/15H2O/15-agua/water CONF24

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF24_orca
O	1.496726	1.069285	2.559891
H	-0.573092	4.845424	0.143550
H	0.515948	3.051953	-0.997960
O	0.840537	-2.844234	-2.456597
H	1.054257	-3.460553	-3.163566
O	1.491763	0.346320	-0.062573
H	1.391517	1.149214	-0.626124
H	0.606507	-1.992135	-2.896815
H	1.601896	0.666260	0.857511
O	-0.582637	3.874539	0.046349
H	-0.605332	3.504043	0.969491
O	1.053486	2.516384	-1.622091
H	0.387249	2.122545	-2.195314
O	-2.846382	2.599211	-0.901319
H	-2.978272	2.021534	-0.131739
H	-2.088849	3.151910	-0.627453
O	1.563832	-3.138902	1.549247
H	2.101817	-3.857173	1.897868
H	2.080691	-2.752019	0.796317
O	-0.736340	2.725239	2.424443
H	-1.421770	2.058323	2.210204
H	0.082920	2.204886	2.533045
O	-0.647546	-3.431977	-0.155174
H	0.082263	-3.503374	0.486938
H	-0.190950	-3.345882	-1.014385
O	2.755745	-2.019819	-0.569787
H	2.183876	-2.381134	-1.273793
H	2.413141	-1.110894	-0.442181
O	-1.934431	0.290522	-2.236296
H	-2.187905	1.182931	-1.939724
H	-1.648917	-0.155242	-1.408988
O	0.504851	-1.305293	3.298046
H	-0.416139	-1.209607	2.958596
H	0.913113	-1.960461	2.680344
O	-0.994500	-0.745592	0.083562
H	-0.921835	-1.729233	0.059639
H	-0.074520	-0.393112	0.051078
O	0.262035	-0.471372	-3.610101
H	0.994327	0.082172	-3.314158
H	-0.524542	-0.099724	-3.143875
O	-2.565214	0.901012	1.513119
H	-3.207620	0.422939	2.055340
H	1.189760	0.190643	2.904140
H	-2.012902	0.216111	1.063822
H	2.308127	1.275476	3.040913

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	H43	0.992344
O1	H45	0.965541
H2	O10	0.975785
H3	O12	0.982507
O4	H5	0.961941
O4	H8	0.987236
O6	H9	0.980329
O6	H7	0.986041
O10	H11	0.994974
O12	H13	0.963102
O14	H15	0.971267
O14	H16	0.976901
O17	H19	0.991829
O17	H18	0.962745
O20	H22	0.976601
O20	H21	0.980046
O23	H25	0.976799
O23	H24	0.974693
O26	H28	0.979697
O26	H27	0.976323
O29	H31	0.982172
O29	H30	0.973960
O32	H34	0.988675
O32	H33	0.986207
O35	H37	0.985728
O35	H36	0.986611
O38	H39	0.964492
O38	H40	0.987012
O41	H42	0.967080
O41	H44	0.987930

Solvation input


CPCM Dielectric	-0.10412568Eh
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	-1144.34175977	Eh
Nuclear Repulsion	1465.69375393	Eh
Electronic Energy	-2610.03551370	Eh
One Electron Energy	-4500.44246172	Eh
Two Electron Energy	1890.40694802	Eh
Potential Energy	-2281.32685814	Eh
Kinetic Energy	1136.98509837	Eh
Virial Ratio	2.00647032

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.44075	0.39469	1.83544
y	-0.44517	-0.04552	-0.49069
z	1.50764	0.42809	1.93573
μ [Debye]			6.89415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34175977	Eh
Dispersion correction	-0.02108253	Eh
Final Single Point Energy	-1144.21777163	Eh
CPCM Dielectric	-0.10412568	Eh
Nuclear Repulsion	1465.69375393	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF24_orca
O	1.496259	1.067815	2.560454
H	-0.566791	4.838366	0.156643
H	0.506232	3.069918	-1.012797
O	0.841407	-2.842901	-2.456206
H	1.055181	-3.458723	-3.163560
O	1.491643	0.342054	-0.058922
H	1.386620	1.137578	-0.631779
H	0.603535	-1.991918	-2.897560
H	1.602860	0.671430	0.858076
O	-0.584912	3.880046	0.052565
H	-0.597074	3.498376	0.971926
O	1.042898	2.509453	-1.616720
H	0.384292	2.121086	-2.203210
O	-2.852113	2.597070	-0.899944
H	-2.979817	2.030946	-0.123314
H	-2.073459	3.134592	-0.652062
O	1.561341	-3.135119	1.548171
H	2.098837	-3.853630	1.896501
H	2.082903	-2.737839	0.803521
O	-0.735254	2.727191	2.432532
H	-1.422416	2.064964	2.209902
H	0.082802	2.203633	2.533338
O	-0.649487	-3.434130	-0.156695
H	0.079832	-3.502158	0.486606
H	-0.193428	-3.336142	-1.013945
O	2.759216	-2.024306	-0.571854
H	2.184367	-2.376787	-1.277851
H	2.415828	-1.117900	-0.428976
O	-1.933690	0.285398	-2.235290
H	-2.181904	1.181448	-1.939769
H	-1.644374	-0.155092	-1.406495
O	0.499773	-1.304479	3.286369
H	-0.397067	-1.207597	2.938924
H	0.914355	-1.964293	2.686343
O	-0.995627	-0.748892	0.096379
H	-0.920646	-1.731524	0.060253
H	-0.077515	-0.393371	0.048223
O	0.266023	-0.468286	-3.610388
H	0.993604	0.085022	-3.308329
H	-0.526968	-0.103089	-3.151843
O	-2.568541	0.901108	1.510834
H	-3.201273	0.423386	2.056482
H	1.176627	0.195237	2.904208
H	-2.013615	0.216725	1.070368
H	2.306006	1.266487	3.042156

