/15H2O/14H2OH3O/water CONF101

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF101_orca
O	-1.489521	0.233620	0.449050
H	-1.655428	3.311889	0.511275
H	0.285861	2.866657	3.613900
O	2.362739	1.669249	-0.844143
H	2.194452	2.466736	-0.278382
O	-0.338251	-3.815562	0.247236
H	0.179863	-3.797059	1.086483
H	2.961720	1.953993	-1.542101
H	-0.426456	-4.745270	0.012618
O	-1.980939	2.870056	1.324861
H	-2.718679	3.401266	1.643472
O	0.324548	2.503202	2.722994
H	-0.556945	2.679153	2.322248
O	0.515200	-0.168165	2.258741
H	0.259288	-0.688796	3.027964
H	1.805985	-1.813913	-0.730782
O	-0.035545	-1.093169	-2.914302
H	-0.988228	-1.485288	-2.885216
H	-0.088949	-0.160421	-2.508516
O	2.530805	-0.797773	0.390939
H	1.867956	-0.668605	1.093686
H	2.576157	0.073190	-0.050047
O	1.358963	-2.425462	-1.375875
H	0.750083	-2.972341	-0.830316
H	0.571456	-1.672202	-2.253971
O	1.227044	-3.660491	2.435640
H	1.870239	-3.009561	2.132789
H	1.713993	-4.491214	2.447070
O	-0.781802	3.832871	-0.934318
H	-0.634597	2.979890	-1.384311
H	-1.218228	4.400613	-1.577882
O	-0.162995	1.172109	-1.712281
H	-0.631497	0.843596	-0.904637
H	0.768480	1.329675	-1.426258
O	1.673860	3.791884	0.622167
H	1.296730	3.393404	1.429505
H	0.895325	4.012107	0.085554
O	-2.371473	-2.068058	-2.777390
H	-2.509914	-2.145955	-1.793413
H	-2.982662	-1.382698	-3.069179
O	-2.604812	-2.232448	-0.145395
H	-2.302786	-1.340073	0.112995
H	-0.788953	0.011673	1.101890
H	-1.856488	-2.820197	0.069934
H	-1.896671	1.050030	0.790009
H	0.519041	0.770426	2.552819

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.982983
O1	H45	0.973935
H2	O10	0.981375
H3	O12	0.962969
O4	H5	0.992165
O4	H8	0.962810
O6	H7	0.986468
O6	H9	0.962903
O10	H11	0.963305
O12	H13	0.984168
O14	H15	0.963458
O14	H46	0.983590
H16	O23	0.994970
O17	H18	1.030635
O17	H19	1.018594
O17	H25	1.067598
O20	H22	0.977293
O20	H21	0.974631
O23	H24	0.983588
O26	H27	0.963913
O26	H28	0.962990
O29	H30	0.975571
O29	H31	0.962795
O32	H33	0.989800
O32	H34	0.987057
O35	H36	0.976119
O35	H37	0.970860
O38	H39	0.996717
O38	H40	0.963541
O41	H44	0.975605
O41	H42	0.976892

Solvation input


CPCM Dielectric	-0.16816965Eh
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	-1144.80009065	Eh
Nuclear Repulsion	1472.00948090	Eh
Electronic Energy	-2616.80957155	Eh
One Electron Energy	-4494.39170596	Eh
Two Electron Energy	1877.58213440	Eh
Potential Energy	-2282.21574318	Eh
Kinetic Energy	1137.41565253	Eh
Virial Ratio	2.00649230

