/15H2O/15-agua/water CONF29

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF29_orca
O	0.415005	3.167034	-2.284794
H	-0.824707	3.053395	0.844197
H	0.827847	3.111889	-0.406832
O	3.515897	-0.722558	0.458141
H	4.477090	-0.770696	0.474915
O	2.642889	0.710207	-1.636440
H	2.806147	1.631061	-1.408130
H	3.291566	-0.222534	-0.365369
H	1.699868	0.559402	-1.396339
O	-1.805666	2.913043	0.901198
H	-2.199961	3.789073	0.935351
O	0.821647	3.243033	0.557058
H	1.321061	2.494013	0.948634
O	-2.147640	1.488964	-1.450856
H	-2.102846	2.048802	-0.648218
H	-2.670630	0.710613	-1.177197
O	-1.912205	-3.034236	-0.566801
H	-1.237940	-2.876707	-1.249424
H	-1.383257	-3.107895	0.248059
O	-2.690273	0.493365	2.044460
H	-2.477784	1.392787	1.737138
H	-3.012959	0.034306	1.243386
O	-3.343480	-0.772205	-0.341170
H	-4.260261	-1.023769	-0.486865
H	-2.814058	-1.602898	-0.437620
O	2.152207	-3.142160	0.006569
H	2.660545	-2.330392	0.200162
H	1.659214	-2.931831	-0.809357
O	0.138925	0.053250	-0.883177
H	-0.641365	0.589447	-1.148605
H	0.054011	-0.076561	0.093214
O	-0.037367	-3.053604	1.551924
H	0.029874	-3.645776	2.307429
H	0.811541	-3.143810	1.048509
O	-0.140099	-0.362045	1.779770
H	-0.119700	-1.343161	1.811153
H	-1.072564	-0.088814	1.949605
O	0.409313	-2.344076	-2.031803
H	0.299087	-1.432426	-1.666876
H	0.629844	-2.230486	-2.961735
O	2.075695	1.236833	1.972408
H	2.695756	0.664664	1.489037
H	-0.394311	2.643890	-2.260954
H	1.276241	0.679461	2.044591
H	0.105896	4.076949	-2.334159

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.962253
O1	H43	0.963971
H2	O10	0.992587
H3	O12	0.972790
O4	H8	0.989200
O4	H5	0.962544
O6	H9	0.984723
O6	H7	0.962679
O10	H11	0.961282
O12	H13	0.981721
O14	H15	0.979619
O14	H16	0.976851
O17	H19	0.974273
O17	H18	0.972329
O20	H22	0.978050
O20	H21	0.973940
O23	H25	0.989768
O23	H24	0.961769
O26	H27	0.977166
O26	H28	0.976225
O29	H31	0.988636
O29	H30	0.983266
O32	H33	0.962277
O32	H34	0.991064
O35	H36	0.981830
O35	H37	0.986403
O38	H40	0.962450
O38	H39	0.988143
O41	H42	0.972369
O41	H44	0.977241

Solvation input


CPCM Dielectric	-0.09871469Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34184284	Eh
Nuclear Repulsion	1487.48437584	Eh
Electronic Energy	-2631.82621868	Eh
One Electron Energy	-4544.89794423	Eh
Two Electron Energy	1913.07172555	Eh
Potential Energy	-2281.41365334	Eh
Kinetic Energy	1137.07181050	Eh
Virial Ratio	2.00639364

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.62964	-0.04665	-0.67629
y	0.75104	-0.13414	0.61690
z	-1.27790	-0.29717	-1.57507
μ [Debye]			4.63052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34184284	Eh
Dispersion correction	-0.02174744	Eh
Final Single Point Energy	-1144.21657443	Eh
CPCM Dielectric	-0.09871469	Eh
Nuclear Repulsion	1487.48437584	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF29_orca
O	0.417622	3.169243	-2.284053
H	-0.824304	3.051499	0.841504
H	0.832816	3.113009	-0.405582
O	3.516782	-0.722176	0.454106
H	4.477920	-0.769785	0.469302
O	2.641406	0.717192	-1.637899
H	2.803836	1.631887	-1.385488
H	3.290760	-0.216846	-0.364614
H	1.700179	0.559295	-1.397753
O	-1.804772	2.911334	0.897792
H	-2.198429	3.788174	0.936381
O	0.823690	3.246313	0.557951
H	1.322458	2.499238	0.952894
O	-2.149002	1.487627	-1.455777
H	-2.103207	2.049204	-0.654771
H	-2.670954	0.709858	-1.178471
O	-1.915658	-3.038421	-0.564118
H	-1.242203	-2.877567	-1.247275
H	-1.385977	-3.111939	0.250524
O	-2.689541	0.493986	2.044950
H	-2.477028	1.392590	1.735321
H	-3.011684	0.033811	1.244442
O	-3.344185	-0.773311	-0.340908
H	-4.261195	-1.023643	-0.488435
H	-2.815961	-1.605361	-0.435484
O	2.153274	-3.141234	0.005463
H	2.660341	-2.328740	0.198223
H	1.658981	-2.930294	-0.809450
O	0.139087	0.053633	-0.884178
H	-0.641777	0.588077	-1.149535
H	0.053089	-0.077143	0.091601
O	-0.036874	-3.055174	1.551459
H	0.033078	-3.646047	2.307650
H	0.810636	-3.145665	1.045687
O	-0.139127	-0.362507	1.780788
H	-0.119158	-1.343726	1.813538
H	-1.070863	-0.088401	1.952819
O	0.406706	-2.345680	-2.031457
H	0.299206	-1.433479	-1.668252
H	0.622971	-2.233631	-2.962309
O	2.076810	1.235315	1.976029
H	2.696588	0.664176	1.491635
H	-0.390734	2.644273	-2.265165
H	1.276022	0.679707	2.043748
H	0.106460	4.078162	-2.338655