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	H43	0.990820
O1	H45	0.962911
H2	O10	0.964125
H3	O12	0.983288
O4	H5	0.961918
O4	H8	0.987699
O6	H9	0.980685
O6	H7	0.985928
O10	H11	0.995512
O12	H13	0.963619
O14	H15	0.969515
O14	H16	0.978099
O17	H19	0.992150
O17	H18	0.962545
O20	H22	0.976468
O20	H21	0.979949
O23	H25	0.975945
O23	H24	0.974869
O26	H28	0.979746
O26	H27	0.976282
O29	H31	0.982159
O29	H30	0.975627
O32	H34	0.983496
O32	H33	0.966657
O35	H37	0.985720
O35	H36	0.986151
O38	H39	0.962686
O38	H40	0.986137
O41	H42	0.962445
O41	H44	0.985055

Solvation input


CPCM Dielectric	-0.10379589Eh
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	-1144.34256975	Eh
Nuclear Repulsion	1466.11094253	Eh
Electronic Energy	-2610.45351228	Eh
One Electron Energy	-4501.17209337	Eh
Two Electron Energy	1890.71858109	Eh
Potential Energy	-2281.41160209	Eh
Kinetic Energy	1137.06903234	Eh
Virial Ratio	2.00639674

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.49796	0.38862	1.88658
y	-0.41195	-0.04084	-0.45278
z	1.45614	0.42001	1.87615
μ [Debye]			6.86010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34256975	Eh
Dispersion correction	-0.02110132	Eh
Final Single Point Energy	-1144.2187663	Eh
CPCM Dielectric	-0.10379589	Eh
Nuclear Repulsion	1466.11094253	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF24_orca
O	1.494916	1.067925	2.561203
H	-0.558873	4.837362	0.158228
H	0.504082	3.059601	-1.006924
O	0.843031	-2.839155	-2.455345
H	1.056413	-3.456463	-3.161617
O	1.490895	0.342958	-0.059183
H	1.379848	1.138207	-0.631361
H	0.606215	-1.989265	-2.899496
H	1.603527	0.671326	0.858223
O	-0.579780	3.881943	0.055966
H	-0.600827	3.500033	0.974727
O	1.033821	2.507112	-1.622710
H	0.374034	2.119728	-2.207980
O	-2.844798	2.592787	-0.905849
H	-2.983862	2.032652	-0.127259
H	-2.074110	3.135128	-0.649942
O	1.561940	-3.132864	1.549554
H	2.094476	-3.853935	1.899760
H	2.080129	-2.748865	0.795945
O	-0.733026	2.728420	2.437022
H	-1.421124	2.067911	2.214270
H	0.083989	2.203305	2.536903
O	-0.649206	-3.432226	-0.157977
H	0.079255	-3.500954	0.486406
H	-0.192456	-3.334808	-1.014557
O	2.760855	-2.022276	-0.570662
H	2.187569	-2.376499	-1.277290
H	2.415819	-1.116583	-0.429728
O	-1.931405	0.278134	-2.235653
H	-2.183411	1.174104	-1.941949
H	-1.643660	-0.157954	-1.404464
O	0.494450	-1.303464	3.277749
H	-0.393632	-1.203497	2.923233
H	0.917144	-1.959245	2.682206
O	-0.995193	-0.749368	0.105806
H	-0.918554	-1.731432	0.066200
H	-0.077911	-0.392006	0.059669
O	0.268989	-0.465119	-3.612420
H	0.997945	0.084071	-3.307803
H	-0.522917	-0.104112	-3.150312
O	-2.572617	0.905317	1.510499
H	-3.199125	0.427119	2.061109
H	1.177906	0.191606	2.895362
H	-2.018869	0.220674	1.071277
H	2.304718	1.263826	3.042501