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.00398	-0.10426	-1.10823
y	2.27179	-0.26847	2.00333
z	2.75329	-0.38112	2.37218
μ [Debye]			8.37974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80009065	Eh
Dispersion correction	-0.02095404	Eh
Final Single Point Energy	-1144.67446465	Eh
CPCM Dielectric	-0.16816965	Eh
Nuclear Repulsion	1472.0094809	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF101_orca
O	-1.490008	0.231737	0.447469
H	-1.655474	3.312696	0.513962
H	0.289515	2.863309	3.612144
O	2.363188	1.669179	-0.844054
H	2.194160	2.466564	-0.278858
O	-0.340844	-3.814569	0.244701
H	0.177002	-3.792253	1.084050
H	2.961642	1.955082	-1.541729
H	-0.425185	-4.745302	0.013157
O	-1.981137	2.866820	1.325556
H	-2.717590	3.396842	1.646920
O	0.328074	2.502411	2.720422
H	-0.554277	2.678107	2.321723
O	0.514263	-0.169525	2.255518
H	0.262773	-0.690685	3.024997
H	1.805315	-1.816154	-0.728719
O	-0.033892	-1.092852	-2.913294
H	-0.984940	-1.489249	-2.886770
H	-0.091832	-0.161198	-2.505944
O	2.530186	-0.795326	0.391567
H	1.868260	-0.665694	1.094297
H	2.574976	0.075026	-0.050088
O	1.359699	-2.426687	-1.374939
H	0.749280	-2.973375	-0.829930
H	0.573355	-1.670524	-2.251592
O	1.223272	-3.654694	2.436666
H	1.867949	-3.006283	2.133601
H	1.711859	-4.484483	2.454112
O	-0.782439	3.834150	-0.931048
H	-0.634459	2.981797	-1.381654
H	-1.221269	4.400747	-1.573574
O	-0.161775	1.173074	-1.712516
H	-0.628625	0.840515	-0.905760
H	0.769894	1.329674	-1.426986
O	1.675261	3.794008	0.620829
H	1.297684	3.394629	1.427329
H	0.896430	4.015536	0.085604
O	-2.369813	-2.067798	-2.777752
H	-2.514445	-2.145882	-1.794550
H	-2.983172	-1.385125	-3.071176
O	-2.608388	-2.234245	-0.145748
H	-2.303932	-1.342592	0.112646
H	-0.789351	0.009491	1.100019
H	-1.858172	-2.821423	0.066227
H	-1.895416	1.048484	0.789640
H	0.520365	0.768661	2.550359

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.982922
O1	H45	0.973916
H2	O10	0.981604
H3	O12	0.962758
O4	H5	0.991887
O4	H8	0.962620
O6	H7	0.986493
O6	H9	0.962803
O10	H11	0.962580
O12	H13	0.984060
O14	H15	0.962784
O14	H46	0.983444
H16	O23	0.994447
O17	H18	1.030692
O17	H19	1.018465
O17	H25	1.067850
O20	H22	0.977025
O20	H21	0.974053
O23	H24	0.984131
O26	H27	0.963272
O26	H28	0.963105
O29	H30	0.975423
O29	H31	0.962519
O32	H33	0.989646
O32	H34	0.986944
O35	H36	0.975966
O35	H37	0.970628
O38	H39	0.996846
O38	H40	0.963509
O41	H44	0.975979
O41	H42	0.976988

Solvation input


CPCM Dielectric	-0.16819343Eh
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	-1144.80010129	Eh
Nuclear Repulsion	1472.20036629	Eh
Electronic Energy	-2617.00046757	Eh
One Electron Energy	-4494.76641645	Eh
Two Electron Energy	1877.76594887	Eh
Potential Energy	-2282.22458879	Eh
Kinetic Energy	1137.42448750	Eh
Virial Ratio	2.00648449

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.99845	-0.10420	-1.10266
y	2.26212	-0.27067	1.99145
z	2.76462	-0.38230	2.38232
μ [Debye]			8.37528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80010129	Eh
Dispersion correction	-0.02096	Eh
Final Single Point Energy	-1144.67446446	Eh
CPCM Dielectric	-0.16819343	Eh
Nuclear Repulsion	1472.20036629	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF101_orca
O	-1.490373	0.224832	0.443237
H	-1.658747	3.306503	0.518923
H	0.302235	2.855218	3.606479
O	2.363853	1.670727	-0.843785
H	2.194856	2.469208	-0.281153
O	-0.346774	-3.809361	0.239423
H	0.168914	-3.783554	1.079737
H	2.961208	1.957361	-1.541775
H	-0.424866	-4.741504	0.011362
O	-1.980459	2.856948	1.330624
H	-2.714791	3.384776	1.657265
O	0.340206	2.499022	2.713141
H	-0.544367	2.673292	2.319532
O	0.514023	-0.174437	2.246874
H	0.269871	-0.697335	3.016302
H	1.802535	-1.817192	-0.726767
O	-0.030125	-1.095662	-2.911527
H	-0.984799	-1.483250	-2.884766
H	-0.079021	-0.163630	-2.504518
O	2.530200	-0.788508	0.393087
H	1.868625	-0.659338	1.095189
H	2.572850	0.080962	-0.049781
O	1.361840	-2.430460	-1.372116
H	0.750566	-2.976471	-0.825445
H	0.570677	-1.678326	-2.247416
O	1.210666	-3.635626	2.442279
H	1.858435	-2.992170	2.137820
H	1.703006	-4.463238	2.471178
O	-0.785203	3.836826	-0.920210
H	-0.635926	2.986338	-1.373276
H	-1.228783	4.402159	-1.560041
O	-0.158890	1.172976	-1.714285
H	-0.627667	0.842559	-0.908076
H	0.771634	1.331105	-1.426262
O	1.680083	3.801800	0.617570
H	1.302209	3.399637	1.422335
H	0.900098	4.023772	0.084863
O	-2.365002	-2.070930	-2.782135
H	-2.518580	-2.153108	-1.800469
H	-2.985110	-1.393570	-3.073822
O	-2.618355	-2.239851	-0.149116
H	-2.310545	-1.348885	0.108447
H	-0.788896	0.002381	1.094857
H	-1.864308	-2.824302	0.060632
H	-1.892329	1.042171	0.788496
H	0.523315	0.762922	2.543056

