/15H2O/14H2O/water CONF218

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF218_orca
O	1.820523	-2.905748	-0.411565
H	1.195749	-0.534149	3.642926
H	2.222714	2.147853	-0.253132
O	-4.221836	-0.340496	-1.393944
H	-4.766240	-0.147884	-2.163212
O	-0.209181	0.801283	-1.214110
H	0.357685	1.550718	-0.900488
H	-3.473725	-0.871160	-1.747873
H	-0.406788	0.296906	-0.397630
O	1.270381	-0.102456	2.787055
H	2.010641	-0.563144	2.307141
O	1.427106	2.708138	-0.244281
H	1.115155	2.696856	0.687365
O	0.442243	2.564876	2.322566
H	-0.500778	2.401388	2.155242
H	0.793311	1.689474	2.563077
O	-2.804143	1.960775	-0.918011
H	-1.914211	1.651188	-1.165084
H	-3.371204	1.173671	-1.071722
O	-1.001979	-2.848052	-0.103197
H	-1.522773	-3.513258	0.356543
H	-1.052796	-2.035138	0.447945
O	3.170105	-1.302548	1.397665
H	2.672828	-1.925593	0.824984
H	3.421606	-0.580677	0.791558
O	-2.272587	1.791612	1.708026
H	-2.545840	1.928439	0.766835
H	-3.078875	1.826265	2.230483
O	-2.079993	-1.721380	-2.371698
H	-1.458089	-0.997038	-2.510070
H	-1.718917	-2.196669	-1.594797
O	-0.878923	-0.515388	1.189984
H	-0.104105	-0.417135	1.788782
H	-1.500123	0.195207	1.453079
O	3.496683	0.750395	-0.489344
H	4.350514	0.955873	-0.882816
H	3.001736	0.256702	-1.178186
O	1.852351	-0.685944	-2.149881
H	1.923951	-0.629516	-3.107535
H	1.859031	-2.232274	-1.113527
H	1.040881	-0.181071	-1.905995
H	0.870164	-2.980212	-0.216011

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	H42	0.973123
O1	H40	0.973551
H2	O10	0.961480
H3	O12	0.973134
O4	H5	0.961898
O4	H8	0.983128
O6	H7	0.990630
O6	H9	0.979839
O10	H11	0.995257
O12	H13	0.982550
O14	H16	0.973357
O14	H15	0.971604
O17	H18	0.974099
O17	H19	0.982201
O20	H22	0.983448
O20	H21	0.961814
O23	H25	0.975559
O23	H24	0.981546
O26	H27	0.989560
O26	H28	0.961386
O29	H30	0.964667
O29	H31	0.979720
O32	H33	0.984152
O32	H34	0.979823
O35	H36	0.962325
O35	H37	0.981432
O38	H41	0.986337
O38	H39	0.961983

Solvation input


CPCM Dielectric	-0.09932367Eh
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	-1068.05218850	Eh
Nuclear Repulsion	1299.71497068	Eh
Electronic Energy	-2367.76715918	Eh
One Electron Energy	-4064.11224616	Eh
Two Electron Energy	1696.34508698	Eh
Potential Energy	-2129.32619709	Eh
Kinetic Energy	1061.27400859	Eh
Virial Ratio	2.00638683