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	H43	0.989996
O1	H45	0.962187
H2	O10	0.961104
H3	O12	0.982375
O4	H5	0.961988
O4	H8	0.987758
O6	H9	0.980890
O6	H7	0.985972
O10	H11	0.995198
O12	H13	0.963289
O14	H15	0.969171
O14	H16	0.976515
O17	H19	0.991918
O17	H18	0.962384
O20	H22	0.976338
O20	H21	0.979474
O23	H25	0.975623
O23	H24	0.974991
O26	H28	0.979384
O26	H27	0.976450
O29	H31	0.981756
O29	H30	0.975977
O32	H34	0.981525
O32	H33	0.961439
O35	H37	0.985516
O35	H36	0.985846
O38	H39	0.962174
O38	H40	0.985386
O41	H42	0.961435
O41	H44	0.984017

Solvation input


CPCM Dielectric	-0.10355069Eh
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	-1144.34262141	Eh
Nuclear Repulsion	1466.53390351	Eh
Electronic Energy	-2610.87652492	Eh
One Electron Energy	-4501.97949303	Eh
Two Electron Energy	1891.10296811	Eh
Potential Energy	-2281.43495303	Eh
Kinetic Energy	1137.09233162	Eh
Virial Ratio	2.00637617

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.48825	0.38135	1.86960
y	-0.43217	-0.03738	-0.46956
z	1.46440	0.41490	1.87931
μ [Debye]			6.84291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34262141	Eh
Dispersion correction	-0.02111667	Eh
Final Single Point Energy	-1144.21886956	Eh
CPCM Dielectric	-0.10355069	Eh
Nuclear Repulsion	1466.53390351	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF24_orca
O	1.494982	1.068134	2.560826
H	-0.551205	4.837715	0.162890
H	0.497074	3.058092	-1.011095
O	0.844366	-2.836231	-2.455343
H	1.057690	-3.454109	-3.161171
O	1.490453	0.342179	-0.058460
H	1.374677	1.135255	-0.632620
H	0.608521	-1.986748	-2.900791
H	1.603927	0.672877	0.857970
O	-0.576834	3.882378	0.060365
H	-0.595304	3.498994	0.978137
O	1.024851	2.502034	-1.625112
H	0.367114	2.117159	-2.214057
O	-2.842522	2.590899	-0.910606
H	-2.984251	2.032495	-0.131485
H	-2.071816	3.132455	-0.654781
O	1.562334	-3.134455	1.547969
H	2.094713	-3.855512	1.898117
H	2.083529	-2.744317	0.799575
O	-0.731633	2.729619	2.442221
H	-1.420678	2.070742	2.219220
H	0.084619	2.202977	2.541212
O	-0.649096	-3.431006	-0.159357
H	0.078936	-3.501620	0.485178
H	-0.192121	-3.332065	-1.015618
O	2.762388	-2.023172	-0.570830
H	2.188910	-2.376260	-1.277905
H	2.417415	-1.117660	-0.428846
O	-1.930489	0.271869	-2.234397
H	-2.182511	1.167955	-1.940539
H	-1.642282	-0.162426	-1.402903
O	0.488954	-1.302647	3.268486
H	-0.394827	-1.198747	2.904099
H	0.917846	-1.959504	2.679225
O	-0.995407	-0.749821	0.115312
H	-0.919501	-1.731718	0.071473
H	-0.078156	-0.392940	0.067348
O	0.271920	-0.462531	-3.614001
H	1.000963	0.084493	-3.305840
H	-0.520829	-0.105052	-3.150898
O	-2.577826	0.910525	1.511308
H	-3.198905	0.431331	2.067403
H	1.173747	0.192756	2.893308
H	-2.022132	0.225931	1.075069
H	2.304862	1.260848	3.043167

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	H43	0.989961
O1	H45	0.962132
H2	O10	0.961164
H3	O12	0.982225
O4	H5	0.962015
O4	H8	0.987759
O6	H9	0.980858
O6	H7	0.985918
O10	H11	0.994801
O12	H13	0.963121
O14	H15	0.968985
O14	H16	0.976072
O17	H19	0.991940
O17	H18	0.962265
O20	H22	0.976431
O20	H21	0.979097
O23	H25	0.975602
O23	H24	0.974906
O26	H28	0.979346
O26	H27	0.976475
O29	H31	0.981355
O29	H30	0.976134
O32	H34	0.981141
O32	H33	0.961583
O35	H37	0.985400
O35	H36	0.985802
O38	H39	0.962134
O38	H40	0.985244
O41	H42	0.961565
O41	H44	0.983753