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.982936
O1	H45	0.974072
H2	O10	0.982068
H3	O12	0.962481
O4	H5	0.991306
O4	H8	0.962384
O6	H7	0.986270
O6	H9	0.962809
O10	H11	0.961530
O12	H13	0.983752
O14	H15	0.961796
O14	H46	0.983083
H16	O23	0.993371
O17	H18	1.030700
O17	H19	1.018200
O17	H25	1.068412
O20	H22	0.976693
O20	H21	0.973300
O23	H24	0.985207
O26	H27	0.962463
O26	H28	0.963419
O29	H30	0.975132
O29	H31	0.962158
O32	H33	0.989394
O32	H34	0.986832
O35	H36	0.975792
O35	H37	0.970271
O38	H39	0.996999
O38	H40	0.963552
O41	H44	0.976813
O41	H42	0.977193

Solvation input


CPCM Dielectric	-0.16867499Eh
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	-1144.80018035	Eh
Nuclear Repulsion	1472.62014111	Eh
Electronic Energy	-2617.42032146	Eh
One Electron Energy	-4495.57845196	Eh
Two Electron Energy	1878.15813049	Eh
Potential Energy	-2282.23559221	Eh
Kinetic Energy	1137.43541186	Eh
Virial Ratio	2.00647489

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.99854	-0.10882	-1.10737
y	2.25562	-0.27586	1.97976
z	2.79014	-0.38432	2.40581
μ [Debye]			8.40473

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80018035	Eh
Dispersion correction	-0.02097465	Eh
Final Single Point Energy	-1144.67452226	Eh
CPCM Dielectric	-0.16867499	Eh
Nuclear Repulsion	1472.62014111	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF101_orca
O	-1.491337	0.220214	0.440184
H	-1.659116	3.302162	0.524130
H	0.311647	2.849807	3.602631
O	2.364701	1.673198	-0.844324
H	2.196576	2.472737	-0.283078
O	-0.349297	-3.805785	0.237342
H	0.162178	-3.777541	1.079814
H	2.961632	1.959074	-1.543140
H	-0.424063	-4.738827	0.011141
O	-1.979486	2.849339	1.334619
H	-2.713295	3.376026	1.665111
O	0.348564	2.495940	2.708193
H	-0.537812	2.668116	2.317974
O	0.513688	-0.178077	2.241445
H	0.274520	-0.701914	3.012126
H	1.804513	-1.820691	-0.725603
O	-0.028282	-1.096829	-2.910480
H	-0.980919	-1.489859	-2.884549
H	-0.082300	-0.164748	-2.504472
O	2.531232	-0.785093	0.393593
H	1.868244	-0.656225	1.094972
H	2.572398	0.083771	-0.050988
O	1.362317	-2.432651	-1.370781
H	0.748158	-2.976051	-0.824276
H	0.575986	-1.675418	-2.245656
O	1.201021	-3.621130	2.446595
H	1.850974	-2.980559	2.139561
H	1.693606	-4.448384	2.483972
O	-0.787901	3.838314	-0.912945
H	-0.636786	2.989706	-1.368567
H	-1.235122	4.403510	-1.550578
O	-0.157260	1.173301	-1.715003
H	-0.626393	0.842696	-0.909284
H	0.773087	1.331774	-1.426393
O	1.683519	3.807553	0.615624
H	1.306881	3.403186	1.420020
H	0.902311	4.028995	0.084316
O	-2.362816	-2.073509	-2.785187
H	-2.518183	-2.155320	-1.804032
H	-2.983208	-1.396393	-3.077054
O	-2.624790	-2.243934	-0.151774
H	-2.316023	-1.353193	0.105457
H	-0.789478	-0.003024	1.091369
H	-1.870046	-2.827757	0.057917
H	-1.892362	1.037349	0.787296
H	0.526522	0.759066	2.537999