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.962256
O1	H43	0.964049
H2	O10	0.992034
H3	O12	0.972753
O4	H8	0.988305
O4	H5	0.962436
O6	H9	0.984129
O6	H7	0.962685
O10	H11	0.961927
O12	H13	0.981260
O14	H15	0.979325
O14	H16	0.976861
O17	H19	0.974479
O17	H18	0.972687
O20	H22	0.977932
O20	H21	0.973920
O23	H25	0.990087
O23	H24	0.961945
O26	H27	0.976944
O26	H28	0.976168
O29	H31	0.988252
O29	H30	0.982748
O32	H33	0.962210
O32	H34	0.991094
O35	H36	0.981968
O35	H37	0.986337
O38	H40	0.962191
O38	H39	0.987717
O41	H42	0.972092
O41	H44	0.977009

Solvation input


CPCM Dielectric	-0.09900008Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34167182	Eh
Nuclear Repulsion	1487.01375174	Eh
Electronic Energy	-2631.35542356	Eh
One Electron Energy	-4543.93191716	Eh
Two Electron Energy	1912.57649360	Eh
Potential Energy	-2281.41442970	Eh
Kinetic Energy	1137.07275788	Eh
Virial Ratio	2.00639266

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.63307	-0.04650	-0.67956
y	0.74780	-0.13367	0.61413
z	-1.26208	-0.29781	-1.55989
μ [Debye]			4.59793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34167182	Eh
Dispersion correction	-0.02173376	Eh
Final Single Point Energy	-1144.21656773	Eh
CPCM Dielectric	-0.09900008	Eh
Nuclear Repulsion	1487.01375174	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF29_orca
O	0.423799	3.173914	-2.288545
H	-0.822836	3.050624	0.836327
H	0.840381	3.120132	-0.403565
O	3.520751	-0.719563	0.451583
H	4.481831	-0.767582	0.459685
O	2.638631	0.730666	-1.630358
H	2.799172	1.639326	-1.355385
H	3.288507	-0.220009	-0.367189
H	1.698259	0.567454	-1.393675
O	-1.802129	2.907745	0.891339
H	-2.196752	3.784501	0.935063
O	0.829878	3.253358	0.559895
H	1.325076	2.505687	0.955621
O	-2.152065	1.484967	-1.466607
H	-2.106457	2.046450	-0.666187
H	-2.672542	0.707030	-1.186997
O	-1.923363	-3.045801	-0.558303
H	-1.250696	-2.885546	-1.242679
H	-1.392501	-3.120770	0.255647
O	-2.687805	0.495070	2.046073
H	-2.473038	1.392444	1.734137
H	-3.010173	0.035229	1.245720
O	-3.345376	-0.775144	-0.340990
H	-4.262735	-1.024152	-0.489710
H	-2.819119	-1.609095	-0.432751
O	2.154433	-3.138480	0.002513
H	2.662206	-2.325757	0.192255
H	1.660182	-2.927798	-0.812406
O	0.138431	0.053212	-0.885836
H	-0.641328	0.587640	-1.151830
H	0.051114	-0.077061	0.089177
O	-0.036164	-3.059071	1.549616
H	0.037724	-3.648591	2.306439
H	0.812807	-3.143410	1.045448
O	-0.136930	-0.363849	1.784626
H	-0.116712	-1.345129	1.816371
H	-1.068665	-0.090206	1.956069
O	0.399757	-2.350248	-2.031632
H	0.290133	-1.438345	-1.670125
H	0.610302	-2.238108	-2.963579
O	2.077600	1.233793	1.983718
H	2.699956	0.665873	1.499893
H	-0.383244	2.647079	-2.268747
H	1.277866	0.676470	2.047537
H	0.109897	4.081867	-2.343493