Solvation input


CPCM Dielectric	-0.10344306Eh
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	-1144.34266573	Eh
Nuclear Repulsion	1466.72527124	Eh
Electronic Energy	-2611.06793697	Eh
One Electron Energy	-4502.36263123	Eh
Two Electron Energy	1891.29469426	Eh
Potential Energy	-2281.44571799	Eh
Kinetic Energy	1137.10305226	Eh
Virial Ratio	2.00636672

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.50419	0.37788	1.88207
y	-0.42629	-0.03540	-0.46169
z	1.46335	0.40948	1.87283
μ [Debye]			6.85005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34266573	Eh
Dispersion correction	-0.02112744	Eh
Final Single Point Energy	-1144.21892882	Eh
CPCM Dielectric	-0.10344306	Eh
Nuclear Repulsion	1466.72527124	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF24_orca
O	1.495264	1.069544	2.560388
H	-0.532818	4.838792	0.172502
H	0.480063	3.051903	-1.019482
O	0.849030	-2.829947	-2.454794
H	1.061678	-3.448246	-3.160502
O	1.489711	0.342052	-0.056979
H	1.365010	1.129743	-0.636496
H	0.613795	-1.981059	-2.901696
H	1.605069	0.678689	0.856925
O	-0.568422	3.882512	0.071652
H	-0.585888	3.499065	0.988442
O	1.003080	2.490574	-1.632475
H	0.347928	2.108597	-2.225455
O	-2.836350	2.585185	-0.922458
H	-2.983719	2.032228	-0.140767
H	-2.064680	3.125147	-0.668304
O	1.566051	-3.139224	1.543139
H	2.096778	-3.859276	1.897463
H	2.090235	-2.747635	0.797667
O	-0.727750	2.733031	2.456671
H	-1.418874	2.077781	2.232646
H	0.087369	2.203455	2.551827
O	-0.648226	-3.428756	-0.161167
H	0.080867	-3.504524	0.481259
H	-0.193169	-3.323195	-1.017871
O	2.767421	-2.023350	-0.571537
H	2.193640	-2.373893	-1.279745
H	2.421340	-1.118874	-0.426019
O	-1.927911	0.254407	-2.229264
H	-2.178185	1.151666	-1.936590
H	-1.639669	-0.176029	-1.396776
O	0.472676	-1.300920	3.239100
H	-0.406250	-1.185247	2.862548
H	0.906930	-1.954829	2.651573
O	-0.994306	-0.751770	0.140560
H	-0.913051	-1.733196	0.099377
H	-0.079022	-0.391334	0.085855
O	0.279348	-0.457904	-3.616903
H	1.008231	0.086514	-3.303681
H	-0.515034	-0.107201	-3.151599
O	-2.588698	0.924077	1.516020
H	-3.203117	0.444917	2.080253
H	1.166360	0.194625	2.887352
H	-2.031674	0.237832	1.084902
H	2.305265	1.255282	3.045503

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	H43	0.990236
O1	H45	0.962256
H2	O10	0.962242
H3	O12	0.982037
O4	H5	0.962048
O4	H8	0.987759
O6	H9	0.980741
O6	H7	0.985823
O10	H11	0.993902
O12	H13	0.962682
O14	H15	0.968772
O14	H16	0.975514
O17	H19	0.991887
O17	H18	0.962129
O20	H22	0.976691
O20	H21	0.978362
O23	H25	0.975788
O23	H24	0.974694
O26	H28	0.979298
O26	H27	0.976557
O29	H31	0.980507
O29	H30	0.976406
O32	H34	0.980490
O32	H33	0.963163
O35	H37	0.985216
O35	H36	0.985645
O38	H39	0.962169
O38	H40	0.985161
O41	H42	0.962010
O41	H44	0.983398

Solvation input


CPCM Dielectric	-0.10330025Eh
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	-1144.34270518	Eh
Nuclear Repulsion	1467.27201476	Eh
Electronic Energy	-2611.61471994	Eh
One Electron Energy	-4503.43507238	Eh
Two Electron Energy	1891.82035244	Eh
Potential Energy	-2281.43722865	Eh
Kinetic Energy	1137.09452347	Eh
Virial Ratio	2.00637430