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49942	0.06855	-0.43087
y	-1.11912	-0.32379	-1.44291
z	-0.34181	-0.02274	-0.36455
μ [Debye]			3.93816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.0521885	Eh
Dispersion correction	-0.01908541	Eh
Final Single Point Energy	-1067.93515183	Eh
CPCM Dielectric	-0.09932367	Eh
Nuclear Repulsion	1299.71497068	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF218_orca
O	1.820862	-2.906932	-0.411902
H	1.194527	-0.538088	3.642161
H	2.223386	2.149166	-0.253692
O	-4.223495	-0.339101	-1.393300
H	-4.767512	-0.147147	-2.163056
O	-0.207846	0.802279	-1.213992
H	0.357584	1.552067	-0.898381
H	-3.474113	-0.868625	-1.747596
H	-0.407404	0.296374	-0.398800
O	1.270512	-0.103499	2.787241
H	2.011725	-0.562054	2.306590
O	1.428390	2.710211	-0.244703
H	1.114962	2.697940	0.686372
O	0.442271	2.564289	2.322276
H	-0.500742	2.401635	2.154161
H	0.792303	1.688059	2.561273
O	-2.804034	1.961496	-0.918664
H	-1.915101	1.649643	-1.166737
H	-3.372726	1.175554	-1.072899
O	-1.001232	-2.849134	-0.101993
H	-1.521474	-3.514688	0.358967
H	-1.051514	-2.036008	0.449844
O	3.170469	-1.303226	1.397335
H	2.672940	-1.925416	0.823797
H	3.421859	-0.581078	0.791336
O	-2.273600	1.791583	1.707476
H	-2.545786	1.928435	0.765933
H	-3.080944	1.823842	2.229265
O	-2.081488	-1.721962	-2.370828
H	-1.460762	-0.998890	-2.509017
H	-1.723750	-2.194502	-1.590664
O	-0.878434	-0.515777	1.188648
H	-0.103384	-0.417343	1.787115
H	-1.499499	0.194857	1.451973
O	3.498142	0.751608	-0.488167
H	4.351818	0.957265	-0.881929
H	3.003249	0.258124	-1.177178
O	1.853805	-0.686071	-2.148853
H	1.926295	-0.628865	-3.106784
H	1.859357	-2.233461	-1.113928
H	1.042203	-0.181307	-1.905567
H	0.870428	-2.980581	-0.215927

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	H42	0.973219
O1	H40	0.973594
H2	O10	0.962044
H3	O12	0.973073
O4	H5	0.961938
O4	H8	0.983613
O6	H7	0.990709
O6	H9	0.979950
O10	H11	0.995337
O12	H13	0.982491
O14	H16	0.973356
O14	H15	0.971593
O17	H18	0.974163
O17	H19	0.982295
O20	H22	0.983985
O20	H21	0.962340
O23	H25	0.975669
O23	H24	0.981632
O26	H27	0.989604
O26	H28	0.961826
O29	H30	0.962928
O29	H31	0.979758
O32	H33	0.984152
O32	H34	0.979828
O35	H36	0.962344
O35	H37	0.981418
O38	H41	0.986242
O38	H39	0.962372

Solvation input


CPCM Dielectric	-0.09949625Eh
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	-1068.05213633	Eh
Nuclear Repulsion	1299.52174774	Eh
Electronic Energy	-2367.57388408	Eh
One Electron Energy	-4063.71427626	Eh
Two Electron Energy	1696.14039218	Eh
Potential Energy	-2129.32063434	Eh
Kinetic Energy	1061.26849800	Eh
Virial Ratio	2.00639201

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.50834	0.06900	-0.43933
y	-1.12087	-0.32356	-1.44443
z	-0.34503	-0.02184	-0.36687
μ [Debye]			3.94920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05213633	Eh
Dispersion correction	-0.01908127	Eh
Final Single Point Energy	-1067.93514439	Eh
CPCM Dielectric	-0.09949625	Eh
Nuclear Repulsion	1299.52174774	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF218_orca
O	1.821457	-2.908539	-0.412321
H	1.191384	-0.542866	3.640658
H	2.225082	2.153776	-0.255624
O	-4.228216	-0.334219	-1.391620
H	-4.769798	-0.144602	-2.163768
O	-0.207144	0.803009	-1.213780
H	0.360207	1.552877	-0.901698
H	-3.478219	-0.865487	-1.743095
H	-0.404430	0.297568	-0.397743
O	1.271054	-0.105633	2.786892
H	2.010282	-0.566450	2.305360
O	1.429218	2.713456	-0.245633
H	1.115717	2.699849	0.685204
O	0.441725	2.562609	2.320516
H	-0.501451	2.400353	2.153324
H	0.790973	1.685976	2.559315
O	-2.804214	1.963760	-0.921019
H	-1.915939	1.649287	-1.168434
H	-3.373978	1.178270	-1.074019
O	-0.999920	-2.851151	-0.098617
H	-1.519075	-3.516598	0.364691
H	-1.050563	-2.036962	0.452737
O	3.171579	-1.303675	1.396225
H	2.675061	-1.925866	0.821569
H	3.422578	-0.581330	0.790146
O	-2.276011	1.790529	1.705326
H	-2.546999	1.927902	0.763460
H	-3.084485	1.819505	2.226235
O	-2.087695	-1.721772	-2.364340
H	-1.466887	-1.002034	-2.509657
H	-1.725119	-2.194521	-1.586701
O	-0.877574	-0.516590	1.186313
H	-0.102977	-0.417991	1.785339
H	-1.499118	0.193542	1.449757
O	3.500555	0.755083	-0.485965
H	4.354519	0.960441	-0.879363
H	3.006858	0.260534	-1.174969
O	1.856914	-0.685798	-2.146826
H	1.930717	-0.627897	-3.104933
H	1.859939	-2.235235	-1.114573
H	1.045428	-0.180497	-1.904727
H	0.870787	-2.981948	-0.216584