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.962254
O1	H43	0.963984
H2	O10	0.991189
H3	O12	0.972684
O4	H8	0.986853
O4	H5	0.962313
O6	H9	0.983339
O6	H7	0.962833
O10	H11	0.962466
O12	H13	0.980220
O14	H15	0.978783
O14	H16	0.976864
O17	H19	0.974653
O17	H18	0.972899
O20	H22	0.977722
O20	H21	0.974017
O23	H25	0.990374
O23	H24	0.962118
O26	H27	0.976910
O26	H28	0.976096
O29	H31	0.987545
O29	H30	0.982034
O32	H33	0.962172
O32	H34	0.990984
O35	H36	0.982002
O35	H37	0.986105
O38	H40	0.961993
O38	H39	0.987052
O41	H42	0.971569
O41	H44	0.976860

Solvation input


CPCM Dielectric	-0.09935146Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34135745	Eh
Nuclear Repulsion	1485.94677433	Eh
Electronic Energy	-2630.28813178	Eh
One Electron Energy	-4541.76642629	Eh
Two Electron Energy	1911.47829451	Eh
Potential Energy	-2281.41762200	Eh
Kinetic Energy	1137.07626455	Eh
Virial Ratio	2.00638927

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.64115	-0.04864	-0.68979
y	0.73673	-0.13259	0.60414
z	-1.25446	-0.29977	-1.55424
μ [Debye]			4.58683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34135745	Eh
Dispersion correction	-0.02170041	Eh
Final Single Point Energy	-1144.21663549	Eh
CPCM Dielectric	-0.09935146	Eh
Nuclear Repulsion	1485.94677433	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF29_orca
O	0.445975	3.192592	-2.297047
H	-0.818666	3.047350	0.820703
H	0.867909	3.141115	-0.395705
O	3.535319	-0.719234	0.441236
H	4.496345	-0.768152	0.431656
O	2.628886	0.780110	-1.605520
H	2.780115	1.668292	-1.253538
H	3.290070	-0.204634	-0.361903
H	1.689937	0.593808	-1.382088
O	-1.795300	2.896528	0.865815
H	-2.191970	3.771678	0.931820
O	0.850029	3.274134	0.567048
H	1.336644	2.525410	0.965636
O	-2.164593	1.474160	-1.503586
H	-2.115714	2.039675	-0.707840
H	-2.678615	0.696573	-1.211747
O	-1.948393	-3.071616	-0.537009
H	-1.281601	-2.911201	-1.226801
H	-1.410620	-3.145311	0.272666
O	-2.681306	0.500149	2.048914
H	-2.459453	1.392768	1.726900
H	-3.005475	0.037357	1.251607
O	-3.348187	-0.782883	-0.339730
H	-4.267109	-1.024287	-0.492594
H	-2.831521	-1.624088	-0.422337
O	2.158167	-3.131068	-0.009883
H	2.664800	-2.316365	0.174605
H	1.660383	-2.921971	-0.822871
O	0.133923	0.050982	-0.892018
H	-0.644245	0.582822	-1.162700
H	0.044433	-0.075553	0.081235
O	-0.030597	-3.069501	1.546839
H	0.057101	-3.655711	2.304876
H	0.814658	-3.147423	1.036140
O	-0.129503	-0.367719	1.795115
H	-0.109944	-1.348630	1.822392
H	-1.060712	-0.094516	1.966350
O	0.370802	-2.366541	-2.032499
H	0.271767	-1.453337	-1.675306
H	0.561799	-2.258250	-2.969332
O	2.083915	1.227768	2.011201
H	2.710275	0.670347	1.522402
H	-0.354178	2.655432	-2.284569
H	1.282885	0.670045	2.057635
H	0.119552	4.095653	-2.362090

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.962446
O1	H43	0.963816
H2	O10	0.989240
H3	O12	0.972063
O4	H8	0.984882
O4	H5	0.962318
O6	H9	0.982983
O6	H7	0.967279
O10	H11	0.963115
O12	H13	0.977882
O14	H15	0.977450
O14	H16	0.976745
O17	H18	0.972706
O17	H19	0.974784
O20	H22	0.977221
O20	H21	0.974515
O23	H25	0.990653
O23	H24	0.962321
O26	H27	0.976962
O26	H28	0.975941
O29	H30	0.980647
O29	H31	0.985516
O32	H33	0.962265
O32	H34	0.990627
O35	H36	0.981485
O35	H37	0.985450
O38	H40	0.962218
O38	H39	0.985564
O41	H42	0.970551
O41	H44	0.977169