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.51787	0.36747	1.88534
y	-0.40563	-0.03033	-0.43596
z	1.45431	0.39346	1.84777
μ [Debye]			6.80083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34270518	Eh
Dispersion correction	-0.02115886	Eh
Final Single Point Energy	-1144.2189829	Eh
CPCM Dielectric	-0.10330025	Eh
Nuclear Repulsion	1467.27201476	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF24_orca
O	1.496070	1.070592	2.560971
H	-0.530770	4.838619	0.171385
H	0.479843	3.048745	-1.017269
O	0.849511	-2.829822	-2.454785
H	1.062305	-3.448719	-3.159912
O	1.489704	0.342212	-0.056820
H	1.364362	1.129476	-0.636759
H	0.615227	-1.980871	-2.902113
H	1.605369	0.679684	0.856706
O	-0.567661	3.882088	0.071481
H	-0.587240	3.500761	0.989270
O	1.002270	2.489821	-1.633012
H	0.344740	2.108098	-2.223568
O	-2.834103	2.583277	-0.923828
H	-2.984794	2.033330	-0.140316
H	-2.064882	3.125479	-0.667089
O	1.567488	-3.137710	1.542191
H	2.098158	-3.857803	1.896869
H	2.090531	-2.748864	0.794610
O	-0.726975	2.733877	2.458176
H	-1.419138	2.079578	2.233712
H	0.087693	2.203504	2.552814
O	-0.646554	-3.429440	-0.159711
H	0.083556	-3.505130	0.481544
H	-0.192527	-3.322081	-1.016794
O	2.768623	-2.022115	-0.572467
H	2.194181	-2.373290	-1.279859
H	2.422238	-1.117791	-0.427021
O	-1.927699	0.252792	-2.228336
H	-2.178076	1.150774	-1.938506
H	-1.640311	-0.176268	-1.394887
O	0.469243	-1.298910	3.237981
H	-0.409255	-1.185424	2.858631
H	0.903243	-1.957849	2.654066
O	-0.995127	-0.751610	0.141217
H	-0.920884	-1.733490	0.091518
H	-0.077491	-0.397228	0.085551
O	0.279534	-0.458309	-3.617036
H	1.008253	0.086675	-3.304250
H	-0.513976	-0.108131	-3.149644
O	-2.588478	0.925936	1.517043
H	-3.204872	0.448461	2.080509
H	1.169103	0.193693	2.885053
H	-2.030069	0.238844	1.088694
H	2.305805	1.255758	3.046930

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	H43	0.990398
O1	H45	0.962348
H2	O10	0.962441
H3	O12	0.982072
O4	H5	0.962039
O4	H8	0.987780
O6	H9	0.980712
O6	H7	0.985812
O10	H11	0.994047
O12	H13	0.962712
O14	H15	0.969041
O14	H16	0.975499
O17	H19	0.991793
O17	H18	0.962258
O20	H22	0.976696
O20	H21	0.978561
O23	H25	0.975837
O23	H24	0.974678
O26	H28	0.979254
O26	H27	0.976581
O29	H31	0.980470
O29	H30	0.976249
O32	H34	0.981587
O32	H33	0.963610
O35	H37	0.985262
O35	H36	0.985936
O38	H39	0.962223
O38	H40	0.985260
O41	H42	0.961986
O41	H44	0.983564

Solvation input


CPCM Dielectric	-0.10314457Eh
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	-1144.34275495	Eh
Nuclear Repulsion	1467.29591854	Eh
Electronic Energy	-2611.63867349	Eh
One Electron Energy	-4503.49614480	Eh
Two Electron Energy	1891.85747130	Eh
Potential Energy	-2281.43037939	Eh
Kinetic Energy	1137.08762444	Eh
Virial Ratio	2.00638045

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.50543	0.36555	1.87098
y	-0.41353	-0.02949	-0.44302
z	1.45142	0.39403	1.84545
μ [Debye]			6.77403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34275495	Eh
Dispersion correction	-0.02115821	Eh
Final Single Point Energy	-1144.21901185	Eh
CPCM Dielectric	-0.10314457	Eh
Nuclear Repulsion	1467.29591854	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF24_orca
O	1.497313	1.070420	2.562006
H	-0.528984	4.837478	0.170110
H	0.480012	3.046239	-1.014993
O	0.850711	-2.829890	-2.455116
H	1.063323	-3.449581	-3.159578
O	1.489274	0.340937	-0.056947
H	1.362984	1.128605	-0.636076
H	0.616474	-1.980997	-2.902711
H	1.606456	0.678277	0.856358
O	-0.567929	3.881369	0.069935
H	-0.586736	3.501483	0.988625
O	1.002465	2.488480	-1.632097
H	0.341955	2.107776	-2.220352
O	-2.833699	2.583003	-0.923609
H	-2.983326	2.032304	-0.140580
H	-2.064415	3.124928	-0.666023
O	1.567025	-3.135965	1.539324
H	2.099135	-3.854636	1.895045
H	2.091092	-2.745889	0.793005
O	-0.725676	2.735161	2.459112
H	-1.418244	2.081074	2.234264
H	0.088973	2.204827	2.553681
O	-0.646247	-3.430304	-0.160932
H	0.082382	-3.503800	0.482549
H	-0.189411	-3.323918	-1.016420
O	2.770262	-2.020845	-0.574048
H	2.195902	-2.372456	-1.281344
H	2.423963	-1.116444	-0.429341
O	-1.928196	0.252006	-2.228520
H	-2.178247	1.150032	-1.939061
H	-1.640165	-0.178041	-1.395743
O	0.466551	-1.299620	3.239975
H	-0.410218	-1.186048	2.857455
H	0.901166	-1.955833	2.652564
O	-0.998071	-0.752804	0.136913
H	-0.923512	-1.734588	0.088978
H	-0.079878	-0.399036	0.087826
O	0.279487	-0.459083	-3.616919
H	1.006739	0.087104	-3.302618
H	-0.514346	-0.109934	-3.148995
O	-2.586688	0.927743	1.518387
H	-3.204688	0.453753	2.082998
H	1.167040	0.195252	2.887951
H	-2.032375	0.238777	1.088078
H	2.306408	1.253913	3.049724

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	H43	0.990575
O1	H45	0.962379
H2	O10	0.962131
H3	O12	0.982278
O4	H5	0.962023
O4	H8	0.987840
O6	H9	0.980641
O6	H7	0.985779
O10	H11	0.994313
O12	H13	0.962940
O14	H15	0.968913
O14	H16	0.975618
O17	H19	0.991866
O17	H18	0.962375
O20	H22	0.976653
O20	H21	0.978794
O23	H25	0.975642
O23	H24	0.974869
O26	H28	0.979186
O26	H27	0.976620
O29	H31	0.980520
O29	H30	0.976096
O32	H34	0.982119
O32	H33	0.963299
O35	H37	0.985210
O35	H36	0.985777
O38	H39	0.962289
O38	H40	0.985408
O41	H42	0.961965
O41	H44	0.983414

Solvation input


CPCM Dielectric	-0.10330721Eh
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	-1144.34274921	Eh
Nuclear Repulsion	1467.25407425	Eh
Electronic Energy	-2611.59682346	Eh
One Electron Energy	-4503.40076296	Eh
Two Electron Energy	1891.80393950	Eh
Potential Energy	-2281.43003068	Eh
Kinetic Energy	1137.08728147	Eh
Virial Ratio	2.00638075

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.50349	0.36474	1.86823
y	-0.40835	-0.02750	-0.43585
z	1.46533	0.39621	1.86154
μ [Debye]			6.79453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34274921	Eh
Dispersion correction	-0.02115788	Eh
Final Single Point Energy	-1144.21899419	Eh
CPCM Dielectric	-0.10330721	Eh
Nuclear Repulsion	1467.25407425	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF24_orca
O	1.497032	1.071482	2.564411
H	-0.525150	4.836501	0.171285
H	0.476549	3.044693	-1.016111
O	0.852756	-2.829256	-2.454930
H	1.065705	-3.449204	-3.159049
O	1.488953	0.339715	-0.055567
H	1.360819	1.126145	-0.636049
H	0.618220	-1.980511	-2.902796
H	1.605471	0.678934	0.856983
O	-0.566405	3.880677	0.071093
H	-0.584429	3.501389	0.989937
O	0.999024	2.484692	-1.631437
H	0.337979	2.105045	-2.219973
O	-2.831236	2.581230	-0.926413
H	-2.983831	2.033629	-0.141715
H	-2.062121	3.123019	-0.668284
O	1.567639	-3.133313	1.536907
H	2.098640	-3.852828	1.892594
H	2.092117	-2.744613	0.790076
O	-0.725022	2.737307	2.462517
H	-1.417917	2.083823	2.237131
H	0.089332	2.206594	2.557223
O	-0.645674	-3.430805	-0.161361
H	0.085686	-3.504342	0.479164
H	-0.191953	-3.321744	-1.018218
O	2.773180	-2.019526	-0.575899
H	2.198641	-2.370378	-1.283502
H	2.426220	-1.115622	-0.429483
O	-1.927593	0.247077	-2.226985
H	-2.178226	1.145710	-1.939944
H	-1.640523	-0.181295	-1.392889
O	0.461236	-1.298573	3.235835
H	-0.413035	-1.183606	2.848656
H	0.896643	-1.956281	2.650783
O	-1.000103	-0.754627	0.140355
H	-0.925132	-1.736315	0.092632
H	-0.081930	-0.401508	0.085356
O	0.280487	-0.459490	-3.616837
H	1.007052	0.086965	-3.301408
H	-0.513573	-0.111464	-3.148480
O	-2.588750	0.932443	1.519025
H	-3.204429	0.459049	2.086744
H	1.168251	0.194213	2.885610
H	-2.031176	0.243488	1.093331
H	2.306442	1.252727	3.052382

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	H43	0.990387
O1	H45	0.962346
H2	O10	0.961946
H3	O12	0.982450
O4	H5	0.962012
O4	H8	0.987906
O6	H9	0.980507
O6	H7	0.985824
O10	H11	0.994213
O12	H13	0.963061
O14	H15	0.968970
O14	H16	0.975553
O17	H19	0.991928
O17	H18	0.962381
O20	H22	0.976626
O20	H21	0.978746
O23	H25	0.975685
O23	H24	0.974970
O26	H28	0.979215
O26	H27	0.976675
O29	H31	0.980626
O29	H30	0.976089
O32	H34	0.982062
O32	H33	0.963055
O35	H37	0.985271
O35	H36	0.985703
O38	H39	0.962292
O38	H40	0.985399
O41	H42	0.962012
O41	H44	0.983241

Solvation input


CPCM Dielectric	-0.10329362Eh
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	-1144.34281046	Eh
Nuclear Repulsion	1467.36773611	Eh
Electronic Energy	-2611.71054656	Eh
One Electron Energy	-4503.62149939	Eh
Two Electron Energy	1891.91095283	Eh
Potential Energy	-2281.43075413	Eh
Kinetic Energy	1137.08794367	Eh
Virial Ratio	2.00638022

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.50598	0.36198	1.86796
y	-0.40440	-0.02416	-0.42856
z	1.45709	0.39522	1.85232
μ [Debye]			6.77475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34281046	Eh
Dispersion correction	-0.02116346	Eh
Final Single Point Energy	-1144.21903716	Eh
CPCM Dielectric	-0.10329362	Eh
Nuclear Repulsion	1467.36773611	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF24_orca
O	1.496863	1.071226	2.563844
H	-0.527857	4.836414	0.170000
H	0.478372	3.044659	-1.014607
O	0.853267	-2.830279	-2.455073
H	1.066024	-3.449423	-3.159936
O	1.488368	0.339340	-0.056063
H	1.362732	1.126994	-0.635447
H	0.617638	-1.981384	-2.902048
H	1.605276	0.676780	0.857010
O	-0.566628	3.880215	0.070929
H	-0.586233	3.501406	0.989753
O	1.000711	2.485983	-1.631183
H	0.339928	2.104162	-2.218405
O	-2.832535	2.582376	-0.924899
H	-2.982108	2.032687	-0.141194
H	-2.062612	3.124006	-0.668454
O	1.567445	-3.132899	1.537229
H	2.098527	-3.852575	1.892207
H	2.091199	-2.744365	0.789761
O	-0.724969	2.737672	2.461795
H	-1.417336	2.083499	2.237328
H	0.089712	2.207466	2.556127
O	-0.645777	-3.430700	-0.161845
H	0.084660	-3.503617	0.479769
H	-0.191018	-3.323293	-1.018416
O	2.773181	-2.019420	-0.576164
H	2.198656	-2.371277	-1.283224
H	2.425630	-1.115579	-0.430317
O	-1.928109	0.248610	-2.227444
H	-2.177601	1.147192	-1.939240
H	-1.640440	-0.180384	-1.393622
O	0.463760	-1.298371	3.236582
H	-0.412888	-1.185476	2.854544
H	0.897675	-1.956428	2.651679
O	-1.000306	-0.754070	0.139194
H	-0.925341	-1.735886	0.089040
H	-0.082369	-0.400688	0.084867
O	0.279239	-0.460586	-3.615978
H	1.006544	0.086193	-3.302999
H	-0.514424	-0.110830	-3.148367
O	-2.586550	0.931657	1.520786
H	-3.205685	0.458107	2.084113
H	1.167441	0.195595	2.887831
H	-2.032136	0.242550	1.091671
H	2.306002	1.253987	3.051613

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	H43	0.990059
O1	H45	0.962303
H2	O10	0.962099
H3	O12	0.982407
O4	H5	0.961996
O4	H8	0.987892
O6	H9	0.980426
O6	H7	0.985834
O10	H11	0.994041
O12	H13	0.962939
O14	H15	0.968877
O14	H16	0.975658
O17	H19	0.991960
O17	H18	0.962284
O20	H22	0.976587
O20	H21	0.978621
O23	H25	0.975734
O23	H24	0.974948
O26	H28	0.979281
O26	H27	0.976635
O29	H31	0.980841
O29	H30	0.976093
O32	H34	0.981546
O32	H33	0.962917
O35	H37	0.985108
O35	H36	0.985950
O38	H39	0.962235
O38	H40	0.985338
O41	H42	0.961725
O41	H44	0.983048