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.983099
O1	H45	0.974175
H2	O10	0.982129
H3	O12	0.962603
O4	H5	0.991224
O4	H8	0.962494
O6	H7	0.985984
O6	H9	0.962977
O10	H11	0.961821
O12	H13	0.983655
O14	H15	0.962058
O14	H46	0.983029
H16	O23	0.993120
O17	H18	1.030855
O17	H19	1.018104
O17	H25	1.068595
O20	H22	0.976868
O20	H21	0.973700
O23	H24	0.985466
O26	H27	0.962829
O26	H28	0.963528
O29	H30	0.974968
O29	H31	0.962304
O32	H33	0.989226
O32	H34	0.986892
O35	H36	0.975921
O35	H37	0.970366
O38	H39	0.996743
O38	H40	0.963617
O41	H44	0.976964
O41	H42	0.977202

Solvation input


CPCM Dielectric	-0.16879429Eh
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	-1144.80024622	Eh
Nuclear Repulsion	1472.82036520	Eh
Electronic Energy	-2617.62061142	Eh
One Electron Energy	-4495.97575375	Eh
Two Electron Energy	1878.35514233	Eh
Potential Energy	-2282.23069584	Eh
Kinetic Energy	1137.43044962	Eh
Virial Ratio	2.00647934

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.99392	-0.11200	-1.10592
y	2.24924	-0.27815	1.97109
z	2.80469	-0.38407	2.42062
μ [Debye]			8.41779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80024622	Eh
Dispersion correction	-0.02098142	Eh
Final Single Point Energy	-1144.67456702	Eh
CPCM Dielectric	-0.16879429	Eh
Nuclear Repulsion	1472.8203652	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF101_orca
O	-1.493624	0.214912	0.437052
H	-1.657541	3.296731	0.532532
H	0.323925	2.843120	3.598142
O	2.365458	1.677483	-0.846654
H	2.198963	2.477525	-0.285360
O	-0.350674	-3.801216	0.236398
H	0.154671	-3.769060	1.082177
H	2.962624	1.962089	-1.546094
H	-0.423390	-4.735218	0.012955
O	-1.977490	2.839899	1.340786
H	-2.711611	3.365197	1.674893
O	0.358517	2.490609	2.702821
H	-0.529275	2.662145	2.315547
O	0.514021	-0.183072	2.235700
H	0.279063	-0.707512	3.008075
H	1.806229	-1.819225	-0.726044
O	-0.026448	-1.098306	-2.909567
H	-0.978597	-1.493029	-2.885696
H	-0.082416	-0.166089	-2.504100
O	2.534213	-0.782093	0.393079
H	1.869546	-0.653790	1.094326
H	2.574719	0.086830	-0.052076
O	1.363950	-2.432999	-1.369426
H	0.749673	-2.975678	-0.822451
H	0.578500	-1.677048	-2.245465
O	1.187830	-3.603727	2.453176
H	1.838223	-2.964051	2.143045
H	1.679795	-4.430782	2.497311
O	-0.791503	3.839392	-0.904602
H	-0.639885	2.992608	-1.363022
H	-1.242212	4.405270	-1.539624
O	-0.157011	1.173399	-1.715488
H	-0.623154	0.837417	-0.910457
H	0.773453	1.334496	-1.428336
O	1.687567	3.813675	0.613430
H	1.312889	3.407450	1.418086
H	0.905153	4.035382	0.083526
O	-2.360322	-2.077319	-2.789087
H	-2.516909	-2.158310	-1.808460
H	-2.979898	-1.400576	-3.083731
O	-2.631781	-2.248430	-0.155758
H	-2.323139	-1.357948	0.101942
H	-0.791440	-0.009654	1.087721
H	-1.878450	-2.833115	0.055286
H	-1.894533	1.031558	0.785510
H	0.530337	0.754156	2.532215