Solvation input


CPCM Dielectric	-0.10071213Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34014921	Eh
Nuclear Repulsion	1482.27384834	Eh
Electronic Energy	-2626.61399755	Eh
One Electron Energy	-4534.33202901	Eh
Two Electron Energy	1907.71803146	Eh
Potential Energy	-2281.40323832	Eh
Kinetic Energy	1137.06308912	Eh
Virial Ratio	2.00639987

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.66541	-0.05766	-0.72307
y	0.71847	-0.12291	0.59556
z	-1.23401	-0.30552	-1.53954
μ [Debye]			4.58067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34014921	Eh
Dispersion correction	-0.02158762	Eh
Final Single Point Energy	-1144.21666973	Eh
CPCM Dielectric	-0.10071213	Eh
Nuclear Repulsion	1482.27384834	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF29_orca
O	0.442899	3.191311	-2.293856
H	-0.819756	3.047711	0.823389
H	0.863665	3.137225	-0.396864
O	3.533339	-0.721513	0.444495
H	4.494351	-0.770718	0.437703
O	2.631645	0.772529	-1.605385
H	2.782175	1.666039	-1.280570
H	3.291066	-0.204169	-0.359112
H	1.691607	0.591187	-1.380866
O	-1.797193	2.898613	0.868864
H	-2.193623	3.773432	0.931901
O	0.845997	3.269408	0.566050
H	1.335024	2.520613	0.963554
O	-2.162745	1.474633	-1.496826
H	-2.113806	2.041061	-0.701228
H	-2.678103	0.697588	-1.206258
O	-1.943482	-3.067252	-0.540574
H	-1.276273	-2.906355	-1.229635
H	-1.406360	-3.139431	0.269430
O	-2.682049	0.499719	2.047678
H	-2.461834	1.393055	1.726972
H	-3.006577	0.036202	1.250764
O	-3.347636	-0.782059	-0.339271
H	-4.266348	-1.024351	-0.490886
H	-2.829634	-1.621838	-0.423591
O	2.157159	-3.133133	-0.008604
H	2.664278	-2.319034	0.177474
H	1.659024	-2.924516	-0.821461
O	0.134366	0.051110	-0.891721
H	-0.644585	0.582909	-1.162446
H	0.045706	-0.075668	0.082170
O	-0.030831	-3.067052	1.548028
H	0.054536	-3.654111	2.305591
H	0.814402	-3.146928	1.037567
O	-0.130809	-0.366830	1.791483
H	-0.111674	-1.347706	1.819684
H	-1.061856	-0.092941	1.963622
O	0.374649	-2.364136	-2.032557
H	0.274160	-1.450999	-1.674224
H	0.568379	-2.255586	-2.968735
O	2.083247	1.229190	2.006257
H	2.709415	0.669283	1.519594
H	-0.357187	2.654114	-2.281236
H	1.282305	0.671662	2.055563
H	0.116965	4.094497	-2.357839

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.962326
O1	H43	0.963783
H2	O10	0.989789
H3	O12	0.972105
O4	H8	0.985964
O4	H5	0.962295
O6	H9	0.983344
O6	H7	0.962561
O10	H11	0.962517
O12	H13	0.978699
O14	H15	0.977861
O14	H16	0.976638
O17	H18	0.972554
O17	H19	0.974585
O20	H22	0.977363
O20	H21	0.974370
O23	H25	0.990285
O23	H24	0.962146
O26	H27	0.977012
O26	H28	0.975908
O29	H30	0.981258
O29	H31	0.986102
O32	H33	0.962199
O32	H34	0.990641
O35	H36	0.981468
O35	H37	0.985645
O38	H40	0.962156
O38	H39	0.986063
O41	H42	0.970785
O41	H44	0.977127

Solvation input


CPCM Dielectric	-0.10026864Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34043892	Eh
Nuclear Repulsion	1483.00665528	Eh
Electronic Energy	-2627.34709420	Eh
One Electron Energy	-4535.81932378	Eh
Two Electron Energy	1908.47222958	Eh
Potential Energy	-2281.41316269	Eh
Kinetic Energy	1137.07272377	Eh
Virial Ratio	2.00639160