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	H42	0.973383
O1	H40	0.973641
H2	O10	0.962516
H3	O12	0.973006
O4	H5	0.962018
O4	H8	0.984010
O6	H7	0.990749
O6	H9	0.979953
O10	H11	0.995331
O12	H13	0.982306
O14	H16	0.973388
O14	H15	0.971525
O17	H18	0.974238
O17	H19	0.982362
O20	H22	0.984611
O20	H21	0.962806
O23	H25	0.975764
O23	H24	0.981775
O26	H27	0.989655
O26	H28	0.962193
O29	H30	0.961531
O29	H31	0.979630
O32	H33	0.984152
O32	H34	0.979800
O35	H36	0.962387
O35	H37	0.981347
O38	H41	0.986129
O38	H39	0.962688

Solvation input


CPCM Dielectric	-0.09960682Eh
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	-1068.05201332	Eh
Nuclear Repulsion	1299.25241452	Eh
Electronic Energy	-2367.30442784	Eh
One Electron Energy	-4063.18029820	Eh
Two Electron Energy	1695.87587036	Eh
Potential Energy	-2129.31701669	Eh
Kinetic Energy	1061.26500336	Eh
Virial Ratio	2.00639521

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.50188	0.06986	-0.43203
y	-1.13413	-0.32459	-1.45872
z	-0.35658	-0.02122	-0.37779
μ [Debye]			3.98441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05201332	Eh
Dispersion correction	-0.01907159	Eh
Final Single Point Energy	-1067.93508613	Eh
CPCM Dielectric	-0.09960682	Eh
Nuclear Repulsion	1299.25241452	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF218_orca
O	1.821713	-2.909203	-0.412635
H	1.191821	-0.544047	3.639888
H	2.225782	2.154404	-0.255156
O	-4.229025	-0.333311	-1.390886
H	-4.772325	-0.142456	-2.161544
O	-0.206073	0.803633	-1.214358
H	0.359711	1.553821	-0.900584
H	-3.480443	-0.864685	-1.744954
H	-0.405140	0.297578	-0.399114
O	1.270186	-0.107332	2.785907
H	2.011082	-0.565932	2.304843
O	1.430335	2.714639	-0.246118
H	1.116113	2.701740	0.684469
O	0.441282	2.561739	2.319620
H	-0.501758	2.399234	2.152080
H	0.790609	1.685177	2.558570
O	-2.804202	1.964234	-0.921926
H	-1.915687	1.650417	-1.169349
H	-3.373560	1.178545	-1.075376
O	-0.999378	-2.851894	-0.097495
H	-1.518043	-3.517221	0.366349
H	-1.049910	-2.037636	0.453770
O	3.171940	-1.304217	1.395826
H	2.674761	-1.925938	0.821219
H	3.423445	-0.582014	0.789802
O	-2.277053	1.789131	1.704213
H	-2.548107	1.926891	0.762442
H	-3.085273	1.819244	2.225242
O	-2.089097	-1.722548	-2.362825
H	-1.468631	-1.001618	-2.505740
H	-1.728825	-2.195364	-1.584180
O	-0.877455	-0.516946	1.184924
H	-0.103077	-0.418688	1.784264
H	-1.499341	0.192666	1.448867
O	3.502108	0.756025	-0.484828
H	4.355912	0.961759	-0.878389
H	3.008092	0.262531	-1.174284
O	1.859016	-0.685366	-2.146116
H	1.932124	-0.627727	-3.104202
H	1.860269	-2.235586	-1.114577
H	1.047286	-0.180617	-1.903819
H	0.871030	-2.982415	-0.216693