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.983292
O1	H45	0.974198
H2	O10	0.982007
H3	O12	0.962840
O4	H5	0.991382
O4	H8	0.962717
O6	H7	0.985774
O6	H9	0.963106
O10	H11	0.962548
O12	H13	0.983657
O14	H15	0.962707
O14	H46	0.983150
H16	O23	0.993111
O17	H18	1.031001
O17	H19	1.018118
O17	H25	1.068614
O20	H22	0.977154
O20	H21	0.974675
O23	H24	0.985403
O26	H27	0.963524
O26	H28	0.963326
O29	H30	0.974772
O29	H31	0.962606
O32	H33	0.989064
O32	H34	0.987001
O35	H36	0.976152
O35	H37	0.970631
O38	H39	0.996348
O38	H40	0.963676
O41	H44	0.976680
O41	H42	0.977050

Solvation input


CPCM Dielectric	-0.16881630Eh
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	-1144.80030475	Eh
Nuclear Repulsion	1472.98992612	Eh
Electronic Energy	-2617.79023087	Eh
One Electron Energy	-4496.31938403	Eh
Two Electron Energy	1878.52915316	Eh
Potential Energy	-2282.22135748	Eh
Kinetic Energy	1137.42105273	Eh
Virial Ratio	2.00648770

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.99092	-0.11522	-1.10615
y	2.24593	-0.27761	1.96832
z	2.81718	-0.38111	2.43607
μ [Debye]			8.44256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80030475	Eh
Dispersion correction	-0.02098575	Eh
Final Single Point Energy	-1144.67461861	Eh
CPCM Dielectric	-0.1688163	Eh
Nuclear Repulsion	1472.98992612	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF101_orca
O	-1.499711	0.200127	0.429002
H	-1.657057	3.278144	0.553165
H	0.358854	2.822859	3.586725
O	2.368293	1.691103	-0.854035
H	2.204472	2.493959	-0.295420
O	-0.355350	-3.791620	0.236359
H	0.137280	-3.748217	1.088917
H	2.963654	1.971084	-1.557252
H	-0.420735	-4.727669	0.018960
O	-1.969934	2.815665	1.360664
H	-2.704246	3.336771	1.703454
O	0.386494	2.475653	2.688728
H	-0.506850	2.642399	2.311650
O	0.516397	-0.196746	2.220042
H	0.291853	-0.721676	2.996271
H	1.815855	-1.818249	-0.725608
O	-0.020292	-1.101973	-2.908433
H	-0.970451	-1.502329	-2.889333
H	-0.082635	-0.169099	-2.506033
O	2.543325	-0.773959	0.389325
H	1.874761	-0.647275	1.089529
H	2.581711	0.094583	-0.057130
O	1.368475	-2.432586	-1.365166
H	0.750323	-2.970073	-0.817684
H	0.587550	-1.678064	-2.244613
O	1.148650	-3.555142	2.471704
H	1.800490	-2.918940	2.155226
H	1.638457	-4.381943	2.538507
O	-0.801226	3.841212	-0.882119
H	-0.646682	2.999579	-1.348169
H	-1.261082	4.408471	-1.509992
O	-0.155706	1.172803	-1.716876
H	-0.628036	0.840252	-0.914292
H	0.773543	1.333347	-1.425497
O	1.697886	3.829949	0.607696
H	1.329522	3.415900	1.411665
H	0.912190	4.051064	0.081915
O	-2.352626	-2.088034	-2.800246
H	-2.516288	-2.170178	-1.821492
H	-2.968791	-1.411973	-3.103631
O	-2.649175	-2.259715	-0.167397
H	-2.343338	-1.368658	0.089965
H	-0.795462	-0.028862	1.076016
H	-1.897836	-2.844471	0.047111
H	-1.899185	1.015308	0.782693
H	0.540706	0.740838	2.516394