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.66395	-0.05737	-0.72132
y	0.72678	-0.12002	0.60675
z	-1.24696	-0.30465	-1.55161
μ [Debye]			4.61458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34043892	Eh
Dispersion correction	-0.02160885	Eh
Final Single Point Energy	-1144.21672647	Eh
CPCM Dielectric	-0.10026864	Eh
Nuclear Repulsion	1483.00665528	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF29_orca
O	0.444471	3.194746	-2.291235
H	-0.820407	3.047846	0.822433
H	0.863099	3.136526	-0.396561
O	3.532461	-0.723099	0.445047
H	4.493489	-0.773702	0.436476
O	2.633383	0.776661	-1.602082
H	2.781720	1.670293	-1.277579
H	3.289717	-0.205713	-0.359526
H	1.692840	0.591850	-1.379722
O	-1.798270	2.898890	0.865744
H	-2.195412	3.772752	0.931620
O	0.844706	3.267257	0.566549
H	1.334923	2.517841	0.962748
O	-2.162540	1.471754	-1.496049
H	-2.112844	2.040710	-0.701997
H	-2.678249	0.695578	-1.204106
O	-1.942099	-3.066911	-0.540292
H	-1.275371	-2.905823	-1.229591
H	-1.404445	-3.137538	0.269254
O	-2.681414	0.500884	2.046437
H	-2.461407	1.393952	1.724968
H	-3.007033	0.035600	1.250916
O	-3.347827	-0.782751	-0.337582
H	-4.266624	-1.024602	-0.488502
H	-2.829913	-1.622127	-0.422181
O	2.156379	-3.134398	-0.009488
H	2.664392	-2.320803	0.176861
H	1.657231	-2.927386	-0.822002
O	0.134721	0.050705	-0.893612
H	-0.644891	0.582108	-1.165094
H	0.046739	-0.075697	0.080804
O	-0.029864	-3.065731	1.549373
H	0.055675	-3.652657	2.306998
H	0.815395	-3.145320	1.038995
O	-0.130975	-0.365946	1.787451
H	-0.111875	-1.346741	1.816783
H	-1.061873	-0.091697	1.960557
O	0.373259	-2.364755	-2.032507
H	0.272215	-1.451349	-1.674034
H	0.564890	-2.257097	-2.969251
O	2.083423	1.230413	2.005718
H	2.711375	0.669680	1.522205
H	-0.353080	2.653866	-2.280094
H	1.282966	0.672165	2.054759
H	0.114934	4.096539	-2.355511

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.962266
O1	H43	0.963723
H2	O10	0.990091
H3	O12	0.972116
O4	H8	0.986889
O4	H5	0.962397
O6	H9	0.983982
O6	H7	0.962229
O10	H11	0.962131
O12	H13	0.979240
O14	H15	0.978110
O14	H16	0.976543
O17	H18	0.972424
O17	H19	0.974384
O20	H22	0.977431
O20	H21	0.974328
O23	H25	0.989921
O23	H24	0.962007
O26	H27	0.977108
O26	H28	0.975798
O29	H30	0.981777
O29	H31	0.986511
O32	H33	0.962182
O32	H34	0.990597
O35	H36	0.981419
O35	H37	0.985773
O38	H40	0.962186
O38	H39	0.986419
O41	H42	0.970840
O41	H44	0.977127

Solvation input


CPCM Dielectric	-0.10013117Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34055641	Eh
Nuclear Repulsion	1483.22309204	Eh
Electronic Energy	-2627.56364845	Eh
One Electron Energy	-4536.26262448	Eh
Two Electron Energy	1908.69897603	Eh
Potential Energy	-2281.41574394	Eh
Kinetic Energy	1137.07518753	Eh
Virial Ratio	2.00638952

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.66710	-0.05829	-0.72539
y	0.71884	-0.11724	0.60159
z	-1.24548	-0.30291	-1.54838
μ [Debye]			4.60732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34055641	Eh
Dispersion correction	-0.02161676	Eh
Final Single Point Energy	-1144.21676288	Eh
CPCM Dielectric	-0.10013117	Eh
Nuclear Repulsion	1483.22309204	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF29_orca
O	0.445121	3.196901	-2.287403
H	-0.821672	3.047710	0.820261
H	0.858782	3.130459	-0.395976
O	3.528602	-0.727941	0.444044
H	4.489628	-0.778586	0.438756
O	2.632921	0.779762	-1.599117
H	2.787511	1.673433	-1.277511
H	3.289905	-0.205034	-0.359532
H	1.693098	0.597628	-1.371114
O	-1.800146	2.899544	0.863703
H	-2.198922	3.772155	0.926439
O	0.841109	3.262401	0.567112
H	1.333997	2.513696	0.963472
O	-2.160799	1.468003	-1.492298
H	-2.111456	2.035820	-0.697094
H	-2.675693	0.690238	-1.203392
O	-1.938586	-3.064608	-0.539784
H	-1.271422	-2.904180	-1.228783
H	-1.401011	-3.136115	0.269477
O	-2.680539	0.502165	2.044000
H	-2.460983	1.396112	1.724816
H	-3.007262	0.037091	1.248785
O	-3.348595	-0.783542	-0.334596
H	-4.267237	-1.026122	-0.484200
H	-2.829261	-1.621534	-0.419069
O	2.154444	-3.137202	-0.011741
H	2.662731	-2.324270	0.177098
H	1.654011	-2.931288	-0.823538
O	0.135556	0.049765	-0.897843
H	-0.644764	0.581211	-1.169883
H	0.047900	-0.077047	0.077285
O	-0.027393	-3.061774	1.552456
H	0.057430	-3.648279	2.310481
H	0.816110	-3.145543	1.039902
O	-0.130908	-0.363052	1.778823
H	-0.110534	-1.343781	1.810655
H	-1.062110	-0.089426	1.952617
O	0.369399	-2.364993	-2.032854
H	0.271658	-1.450557	-1.674117
H	0.562212	-2.259712	-2.969466
O	2.085137	1.231881	2.005012
H	2.710623	0.671419	1.517844
H	-0.353793	2.659045	-2.274175
H	1.283749	0.674975	2.053871
H	0.119422	4.099954	-2.349296