Solvation input


CPCM Dielectric	-0.10321548Eh
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	-1144.34281606	Eh
Nuclear Repulsion	1467.35093551	Eh
Electronic Energy	-2611.69375158	Eh
One Electron Energy	-4503.59331986	Eh
Two Electron Energy	1891.89956828	Eh
Potential Energy	-2281.43559404	Eh
Kinetic Energy	1137.09277798	Eh
Virial Ratio	2.00637594

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.49995	0.36061	1.86056
y	-0.40870	-0.02472	-0.43342
z	1.45465	0.39570	1.85035
μ [Debye]			6.76010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34281606	Eh
Dispersion correction	-0.02116078	Eh
Final Single Point Energy	-1144.2190555	Eh
CPCM Dielectric	-0.10321548	Eh
Nuclear Repulsion	1467.35093551	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF24_orca
O	1.496863	1.071226	2.563844
H	-0.527857	4.836414	0.170000
H	0.478372	3.044659	-1.014607
O	0.853267	-2.830279	-2.455073
H	1.066024	-3.449423	-3.159936
O	1.488368	0.339340	-0.056063
H	1.362732	1.126994	-0.635447
H	0.617638	-1.981384	-2.902048
H	1.605276	0.676780	0.857010
O	-0.566628	3.880215	0.070929
H	-0.586233	3.501406	0.989753
O	1.000711	2.485983	-1.631183
H	0.339928	2.104162	-2.218405
O	-2.832535	2.582376	-0.924899
H	-2.982108	2.032687	-0.141194
H	-2.062612	3.124006	-0.668454
O	1.567445	-3.132899	1.537229
H	2.098527	-3.852575	1.892207
H	2.091199	-2.744365	0.789761
O	-0.724969	2.737672	2.461795
H	-1.417336	2.083499	2.237328
H	0.089712	2.207466	2.556127
O	-0.645777	-3.430700	-0.161845
H	0.084660	-3.503617	0.479769
H	-0.191018	-3.323293	-1.018416
O	2.773181	-2.019420	-0.576164
H	2.198656	-2.371277	-1.283224
H	2.425630	-1.115579	-0.430317
O	-1.928109	0.248610	-2.227444
H	-2.177601	1.147192	-1.939240
H	-1.640440	-0.180384	-1.393622
O	0.463760	-1.298371	3.236582
H	-0.412888	-1.185476	2.854544
H	0.897675	-1.956428	2.651679
O	-1.000306	-0.754070	0.139194
H	-0.925341	-1.735886	0.089040
H	-0.082369	-0.400688	0.084867
O	0.279239	-0.460586	-3.615978
H	1.006544	0.086193	-3.302999
H	-0.514424	-0.110830	-3.148367
O	-2.586550	0.931657	1.520786
H	-3.205685	0.458107	2.084113
H	1.167441	0.195595	2.887831
H	-2.032136	0.242550	1.091671
H	2.306002	1.253987	3.051613

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	H43	0.990059
O1	H45	0.962303
H2	O10	0.962099
H3	O12	0.982407
O4	H5	0.961996
O4	H8	0.987892
O6	H9	0.980426
O6	H7	0.985834
O10	H11	0.994041
O12	H13	0.962939
O14	H15	0.968877
O14	H16	0.975658
O17	H19	0.991960
O17	H18	0.962284
O20	H22	0.976587
O20	H21	0.978621
O23	H25	0.975734
O23	H24	0.974948
O26	H28	0.979281
O26	H27	0.976635
O29	H31	0.980841
O29	H30	0.976093
O32	H34	0.981546
O32	H33	0.962917
O35	H37	0.985108
O35	H36	0.985950
O38	H39	0.962235
O38	H40	0.985338
O41	H42	0.961725
O41	H44	0.983048

Solvation input


CPCM Dielectric	-0.10322182Eh
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	-1144.34276960	Eh
Nuclear Repulsion	1467.35093551	Eh
Electronic Energy	-2611.69370511	Eh
One Electron Energy	-4503.59263211	Eh
Two Electron Energy	1891.89892700	Eh
Potential Energy	-2281.43470630	Eh
Kinetic Energy	1137.09193671	Eh
Virial Ratio	2.00637665

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.49995	0.36046	1.86041
y	-0.40870	-0.02454	-0.43324
z	1.45465	0.39606	1.85071
μ [Debye]			6.76041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.3427696	Eh
Dispersion correction	-0.02116078	Eh
Final Single Point Energy	-1144.21900904	Eh
CPCM Dielectric	-0.10322182	Eh
Nuclear Repulsion	1467.35093551	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF24_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496765
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