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.983377
O1	H45	0.974267
H2	O10	0.981750
H3	O12	0.963179
O4	H5	0.991698
O4	H8	0.962994
O6	H7	0.985608
O6	H9	0.963185
O10	H11	0.963468
O12	H13	0.983898
O14	H15	0.963589
O14	H46	0.983605
H16	O23	0.993274
O17	H18	1.031238
O17	H19	1.017873
O17	H25	1.068649
O20	H22	0.977323
O20	H21	0.976377
O23	H24	0.985262
O26	H27	0.964265
O26	H28	0.963314
O29	H30	0.974388
O29	H31	0.963055
O32	H33	0.988851
O32	H34	0.987005
O35	H36	0.976471
O35	H37	0.970905
O38	H39	0.995737
O38	H40	0.963722
O41	H44	0.975942
O41	H42	0.976603

Solvation input


CPCM Dielectric	-0.16890462Eh
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	-1144.80036872	Eh
Nuclear Repulsion	1473.42468528	Eh
Electronic Energy	-2618.22505401	Eh
One Electron Energy	-4497.19392019	Eh
Two Electron Energy	1878.96886618	Eh
Potential Energy	-2282.21005103	Eh
Kinetic Energy	1137.40968230	Eh
Virial Ratio	2.00649782

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.99801	-0.12184	-1.11985
y	2.23484	-0.27554	1.95929
z	2.84679	-0.37228	2.47452
μ [Debye]			8.51260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80036872	Eh
Dispersion correction	-0.02099603	Eh
Final Single Point Energy	-1144.6746938	Eh
CPCM Dielectric	-0.16890462	Eh
Nuclear Repulsion	1473.42468528	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF101_orca
O	-1.502905	0.196356	0.427474
H	-1.656734	3.274608	0.560855
H	0.371157	2.814669	3.583659
O	2.367171	1.694657	-0.857653
H	2.205120	2.497938	-0.299355
O	-0.357048	-3.790257	0.236298
H	0.130241	-3.741144	1.091871
H	2.961876	1.973300	-1.561746
H	-0.418219	-4.727395	0.022596
O	-1.966828	2.808927	1.367711
H	-2.700320	3.328130	1.714107
O	0.394995	2.470436	2.684502
H	-0.500428	2.637307	2.312253
O	0.517408	-0.200771	2.214222
H	0.297086	-0.724617	2.992003
H	1.818386	-1.815766	-0.725227
O	-0.017587	-1.102532	-2.908399
H	-0.968154	-1.501429	-2.889544
H	-0.078392	-0.169483	-2.506699
O	2.547307	-0.771251	0.386878
H	1.877904	-0.646118	1.086212
H	2.583962	0.097071	-0.059406
O	1.370750	-2.431356	-1.363427
H	0.752135	-2.967387	-0.815058
H	0.589335	-1.678802	-2.243720
O	1.133783	-3.540802	2.477294
H	1.787739	-2.907315	2.161053
H	1.623266	-4.367050	2.555837
O	-0.804251	3.841060	-0.875430
H	-0.648596	3.001488	-1.344558
H	-1.267876	4.408628	-1.500039
O	-0.158748	1.172465	-1.717267
H	-0.626417	0.835810	-0.913881
H	0.770469	1.338553	-1.429129
O	1.700274	3.833565	0.605321
H	1.334616	3.416312	1.408728
H	0.912899	4.054759	0.082448
O	-2.348844	-2.091900	-2.804752
H	-2.517080	-2.172104	-1.826617
H	-2.964670	-1.417743	-3.112907
O	-2.652903	-2.262631	-0.172601
H	-2.348275	-1.371582	0.086136
H	-0.798169	-0.034208	1.073035
H	-1.901523	-2.846761	0.043641
H	-1.900881	1.011214	0.783395
H	0.545026	0.736958	2.510092

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.983139
O1	H45	0.974196
H2	O10	0.981852
H3	O12	0.963093
O4	H5	0.991573
O4	H8	0.962841
O6	H7	0.985834
O6	H9	0.963140
O10	H11	0.963106
O12	H13	0.983970
O14	H15	0.963276
O14	H46	0.983686
H16	O23	0.993292
O17	H18	1.031044
O17	H19	1.017664
O17	H25	1.068756
O20	H22	0.976983
O20	H21	0.976128
O23	H24	0.985252
O26	H27	0.963832
O26	H28	0.963560
O29	H30	0.974264
O29	H31	0.962922
O32	H33	0.988676
O32	H34	0.986941
O35	H36	0.976355
O35	H37	0.970712
O38	H39	0.995733
O38	H40	0.963685
O41	H44	0.975982
O41	H42	0.976581

Solvation input


CPCM Dielectric	-0.16893884Eh
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	-1144.80040345	Eh
Nuclear Repulsion	1473.65069266	Eh
Electronic Energy	-2618.45109611	Eh
One Electron Energy	-4497.64041466	Eh
Two Electron Energy	1879.18931855	Eh
Potential Energy	-2282.21300237	Eh
Kinetic Energy	1137.41259892	Eh
Virial Ratio	2.00649527

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.99056	-0.12178	-1.11234
y	2.23696	-0.27418	1.96278
z	2.86900	-0.36946	2.49954
μ [Debye]			8.55852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80040345	Eh
Dispersion correction	-0.02100096	Eh
Final Single Point Energy	-1144.6747262	Eh
CPCM Dielectric	-0.16893884	Eh
Nuclear Repulsion	1473.65069266	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF101_orca
O	-1.504199	0.198114	0.428981
H	-1.656002	3.276351	0.563106
H	0.372962	2.812274	3.585177
O	2.365191	1.694341	-0.860853
H	2.203259	2.496593	-0.301499
O	-0.356616	-3.792028	0.238911
H	0.130649	-3.742813	1.094556
H	2.958057	1.974197	-1.565606
H	-0.417266	-4.728912	0.025470
O	-1.964901	2.810868	1.370606
H	-2.697385	3.329928	1.717032
O	0.394820	2.468862	2.686022
H	-0.500245	2.638960	2.314604
O	0.519501	-0.200151	2.213312
H	0.298108	-0.722687	2.990617
H	1.818822	-1.811398	-0.724779
O	-0.016691	-1.101172	-2.909382
H	-0.967134	-1.499448	-2.891369
H	-0.077509	-0.168899	-2.506145
O	2.550784	-0.771532	0.383288
H	1.882864	-0.647550	1.082822
H	2.586317	0.096876	-0.061854
O	1.372077	-2.428165	-1.362740
H	0.755632	-2.965281	-0.813334
H	0.588232	-1.677912	-2.243135
O	1.128101	-3.543630	2.480448
H	1.782391	-2.910242	2.167182
H	1.618041	-4.368679	2.559364
O	-0.804431	3.839660	-0.876253
H	-0.651390	2.999374	-1.344770
H	-1.268172	4.407131	-1.500124
O	-0.162276	1.172788	-1.717212
H	-0.629478	0.835226	-0.913909
H	0.766744	1.338740	-1.429517
O	1.698476	3.830239	0.604623
H	1.333051	3.413297	1.407829
H	0.910809	4.051795	0.082997
O	-2.347258	-2.092470	-2.807847
H	-2.516038	-2.172988	-1.829583
H	-2.963098	-1.418450	-3.115551
O	-2.648871	-2.260553	-0.176379
H	-2.344611	-1.369807	0.084369
H	-0.799221	-0.032513	1.073655
H	-1.897627	-2.844628	0.041761
H	-1.901569	1.012565	0.786198
H	0.545155	0.737586	2.508818

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.982745
O1	H45	0.974083
H2	O10	0.981911
H3	O12	0.962751
O4	H5	0.991316
O4	H8	0.962542
O6	H7	0.985889
O6	H9	0.962802
O10	H11	0.962272
O12	H13	0.983883
O14	H15	0.962425
O14	H46	0.983531
H16	O23	0.993467
O17	H18	1.030675
O17	H19	1.017562
O17	H25	1.068853
O20	H22	0.976497
O20	H21	0.975108
O23	H24	0.985061
O26	H27	0.963022
O26	H28	0.962795
O29	H30	0.974172
O29	H31	0.962442
O32	H33	0.988697
O32	H34	0.986604
O35	H36	0.975969
O35	H37	0.970361
O38	H39	0.995977
O38	H40	0.963454
O41	H44	0.976266
O41	H42	0.976725

Solvation input


CPCM Dielectric	-0.16902561Eh
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	-1144.80041415	Eh
Nuclear Repulsion	1473.72277799	Eh
Electronic Energy	-2618.52319214	Eh
One Electron Energy	-4497.76801053	Eh
Two Electron Energy	1879.24481839	Eh
Potential Energy	-2282.23288157	Eh
Kinetic Energy	1137.43246742	Eh
Virial Ratio	2.00647770

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.99344	-0.11851	-1.11196
y	2.23902	-0.27051	1.96851
z	2.88057	-0.36842	2.51215
μ [Debye]			8.59052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80041415	Eh
Dispersion correction	-0.02100234	Eh
Final Single Point Energy	-1144.67474615	Eh
CPCM Dielectric	-0.16902561	Eh
Nuclear Repulsion	1473.72277799	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF101_orca
O	-1.504199	0.198114	0.428981
H	-1.656002	3.276351	0.563106
H	0.372962	2.812274	3.585177
O	2.365191	1.694341	-0.860853
H	2.203259	2.496593	-0.301499
O	-0.356616	-3.792028	0.238911
H	0.130649	-3.742813	1.094556
H	2.958057	1.974197	-1.565606
H	-0.417266	-4.728912	0.025470
O	-1.964901	2.810868	1.370606
H	-2.697385	3.329928	1.717032
O	0.394820	2.468862	2.686022
H	-0.500245	2.638960	2.314604
O	0.519501	-0.200151	2.213312
H	0.298108	-0.722687	2.990617
H	1.818822	-1.811398	-0.724779
O	-0.016691	-1.101172	-2.909382
H	-0.967134	-1.499448	-2.891369
H	-0.077509	-0.168899	-2.506145
O	2.550784	-0.771532	0.383288
H	1.882864	-0.647550	1.082822
H	2.586317	0.096876	-0.061854
O	1.372077	-2.428165	-1.362740
H	0.755632	-2.965281	-0.813334
H	0.588232	-1.677912	-2.243135
O	1.128101	-3.543630	2.480448
H	1.782391	-2.910242	2.167182
H	1.618041	-4.368679	2.559364
O	-0.804431	3.839660	-0.876253
H	-0.651390	2.999374	-1.344770
H	-1.268172	4.407131	-1.500124
O	-0.162276	1.172788	-1.717212
H	-0.629478	0.835226	-0.913909
H	0.766744	1.338740	-1.429517
O	1.698476	3.830239	0.604623
H	1.333051	3.413297	1.407829
H	0.910809	4.051795	0.082997
O	-2.347258	-2.092470	-2.807847
H	-2.516038	-2.172988	-1.829583
H	-2.963098	-1.418450	-3.115551
O	-2.648871	-2.260553	-0.176379
H	-2.344611	-1.369807	0.084369
H	-0.799221	-0.032513	1.073655
H	-1.897627	-2.844628	0.041761
H	-1.901569	1.012565	0.786198
H	0.545155	0.737586	2.508818

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.982745
O1	H45	0.974083
H2	O10	0.981911
H3	O12	0.962751
O4	H5	0.991316
O4	H8	0.962542
O6	H7	0.985889
O6	H9	0.962802
O10	H11	0.962272
O12	H13	0.983883
O14	H15	0.962425
O14	H46	0.983531
H16	O23	0.993467
O17	H18	1.030675
O17	H19	1.017562
O17	H25	1.068853
O20	H22	0.976497
O20	H21	0.975108
O23	H24	0.985061
O26	H27	0.963022
O26	H28	0.962795
O29	H30	0.974172
O29	H31	0.962442
O32	H33	0.988697
O32	H34	0.986604
O35	H36	0.975969
O35	H37	0.970361
O38	H39	0.995977
O38	H40	0.963454
O41	H44	0.976266
O41	H42	0.976725

Solvation input


CPCM Dielectric	-0.16902640Eh
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	-1144.80036550	Eh
Nuclear Repulsion	1473.72277799	Eh
Electronic Energy	-2618.52314349	Eh
One Electron Energy	-4497.76539505	Eh
Two Electron Energy	1879.24225156	Eh
Potential Energy	-2282.22972921	Eh
Kinetic Energy	1137.42936371	Eh
Virial Ratio	2.00648040

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.99344	-0.11842	-1.11186
y	2.23902	-0.27034	1.96868
z	2.88057	-0.36832	2.51225
μ [Debye]			8.59088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.8003655	Eh
Dispersion correction	-0.02100234	Eh
Final Single Point Energy	-1144.6746975	Eh
CPCM Dielectric	-0.1690264	Eh
Nuclear Repulsion	1473.72277799	Eh

Report data

This HTML file

Title:	/15H2O/14H2OH3O/water CONF101_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496999
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H31O15
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