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.961985
O1	H43	0.963186
H2	O10	0.990582
H3	O12	0.972245
O4	H8	0.987999
O4	H5	0.962374
O6	H9	0.984086
O6	H7	0.962277
O10	H11	0.961461
O12	H13	0.980102
O14	H15	0.978366
O14	H16	0.976474
O17	H18	0.972401
O17	H19	0.974168
O20	H22	0.977450
O20	H21	0.974282
O23	H25	0.989482
O23	H24	0.961837
O26	H27	0.977177
O26	H28	0.975627
O29	H30	0.982517
O29	H31	0.987238
O32	H33	0.962177
O32	H34	0.990569
O35	H36	0.981457
O35	H37	0.986008
O38	H40	0.962031
O38	H39	0.987137
O41	H42	0.970919
O41	H44	0.977115

Solvation input


CPCM Dielectric	-0.10012497Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34066128	Eh
Nuclear Repulsion	1483.94801221	Eh
Electronic Energy	-2628.28867349	Eh
One Electron Energy	-4537.71968111	Eh
Two Electron Energy	1909.43100762	Eh
Potential Energy	-2281.41715259	Eh
Kinetic Energy	1137.07649131	Eh
Virial Ratio	2.00638846

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.65590	-0.05844	-0.71434
y	0.71987	-0.11169	0.60818
z	-1.23557	-0.30002	-1.53559
μ [Debye]			4.57395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34066128	Eh
Dispersion correction	-0.02164214	Eh
Final Single Point Energy	-1144.21663996	Eh
CPCM Dielectric	-0.10012497	Eh
Nuclear Repulsion	1483.94801221	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF29_orca
O	0.448316	3.200575	-2.285753
H	-0.821673	3.046288	0.817969
H	0.862402	3.133342	-0.394301
O	3.529682	-0.729272	0.443546
H	4.490696	-0.780098	0.435574
O	2.632624	0.785777	-1.593409
H	2.784487	1.677658	-1.265425
H	3.289421	-0.203385	-0.357158
H	1.691623	0.601103	-1.372162
O	-1.800082	2.898141	0.859282
H	-2.198695	3.770865	0.925278
O	0.842104	3.263818	0.568944
H	1.334097	2.515036	0.965532
O	-2.161593	1.464583	-1.496035
H	-2.111535	2.034543	-0.702491
H	-2.676978	0.688136	-1.204335
O	-1.940606	-3.067721	-0.537077
H	-1.273712	-2.905966	-1.226226
H	-1.402792	-3.138436	0.272154
O	-2.679306	0.503363	2.043865
H	-2.459830	1.396743	1.722770
H	-3.006125	0.037025	1.249451
O	-3.349288	-0.785231	-0.333076
H	-4.268186	-1.026494	-0.483695
H	-2.831073	-1.624089	-0.417054
O	2.154375	-3.136984	-0.013633
H	2.662563	-2.323812	0.174271
H	1.653217	-2.931367	-0.825032
O	0.135885	0.049333	-0.899967
H	-0.644440	0.580493	-1.171950
H	0.048011	-0.077309	0.075019
O	-0.026146	-3.062224	1.552740
H	0.060549	-3.647888	2.311250
H	0.816723	-3.145555	1.039085
O	-0.129721	-0.362771	1.777466
H	-0.110163	-1.343517	1.809505
H	-1.060499	-0.088316	1.952054
O	0.365255	-2.366847	-2.032990
H	0.268624	-1.452068	-1.675054
H	0.555405	-2.262428	-2.970285
O	2.086061	1.231463	2.007343
H	2.712236	0.672078	1.520094
H	-0.349624	2.661041	-2.276138
H	1.284811	0.674214	2.054453
H	0.120856	4.102931	-2.350279