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	H42	0.973423
O1	H40	0.973637
H2	O10	0.962364
H3	O12	0.972975
O4	H5	0.962037
O4	H8	0.983919
O6	H7	0.990630
O6	H9	0.979970
O10	H11	0.995321
O12	H13	0.982290
O14	H16	0.973390
O14	H15	0.971495
O17	H18	0.974247
O17	H19	0.982356
O20	H22	0.984613
O20	H21	0.962717
O23	H25	0.975755
O23	H24	0.981783
O26	H27	0.989637
O26	H28	0.962080
O29	H30	0.961843
O29	H31	0.979612
O32	H33	0.984136
O32	H34	0.979774
O35	H36	0.962392
O35	H37	0.981294
O38	H41	0.986096
O38	H39	0.962598

Solvation input


CPCM Dielectric	-0.09957976Eh
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	-1068.05209640	Eh
Nuclear Repulsion	1299.17646349	Eh
Electronic Energy	-2367.22855989	Eh
One Electron Energy	-4063.02849451	Eh
Two Electron Energy	1695.79993462	Eh
Potential Energy	-2129.31916954	Eh
Kinetic Energy	1061.26707314	Eh
Virial Ratio	2.00639332

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.50830	0.06965	-0.43865
y	-1.12794	-0.32318	-1.45112
z	-0.35189	-0.02042	-0.37231
μ [Debye]			3.96779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.0520964	Eh
Dispersion correction	-0.01906888	Eh
Final Single Point Energy	-1067.93518887	Eh
CPCM Dielectric	-0.09957976	Eh
Nuclear Repulsion	1299.17646349	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF218_orca
O	1.822566	-2.910414	-0.413539
H	1.190744	-0.548185	3.636910
H	2.227471	2.157444	-0.256067
O	-4.233931	-0.328668	-1.389656
H	-4.773889	-0.139846	-2.163151
O	-0.203899	0.804866	-1.215767
H	0.358831	1.555679	-0.898964
H	-3.485116	-0.863101	-1.738206
H	-0.405672	0.297907	-0.401711
O	1.269449	-0.110416	2.784001
H	2.012138	-0.566764	2.303586
O	1.431920	2.717482	-0.246772
H	1.117167	2.702281	0.683622
O	0.440240	2.560154	2.318644
H	-0.502485	2.397652	2.149552
H	0.789754	1.683410	2.556367
O	-2.803441	1.965554	-0.923807
H	-1.915595	1.650820	-1.172206
H	-3.374868	1.181462	-1.078191
O	-0.997843	-2.853781	-0.094684
H	-1.515631	-3.518432	0.370306
H	-1.048164	-2.038909	0.455395
O	3.172986	-1.305493	1.394836
H	2.675960	-1.926730	0.819678
H	3.424134	-0.581831	0.790495
O	-2.279233	1.786502	1.702290
H	-2.548941	1.925960	0.760400
H	-3.088073	1.815218	2.221796
O	-2.095711	-1.723202	-2.356959
H	-1.473492	-1.002303	-2.501109
H	-1.735823	-2.196125	-1.578298
O	-0.876871	-0.517508	1.182119
H	-0.102640	-0.419183	1.781681
H	-1.499628	0.191235	1.446252
O	3.504822	0.758884	-0.482760
H	4.358977	0.964356	-0.875691
H	3.011676	0.264581	-1.172098
O	1.863116	-0.684408	-2.144668
H	1.936848	-0.626497	-3.102389
H	1.861110	-2.236297	-1.114930
H	1.051088	-0.180010	-1.903070
H	0.872132	-2.982714	-0.216096

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	H40	0.973585
O1	H42	0.973415
H2	O10	0.961920
H3	O12	0.972949
O4	H5	0.962031
O4	H8	0.983783
O6	H7	0.990328
O6	H9	0.980004
O10	H11	0.995309
O12	H13	0.982310
O14	H16	0.973320
O14	H15	0.971457
O17	H18	0.974182
O17	H19	0.982427
O20	H22	0.984447
O20	H21	0.962331
O23	H25	0.975700
O23	H24	0.981721
O26	H27	0.989620
O26	H28	0.961734
O29	H30	0.963136
O29	H31	0.979535
O32	H33	0.984163
O32	H34	0.979750
O35	H36	0.962390
O35	H37	0.981181
O38	H41	0.985990
O38	H39	0.962299

Solvation input


CPCM Dielectric	-0.09963124Eh
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	-1068.05200193	Eh
Nuclear Repulsion	1298.96304969	Eh
Electronic Energy	-2367.01505162	Eh
One Electron Energy	-4062.58848958	Eh
Two Electron Energy	1695.57343796	Eh
Potential Energy	-2129.32022120	Eh
Kinetic Energy	1061.26821927	Eh
Virial Ratio	2.00639215

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.50801	0.06955	-0.43846
y	-1.13037	-0.32284	-1.45321
z	-0.35183	-0.02033	-0.37216
μ [Debye]			3.97249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05200193	Eh
Dispersion correction	-0.01906324	Eh
Final Single Point Energy	-1067.93514826	Eh
CPCM Dielectric	-0.09963124	Eh
Nuclear Repulsion	1298.96304969	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF218_orca
O	1.823222	-2.910314	-0.413386
H	1.189271	-0.549671	3.635388
H	2.228142	2.158424	-0.255039
O	-4.235829	-0.327568	-1.388094
H	-4.778859	-0.136764	-2.158914
O	-0.204093	0.804958	-1.216506
H	0.361605	1.555000	-0.903479
H	-3.488167	-0.860622	-1.740802
H	-0.402643	0.299533	-0.400788
O	1.269512	-0.111463	2.782883
H	2.010641	-0.570158	2.302394
O	1.432404	2.718231	-0.247470
H	1.116532	2.703422	0.682534
O	0.439637	2.559145	2.317322
H	-0.503318	2.396940	2.149365
H	0.789175	1.682598	2.555448
O	-2.803758	1.966331	-0.925858
H	-1.915596	1.651877	-1.173176
H	-3.375000	1.181712	-1.078307
O	-0.997135	-2.854997	-0.093059
H	-1.514221	-3.519589	0.372655
H	-1.047306	-2.039694	0.456309
O	3.173836	-1.305961	1.394626
H	2.677456	-1.927663	0.819478
H	3.425593	-0.582280	0.790680
O	-2.280300	1.785526	1.700472
H	-2.549999	1.924611	0.758523
H	-3.089347	1.813046	2.219675
O	-2.098767	-1.723957	-2.353719
H	-1.476958	-1.002502	-2.497886
H	-1.738440	-2.196274	-1.574951
O	-0.876670	-0.517625	1.181019
H	-0.102474	-0.419230	1.780741
H	-1.499745	0.191024	1.444707
O	3.506642	0.760219	-0.481161
H	4.360738	0.966153	-0.873969
H	3.013399	0.266562	-1.170858
O	1.865199	-0.683530	-2.143553
H	1.939951	-0.625767	-3.101174
H	1.862221	-2.236477	-1.114993
H	1.052947	-0.179058	-1.902955
H	0.872670	-2.983537	-0.217006

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	H40	0.973565
O1	H42	0.973384
H2	O10	0.961889
H3	O12	0.972954
O4	H5	0.962004
O4	H8	0.983640
O6	H7	0.990234
O6	H9	0.979935
O10	H11	0.995260
O12	H13	0.982294
O14	H16	0.973250
O14	H15	0.971434
O17	H18	0.974104
O17	H19	0.982438
O20	H22	0.984399
O20	H21	0.962263
O23	H25	0.975626
O23	H24	0.981683
O26	H27	0.989621
O26	H28	0.961710
O29	H30	0.963290
O29	H31	0.979489
O32	H33	0.984240
O32	H34	0.979764
O35	H36	0.962386
O35	H37	0.981156
O38	H41	0.985968
O38	H39	0.962269

Solvation input


CPCM Dielectric	-0.09963881Eh
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	-1068.05200617	Eh
Nuclear Repulsion	1298.87868142	Eh
Electronic Energy	-2366.93068759	Eh
One Electron Energy	-4062.42419876	Eh
Two Electron Energy	1695.49351117	Eh
Potential Energy	-2129.32158127	Eh
Kinetic Energy	1061.26957511	Eh
Virial Ratio	2.00639087

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.50735	0.06966	-0.43769
y	-1.12899	-0.32313	-1.45212
z	-0.35245	-0.01990	-0.37235
μ [Debye]			3.96950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05200617	Eh
Dispersion correction	-0.01905926	Eh
Final Single Point Energy	-1067.93516616	Eh
CPCM Dielectric	-0.09963881	Eh
Nuclear Repulsion	1298.87868142	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF218_orca
O	1.823222	-2.910314	-0.413386
H	1.189271	-0.549671	3.635388
H	2.228142	2.158424	-0.255039
O	-4.235829	-0.327568	-1.388094
H	-4.778859	-0.136764	-2.158914
O	-0.204093	0.804958	-1.216506
H	0.361605	1.555000	-0.903479
H	-3.488167	-0.860622	-1.740802
H	-0.402643	0.299533	-0.400788
O	1.269512	-0.111463	2.782883
H	2.010641	-0.570158	2.302394
O	1.432404	2.718231	-0.247470
H	1.116532	2.703422	0.682534
O	0.439637	2.559145	2.317322
H	-0.503318	2.396940	2.149365
H	0.789175	1.682598	2.555448
O	-2.803758	1.966331	-0.925858
H	-1.915596	1.651877	-1.173176
H	-3.375000	1.181712	-1.078307
O	-0.997135	-2.854997	-0.093059
H	-1.514221	-3.519589	0.372655
H	-1.047306	-2.039694	0.456309
O	3.173836	-1.305961	1.394626
H	2.677456	-1.927663	0.819478
H	3.425593	-0.582280	0.790680
O	-2.280300	1.785526	1.700472
H	-2.549999	1.924611	0.758523
H	-3.089347	1.813046	2.219675
O	-2.098767	-1.723957	-2.353719
H	-1.476958	-1.002502	-2.497886
H	-1.738440	-2.196274	-1.574951
O	-0.876670	-0.517625	1.181019
H	-0.102474	-0.419230	1.780741
H	-1.499745	0.191024	1.444707
O	3.506642	0.760219	-0.481161
H	4.360738	0.966153	-0.873969
H	3.013399	0.266562	-1.170858
O	1.865199	-0.683530	-2.143553
H	1.939951	-0.625767	-3.101174
H	1.862221	-2.236477	-1.114993
H	1.052947	-0.179058	-1.902955
H	0.872670	-2.983537	-0.217006

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	H40	0.973565
O1	H42	0.973384
H2	O10	0.961889
H3	O12	0.972954
O4	H5	0.962004
O4	H8	0.983640
O6	H7	0.990234
O6	H9	0.979935
O10	H11	0.995260
O12	H13	0.982294
O14	H16	0.973250
O14	H15	0.971434
O17	H18	0.974104
O17	H19	0.982438
O20	H22	0.984399
O20	H21	0.962263
O23	H25	0.975626
O23	H24	0.981683
O26	H27	0.989621
O26	H28	0.961710
O29	H30	0.963290
O29	H31	0.979489
O32	H33	0.984240
O32	H34	0.979764
O35	H36	0.962386
O35	H37	0.981156
O38	H41	0.985968
O38	H39	0.962269

Solvation input


CPCM Dielectric	-0.09962840Eh
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	-1068.05199239	Eh
Nuclear Repulsion	1298.87868142	Eh
Electronic Energy	-2366.93067381	Eh
One Electron Energy	-4062.42434220	Eh
Two Electron Energy	1695.49366839	Eh
Potential Energy	-2129.32147240	Eh
Kinetic Energy	1061.26948002	Eh
Virial Ratio	2.00639094

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.50735	0.06948	-0.43787
y	-1.12899	-0.32304	-1.45203
z	-0.35245	-0.01979	-0.37224
μ [Debye]			3.96935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05199239	Eh
Dispersion correction	-0.01905926	Eh
Final Single Point Energy	-1067.93515237	Eh
CPCM Dielectric	-0.0996284	Eh
Nuclear Repulsion	1298.87868142	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF218_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496913
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H28O14
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