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.962102
O1	H43	0.963274
H2	O10	0.990423
H3	O12	0.972254
O4	H8	0.987628
O4	H5	0.962390
O6	H9	0.984143
O6	H7	0.962334
O10	H11	0.961715
O12	H13	0.979803
O14	H15	0.978301
O14	H16	0.976514
O17	H18	0.972542
O17	H19	0.974217
O20	H22	0.977433
O20	H21	0.974371
O23	H25	0.989587
O23	H24	0.961908
O26	H27	0.977145
O26	H28	0.975605
O29	H30	0.982351
O29	H31	0.987096
O32	H33	0.962214
O32	H34	0.990562
O35	H36	0.981464
O35	H37	0.985979
O38	H40	0.962072
O38	H39	0.987054
O41	H42	0.970782
O41	H44	0.977112

Solvation input


CPCM Dielectric	-0.10020873Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34071271	Eh
Nuclear Repulsion	1483.72585451	Eh
Electronic Energy	-2628.06656722	Eh
One Electron Energy	-4537.27405212	Eh
Two Electron Energy	1909.20748490	Eh
Potential Energy	-2281.41562014	Eh
Kinetic Energy	1137.07490743	Eh
Virial Ratio	2.00638991

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.66150	-0.05941	-0.72091
y	0.72313	-0.10797	0.61516
z	-1.23990	-0.30038	-1.54028
μ [Debye]			4.59679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34071271	Eh
Dispersion correction	-0.02163495	Eh
Final Single Point Energy	-1144.21676794	Eh
CPCM Dielectric	-0.10020873	Eh
Nuclear Repulsion	1483.72585451	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF29_orca
O	0.449189	3.202614	-2.285065
H	-0.821886	3.045319	0.819758
H	0.861494	3.134968	-0.394119
O	3.528519	-0.728341	0.443894
H	4.489535	-0.780242	0.436631
O	2.633305	0.783359	-1.594564
H	2.784995	1.676647	-1.269588
H	3.288762	-0.205683	-0.358184
H	1.692771	0.599314	-1.370749
O	-1.800472	2.897629	0.859161
H	-2.198445	3.771181	0.923649
O	0.840682	3.263853	0.569386
H	1.334837	2.516613	0.965366
O	-2.160665	1.463204	-1.495490
H	-2.110699	2.034664	-0.702958
H	-2.678173	0.688629	-1.202174
O	-1.939960	-3.067567	-0.537006
H	-1.272875	-2.905344	-1.226224
H	-1.402653	-3.136096	0.272870
O	-2.678533	0.503067	2.043530
H	-2.461281	1.396589	1.721107
H	-3.006292	0.036229	1.249629
O	-3.349797	-0.785665	-0.333009
H	-4.268721	-1.028366	-0.481643
H	-2.830572	-1.624124	-0.418214
O	2.154056	-3.137351	-0.013416
H	2.661893	-2.323680	0.173128
H	1.652490	-2.930848	-0.824424
O	0.136455	0.049351	-0.900548
H	-0.644584	0.579406	-1.172118
H	0.047921	-0.076967	0.074365
O	-0.025773	-3.061306	1.552889
H	0.059489	-3.647299	2.311282
H	0.816985	-3.146216	1.039164
O	-0.129319	-0.362313	1.775422
H	-0.109265	-1.343064	1.810280
H	-1.059758	-0.087779	1.951507
O	0.365159	-2.366295	-2.032764
H	0.269692	-1.451133	-1.675723
H	0.555836	-2.262345	-2.970113
O	2.084833	1.232451	2.004506
H	2.713206	0.669895	1.523848
H	-0.347761	2.660812	-2.276402
H	1.284200	0.674544	2.053713
H	0.119139	4.104460	-2.346475

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.962305
O1	H43	0.963719
H2	O10	0.990452
H3	O12	0.972310
O4	H8	0.986906
O4	H5	0.962444
O6	H9	0.984159
O6	H7	0.962592
O10	H11	0.962099
O12	H13	0.979468
O14	H15	0.978351
O14	H16	0.976635
O17	H18	0.972800
O17	H19	0.974317
O20	H22	0.977570
O20	H21	0.974442
O23	H25	0.989883
O23	H24	0.961986
O26	H27	0.977117
O26	H28	0.975677
O29	H30	0.982207
O29	H31	0.987041
O32	H33	0.962194
O32	H34	0.990638
O35	H36	0.981575
O35	H37	0.985947
O38	H40	0.962178
O38	H39	0.986972
O41	H42	0.970749
O41	H44	0.977085

Solvation input


CPCM Dielectric	-0.10007293Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34078634	Eh
Nuclear Repulsion	1483.90454985	Eh
Electronic Energy	-2628.24533618	Eh
One Electron Energy	-4537.64658591	Eh
Two Electron Energy	1909.40124972	Eh
Potential Energy	-2281.41460462	Eh
Kinetic Energy	1137.07381828	Eh
Virial Ratio	2.00639094

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.66179	-0.05833	-0.72012
y	0.72141	-0.10757	0.61384
z	-1.22912	-0.30031	-1.52943
μ [Debye]			4.57138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34078634	Eh
Dispersion correction	-0.02163858	Eh
Final Single Point Energy	-1144.21678473	Eh
CPCM Dielectric	-0.10007293	Eh
Nuclear Repulsion	1483.90454985	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF29_orca
O	0.449189	3.202614	-2.285065
H	-0.821886	3.045319	0.819758
H	0.861494	3.134968	-0.394119
O	3.528519	-0.728341	0.443894
H	4.489535	-0.780242	0.436631
O	2.633305	0.783359	-1.594564
H	2.784995	1.676647	-1.269588
H	3.288762	-0.205683	-0.358184
H	1.692771	0.599314	-1.370749
O	-1.800472	2.897629	0.859161
H	-2.198445	3.771181	0.923649
O	0.840682	3.263853	0.569386
H	1.334837	2.516613	0.965366
O	-2.160665	1.463204	-1.495490
H	-2.110699	2.034664	-0.702958
H	-2.678173	0.688629	-1.202174
O	-1.939960	-3.067567	-0.537006
H	-1.272875	-2.905344	-1.226224
H	-1.402653	-3.136096	0.272870
O	-2.678533	0.503067	2.043530
H	-2.461281	1.396589	1.721107
H	-3.006292	0.036229	1.249629
O	-3.349797	-0.785665	-0.333009
H	-4.268721	-1.028366	-0.481643
H	-2.830572	-1.624124	-0.418214
O	2.154056	-3.137351	-0.013416
H	2.661893	-2.323680	0.173128
H	1.652490	-2.930848	-0.824424
O	0.136455	0.049351	-0.900548
H	-0.644584	0.579406	-1.172118
H	0.047921	-0.076967	0.074365
O	-0.025773	-3.061306	1.552889
H	0.059489	-3.647299	2.311282
H	0.816985	-3.146216	1.039164
O	-0.129319	-0.362313	1.775422
H	-0.109265	-1.343064	1.810280
H	-1.059758	-0.087779	1.951507
O	0.365159	-2.366295	-2.032764
H	0.269692	-1.451133	-1.675723
H	0.555836	-2.262345	-2.970113
O	2.084833	1.232451	2.004506
H	2.713206	0.669895	1.523848
H	-0.347761	2.660812	-2.276402
H	1.284200	0.674544	2.053713
H	0.119139	4.104460	-2.346475

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.962305
O1	H43	0.963719
H2	O10	0.990452
H3	O12	0.972310
O4	H8	0.986906
O4	H5	0.962444
O6	H9	0.984159
O6	H7	0.962592
O10	H11	0.962099
O12	H13	0.979468
O14	H15	0.978351
O14	H16	0.976635
O17	H18	0.972800
O17	H19	0.974317
O20	H22	0.977570
O20	H21	0.974442
O23	H25	0.989883
O23	H24	0.961986
O26	H27	0.977117
O26	H28	0.975677
O29	H30	0.982207
O29	H31	0.987041
O32	H33	0.962194
O32	H34	0.990638
O35	H36	0.981575
O35	H37	0.985947
O38	H40	0.962178
O38	H39	0.986972
O41	H42	0.970749
O41	H44	0.977085

Solvation input


CPCM Dielectric	-0.10007415Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34079434	Eh
Nuclear Repulsion	1483.90454985	Eh
Electronic Energy	-2628.24534419	Eh
One Electron Energy	-4537.64681153	Eh
Two Electron Energy	1909.40146734	Eh
Potential Energy	-2281.41523316	Eh
Kinetic Energy	1137.07443882	Eh
Virial Ratio	2.00639040

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.66179	-0.05831	-0.72010
y	0.72141	-0.10748	0.61393
z	-1.22912	-0.30029	-1.52941
μ [Debye]			4.57139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34079434	Eh
Dispersion correction	-0.02163858	Eh
Final Single Point Energy	-1144.21679273	Eh
CPCM Dielectric	-0.10007415	Eh
Nuclear Repulsion	1483.90454985	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF29_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496783
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H30O15
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances