/15H2O/14H2O/gas CONF2

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF2_orca
O	0.172333	-1.041768	-1.083733
H	1.563528	-1.880685	1.434074
H	1.909328	-1.148461	-1.709737
O	-2.205713	-2.352175	-1.355967
H	-2.374668	-3.210464	-1.748206
O	1.033900	0.839130	2.757564
H	1.171362	0.933156	3.701850
H	-2.265854	-2.465096	-0.367295
H	1.914144	1.029109	2.317895
O	0.634748	-1.616584	1.555603
H	0.684906	-0.784647	2.067293
O	2.873496	-1.003891	-1.690815
H	2.962785	-0.038147	-1.696124
O	3.305533	1.116988	1.528576
H	3.529536	0.185634	1.361662
H	3.146104	1.495288	0.644636
O	-3.554917	0.210545	-1.505992
H	-3.228510	-0.684216	-1.679231
H	-3.461996	0.308657	-0.542280
O	3.362406	-1.626731	0.807000
H	3.238929	-1.454437	-0.168494
H	4.074859	-2.263924	0.884834
O	-3.011007	0.293349	1.275663
H	-3.713166	0.619785	1.841401
H	-2.260947	0.959067	1.343965
O	-2.069071	2.070242	-2.720059
H	-2.658148	1.375162	-2.333629
H	-2.547258	2.895321	-2.624689
O	-1.087135	2.013564	1.360656
H	-0.369635	1.714556	1.945397
H	-0.698032	2.001998	0.461510
O	-2.204830	-2.365172	1.268806
H	-1.272657	-2.341256	1.526508
H	-2.531960	-1.457364	1.417904
O	2.642189	1.830822	-1.121081
H	2.993453	2.582815	-1.599321
H	1.655011	1.887091	-1.182696
O	0.004594	1.645855	-1.131483
H	-0.012955	0.660488	-1.147070
H	-0.617707	-1.546509	-1.364889
H	-0.681613	1.919841	-1.792491
H	0.284100	-1.240857	-0.128190

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	0.982441
O1	H40	0.978762
H2	O10	0.973217
H3	O12	0.975130
O4	H8	0.996915
O4	H5	0.958675
O6	H9	1.002113
O6	H7	0.958860
O10	H11	0.977989
O12	H13	0.969877
O14	H15	0.972347
O14	H16	0.974617
O17	H19	0.973140
O17	H18	0.968065
O20	H22	0.958990
O20	H21	0.998259
O23	H25	1.005204
O23	H24	0.958982
O26	H28	0.958391
O26	H27	0.989685
O29	H31	0.979795
O29	H30	0.972694
O32	H33	0.967434
O32	H34	0.976401
O35	H36	0.957911
O35	H37	0.990698
O38	H41	0.991403
O38	H39	0.985647

Total SCF energy

	Value	Units
Total Energy	-1068.00180327	Eh
Nuclear Repulsion	1304.72703461	Eh
Electronic Energy	-2372.72883787	Eh
One Electron Energy	-4075.75339211	Eh
Two Electron Energy	1703.02455423	Eh
Potential Energy	-2129.42879315	Eh
Kinetic Energy	1061.42698989	Eh
Virial Ratio	2.00619432

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.53262	0.03588	0.56850
y	0.01961	-0.03493	-0.01532
z	0.81164	-0.09239	0.71925
μ [Debye]			2.33064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00180327	Eh
Dispersion correction	-0.0189667	Eh
Final Single Point Energy	-1067.88181553	Eh
Nuclear Repulsion	1304.72703461	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF2_orca
O	0.173105	-1.041477	-1.082062
H	1.564244	-1.881102	1.435772
H	1.909028	-1.148382	-1.708686
O	-2.202637	-2.353109	-1.358188
H	-2.375169	-3.210827	-1.749663
O	1.034586	0.839733	2.757985
H	1.172571	0.935296	3.702074
H	-2.278024	-2.459915	-0.369639
H	1.915016	1.028731	2.317269
O	0.635881	-1.616155	1.556182
H	0.685608	-0.783651	2.066691
O	2.873125	-1.003523	-1.687225
H	2.962078	-0.037596	-1.695262
O	3.303965	1.117080	1.526643
H	3.527658	0.185197	1.360944
H	3.146836	1.495045	0.642337
O	-3.554743	0.211574	-1.505204
H	-3.229555	-0.683775	-1.677938
H	-3.462531	0.310016	-0.541554
O	3.363038	-1.627300	0.808246
H	3.240490	-1.452802	-0.167116
H	4.078491	-2.260605	0.886231
O	-3.012424	0.292725	1.276955
H	-3.715161	0.618168	1.842328
H	-2.263072	0.960070	1.344576
O	-2.068545	2.070487	-2.718825
H	-2.658373	1.376024	-2.332372
H	-2.546103	2.895852	-2.623765
O	-1.087722	2.010493	1.360235
H	-0.369773	1.713659	1.945534
H	-0.697431	1.999105	0.461367
O	-2.204008	-2.365111	1.265592
H	-1.272205	-2.341010	1.524667
H	-2.532386	-1.457763	1.416975
O	2.642512	1.830344	-1.123490
H	2.993670	2.583132	-1.601384
H	1.654961	1.885528	-1.185610
O	0.006094	1.643981	-1.131028
H	-0.012255	0.658416	-1.147823
H	-0.614760	-1.547904	-1.365772
H	-0.681581	1.919521	-1.789842
H	0.284966	-1.242094	-0.126853

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	0.982438
O1	H40	0.978617
H2	O10	0.972910
H3	O12	0.975155
O4	H8	0.997156
O4	H5	0.958488
O6	H9	1.002551
O6	H7	0.958893
O10	H11	0.977832
O12	H13	0.970048
O14	H15	0.972574
O14	H16	0.974446
O17	H19	0.973044
O17	H18	0.968109
O20	H22	0.958660
O20	H21	0.998398
O23	H25	1.005709
O23	H24	0.958853
O26	H28	0.958293
O26	H27	0.989708
O29	H31	0.980010
O29	H30	0.972695
O32	H33	0.967449
O32	H34	0.976744
O35	H36	0.958324
O35	H37	0.991040
O38	H41	0.991390
O38	H39	0.985879

Total SCF energy

	Value	Units
Total Energy	-1068.00184953	Eh
Nuclear Repulsion	1304.90218424	Eh
Electronic Energy	-2372.90403377	Eh
One Electron Energy	-4076.11913172	Eh
Two Electron Energy	1703.21509795	Eh
Potential Energy	-2129.42799213	Eh
Kinetic Energy	1061.42614260	Eh
Virial Ratio	2.00619516

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.51838	0.03858	0.55696
y	0.03067	-0.03775	-0.00708
z	0.80893	-0.09292	0.71601
μ [Debye]			2.30580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00184953	Eh
Dispersion correction	-0.01897041	Eh
Final Single Point Energy	-1067.88183454	Eh
Nuclear Repulsion	1304.90218424	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF2_orca
O	0.172647	-1.042207	-1.080364
H	1.565180	-1.881820	1.437750
H	1.908927	-1.148471	-1.704439
O	-2.206469	-2.351705	-1.360887
H	-2.377674	-3.207330	-1.756974
O	1.035861	0.841005	2.758220
H	1.175505	0.938913	3.701871
H	-2.269705	-2.464661	-0.372390
H	1.915810	1.029663	2.314856
O	0.637446	-1.615366	1.556818
H	0.686851	-0.782622	2.066592
O	2.873005	-1.003019	-1.681630
H	2.961344	-0.036819	-1.692191
O	3.301472	1.117456	1.523247
H	3.524833	0.184905	1.359128
H	3.146209	1.494821	0.638554
O	-3.556272	0.214390	-1.503853
H	-3.230726	-0.680633	-1.677604
H	-3.463921	0.312404	-0.540305
O	3.365678	-1.626251	0.810502
H	3.239494	-1.453567	-0.165076
H	4.084704	-2.254944	0.888541
O	-3.016245	0.293088	1.278071
H	-3.717773	0.617917	1.845022
H	-2.264677	0.959186	1.345689
O	-2.067808	2.071635	-2.715967
H	-2.658720	1.377721	-2.330067
H	-2.544365	2.897429	-2.620811
O	-1.089154	2.005219	1.359335
H	-0.370949	1.711065	1.945770
H	-0.696808	1.993290	0.461014
O	-2.206293	-2.363027	1.261734
H	-1.274990	-2.340852	1.523106
H	-2.533769	-1.455279	1.414625
O	2.643036	1.829104	-1.128518
H	2.993262	2.583201	-1.605948
H	1.654727	1.883961	-1.187741
O	0.008525	1.640313	-1.130451
H	-0.010803	0.654279	-1.147133
H	-0.613893	-1.549732	-1.365457
H	-0.679782	1.916740	-1.788117
H	0.285731	-1.243287	-0.125274

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	0.982557
O1	H40	0.978522
H2	O10	0.972556
H3	O12	0.975255
O4	H8	0.996937
O4	H5	0.958275
O6	H9	1.003232
O6	H7	0.958939
O10	H11	0.977636
O12	H13	0.970287
O14	H15	0.972870
O14	H16	0.974265
O17	H19	0.972913
O17	H18	0.968109
O20	H22	0.958302
O20	H21	0.998747
O23	H25	1.006535
O23	H24	0.958691
O26	H28	0.958174
O26	H27	0.989754
O29	H31	0.980336
O29	H30	0.972754
O32	H33	0.967539
O32	H34	0.977048
O35	H36	0.958780
O35	H37	0.991600
O38	H41	0.991314
O38	H39	0.986364

Total SCF energy

	Value	Units
Total Energy	-1068.00191890	Eh
Nuclear Repulsion	1305.11033219	Eh
Electronic Energy	-2373.11225109	Eh
One Electron Energy	-4076.53482864	Eh
Two Electron Energy	1703.42257755	Eh
Potential Energy	-2129.42631034	Eh
Kinetic Energy	1061.42439144	Eh
Virial Ratio	2.00619689

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.53534	0.03523	0.57058
y	0.02847	-0.03667	-0.00820
z	0.80779	-0.09342	0.71437
μ [Debye]			2.32398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.0019189	Eh
Dispersion correction	-0.01897821	Eh
Final Single Point Energy	-1067.88185542	Eh
Nuclear Repulsion	1305.11033219	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF2_orca
O	0.173928	-1.044225	-1.078746
H	1.566101	-1.883025	1.440833
H	1.910352	-1.149365	-1.698108
O	-2.206907	-2.350801	-1.365196
H	-2.381096	-3.205151	-1.762799
O	1.037393	0.842753	2.757225
H	1.179464	0.942716	3.700293
H	-2.271729	-2.463352	-0.376647
H	1.915791	1.032867	2.310571
O	0.638682	-1.614232	1.557259
H	0.688302	-0.782791	2.069225
O	2.874314	-1.002787	-1.677132
H	2.961723	-0.036346	-1.687869
O	3.299304	1.117123	1.519493
H	3.522666	0.184479	1.355210
H	3.143355	1.494934	0.635031
O	-3.557523	0.216958	-1.502128
H	-3.231013	-0.677425	-1.677172
H	-3.468032	0.312934	-0.538015
O	3.368063	-1.624489	0.812954
H	3.243346	-1.450304	-0.163042
H	4.091895	-2.247779	0.892460
O	-3.019363	0.292631	1.279276
H	-3.719557	0.617440	1.848020
H	-2.264994	0.956225	1.347205
O	-2.066488	2.073182	-2.711487
H	-2.658597	1.379978	-2.325908
H	-2.541387	2.899906	-2.615516
O	-1.090645	1.999375	1.358419
H	-0.372554	1.706154	1.945617
H	-0.697560	1.986133	0.460364
O	-2.208771	-2.361716	1.257051
H	-1.278086	-2.338812	1.519998
H	-2.537539	-1.454249	1.409231
O	2.643164	1.827662	-1.133675
H	2.991949	2.580953	-1.612941
H	1.654359	1.881458	-1.190797
O	0.010835	1.636111	-1.129075
H	-0.008091	0.649646	-1.144999
H	-0.614805	-1.547788	-1.364353
H	-0.676069	1.912219	-1.788192
H	0.285253	-1.243033	-0.122781

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	0.982745
O1	H40	0.978390
H2	O10	0.972579
H3	O12	0.975268
O4	H8	0.997045
O4	H5	0.958303
O6	H9	1.003607
O6	H7	0.958934
O10	H11	0.977684
O12	H13	0.970445
O14	H15	0.972987
O14	H16	0.974338
O17	H19	0.973003
O17	H18	0.968075
O20	H22	0.958512
O20	H21	0.999231
O23	H25	1.006997
O23	H24	0.958771
O26	H28	0.958234
O26	H27	0.989846
O29	H31	0.980405
O29	H30	0.972849
O32	H33	0.967388
O32	H34	0.977110
O35	H36	0.958538
O35	H37	0.991913
O38	H41	0.991215
O38	H39	0.986775

Total SCF energy

	Value	Units
Total Energy	-1068.00201251	Eh
Nuclear Repulsion	1305.42381793	Eh
Electronic Energy	-2373.42583044	Eh
One Electron Energy	-4077.15858903	Eh
Two Electron Energy	1703.73275859	Eh
Potential Energy	-2129.42647958	Eh
Kinetic Energy	1061.42446707	Eh
Virial Ratio	2.00619690

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.53394	0.03462	0.56857
y	0.03624	-0.03820	-0.00196
z	0.81276	-0.09543	0.71733
μ [Debye]			2.32659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00201251	Eh
Dispersion correction	-0.01899141	Eh
Final Single Point Energy	-1067.88186441	Eh
Nuclear Repulsion	1305.42381793	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF2_orca
O	0.175350	-1.046656	-1.075310
H	1.566944	-1.882453	1.442488
H	1.912547	-1.150126	-1.692738
O	-2.206845	-2.346988	-1.370762
H	-2.384407	-3.199750	-1.770589
O	1.039236	0.845708	2.755671
H	1.182239	0.947539	3.698342
H	-2.276850	-2.460063	-0.382529
H	1.917729	1.034151	2.307936
O	0.639569	-1.613491	1.559769
H	0.690037	-0.781469	2.070957
O	2.876355	-1.002102	-1.671147
H	2.962734	-0.035443	-1.683832
O	3.296993	1.118888	1.514367
H	3.520521	0.185836	1.351656
H	3.141542	1.495863	0.629384
O	-3.559769	0.220256	-1.499839
H	-3.232950	-0.673673	-1.676357
H	-3.471909	0.314517	-0.535221
O	3.374248	-1.618483	0.817218
H	3.243293	-1.451938	-0.159886
H	4.101028	-2.238472	0.898011
O	-3.022600	0.290589	1.281138
H	-3.722622	0.613887	1.851133
H	-2.268600	0.955230	1.347913
O	-2.064275	2.074256	-2.706303
H	-2.658314	1.382955	-2.320062
H	-2.535754	2.902871	-2.608621
O	-1.091707	1.991211	1.357404
H	-0.373218	1.699545	1.945049
H	-0.698449	1.978533	0.459445
O	-2.212233	-2.360117	1.250880
H	-1.282479	-2.337828	1.516413
H	-2.542094	-1.453279	1.404552
O	2.642657	1.825586	-1.139618
H	2.990332	2.576400	-1.622850
H	1.653572	1.877512	-1.196453
O	0.013401	1.630695	-1.126766
H	-0.005316	0.643972	-1.145450
H	-0.612459	-1.550322	-1.363331
H	-0.674439	1.909744	-1.783679
H	0.286370	-1.246870	-0.119344

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	0.982996
O1	H40	0.978406
H2	O10	0.972687
H3	O12	0.975348
O4	H8	0.997141
O4	H5	0.958433
O6	H9	1.003856
O6	H7	0.958879
O10	H11	0.977814
O12	H13	0.970594
O14	H15	0.973152
O14	H16	0.974408
O17	H19	0.973187
O17	H18	0.968028
O20	H22	0.958709
O20	H21	0.999809
O23	H25	1.007334
O23	H24	0.958878
O26	H28	0.958351
O26	H27	0.989930
O29	H31	0.980379
O29	H30	0.972945
O32	H33	0.967185
O32	H34	0.977128
O35	H36	0.958182
O35	H37	0.992076
O38	H41	0.991225
O38	H39	0.987077

Total SCF energy

	Value	Units
Total Energy	-1068.00213398	Eh
Nuclear Repulsion	1305.84325372	Eh
Electronic Energy	-2373.84538770	Eh
One Electron Energy	-4078.00408054	Eh
Two Electron Energy	1704.15869284	Eh
Potential Energy	-2129.42675600	Eh
Kinetic Energy	1061.42462202	Eh
Virial Ratio	2.00619687

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.52295	0.03472	0.55766
y	0.03177	-0.03751	-0.00574
z	0.80650	-0.09620	0.71030
μ [Debye]			2.29543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00213398	Eh
Dispersion correction	-0.01900498	Eh
Final Single Point Energy	-1067.88186536	Eh
Nuclear Repulsion	1305.84325372	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF2_orca
O	0.176483	-1.048716	-1.073678
H	1.566810	-1.882015	1.445388
H	1.913421	-1.152090	-1.692480
O	-2.207164	-2.342664	-1.373339
H	-2.385677	-3.194630	-1.774568
O	1.039380	0.846323	2.754665
H	1.183492	0.950056	3.696945
H	-2.277887	-2.458254	-0.385513
H	1.917315	1.034485	2.305594
O	0.639030	-1.614176	1.561662
H	0.689065	-0.780194	2.069921
O	2.877070	-1.003456	-1.669601
H	2.963019	-0.036722	-1.684757
O	3.296325	1.120375	1.512069
H	3.519904	0.186933	1.350433
H	3.142661	1.496823	0.626516
O	-3.561938	0.222205	-1.499048
H	-3.234137	-0.671215	-1.676475
H	-3.473273	0.315978	-0.534414
O	3.375165	-1.616706	0.819417
H	3.251994	-1.444886	-0.157725
H	4.104805	-2.233167	0.902113
O	-3.024859	0.288753	1.281259
H	-3.723267	0.612031	1.853231
H	-2.269908	0.952465	1.347400
O	-2.063484	2.074983	-2.703805
H	-2.658618	1.384598	-2.317565
H	-2.532319	2.904803	-2.603495
O	-1.091939	1.986941	1.357014
H	-0.373073	1.696982	1.945192
H	-0.698205	1.975729	0.459273
O	-2.215345	-2.359433	1.248220
H	-1.286179	-2.339401	1.515723
H	-2.544301	-1.452558	1.403854
O	2.642281	1.822807	-1.143013
H	2.989420	2.572129	-1.628901
H	1.653060	1.876484	-1.195504
O	0.013930	1.628215	-1.126355
H	-0.005393	0.641541	-1.144295
H	-0.610113	-1.553937	-1.362854
H	-0.674993	1.908082	-1.781873
H	0.286840	-1.249264	-0.117642

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	0.983058
O1	H40	0.978573
H2	O10	0.972642
H3	O12	0.975313
O4	H8	0.997077
O4	H5	0.958487
O6	H9	1.003912
O6	H7	0.958864
O10	H11	0.977935
O12	H13	0.970666
O14	H15	0.973359
O14	H16	0.974438
O17	H19	0.973228
O17	H18	0.968056
O20	H22	0.958769
O20	H21	0.999750
O23	H25	1.007392
O23	H24	0.958871
O26	H28	0.958368
O26	H27	0.989948
O29	H31	0.980353
O29	H30	0.973035
O32	H33	0.967114
O32	H34	0.977167
O35	H36	0.958163
O35	H37	0.992066
O38	H41	0.991284
O38	H39	0.987026

Total SCF energy

	Value	Units
Total Energy	-1068.00218723	Eh
Nuclear Repulsion	1305.99637111	Eh
Electronic Energy	-2373.99855834	Eh
One Electron Energy	-4078.31797051	Eh
Two Electron Energy	1704.31941218	Eh
Potential Energy	-2129.42821991	Eh
Kinetic Energy	1061.42603268	Eh
Virial Ratio	2.00619558

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.53653	0.02901	0.56554
y	0.04153	-0.04007	0.00146
z	0.80954	-0.09695	0.71260
μ [Debye]			2.31239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00218723	Eh
Dispersion correction	-0.01900942	Eh
Final Single Point Energy	-1067.88186666	Eh
Nuclear Repulsion	1305.99637111	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF2_orca
O	0.178113	-1.049985	-1.075285
H	1.567317	-1.881762	1.447181
H	1.915671	-1.154745	-1.694534
O	-2.206839	-2.341204	-1.372832
H	-2.385135	-3.193691	-1.772836
O	1.038367	0.844911	2.754270
H	1.183401	0.949253	3.696379
H	-2.277342	-2.456840	-0.385051
H	1.914897	1.035952	2.303954
O	0.639028	-1.615211	1.561339
H	0.687663	-0.781096	2.069466
O	2.879019	-1.004487	-1.672450
H	2.962986	-0.037655	-1.686135
O	3.297601	1.122437	1.513692
H	3.521799	0.189113	1.352080
H	3.144089	1.498463	0.627995
O	-3.562553	0.222421	-1.499842
H	-3.233424	-0.670614	-1.677281
H	-3.474092	0.315787	-0.535244
O	3.375815	-1.614501	0.819403
H	3.249431	-1.447379	-0.157821
H	4.103522	-2.232835	0.901993
O	-3.025225	0.288199	1.280170
H	-3.721666	0.613013	1.853534
H	-2.267924	0.948861	1.347159
O	-2.064227	2.076032	-2.703383
H	-2.659330	1.384661	-2.318879
H	-2.532972	2.905541	-2.601148
O	-1.091822	1.988172	1.357624
H	-0.373104	1.698241	1.946029
H	-0.697835	1.976779	0.459995
O	-2.216573	-2.360650	1.249479
H	-1.287388	-2.341252	1.517037
H	-2.544697	-1.453261	1.404583
O	2.642601	1.822621	-1.141608
H	2.989355	2.571108	-1.629535
H	1.653449	1.875162	-1.195084
O	0.012671	1.629186	-1.127085
H	-0.005961	0.642676	-1.141882
H	-0.610835	-1.552575	-1.362985
H	-0.675574	1.906226	-1.784619
H	0.287116	-1.248834	-0.118858

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	0.982942
O1	H40	0.978676
H2	O10	0.972523
H3	O12	0.975246
O4	H8	0.997022
O4	H5	0.958398
O6	H9	1.003786
O6	H7	0.958901
O10	H11	0.977909
O12	H13	0.970568
O14	H15	0.973384
O14	H16	0.974382
O17	H19	0.973135
O17	H18	0.968154
O20	H22	0.958496
O20	H21	0.999435
O23	H25	1.007207
O23	H24	0.958791
O26	H28	0.958258
O26	H27	0.989942
O29	H31	0.980354
O29	H30	0.973055
O32	H33	0.967134
O32	H34	0.977281
O35	H36	0.958407
O35	H37	0.991989
O38	H41	0.991354
O38	H39	0.986797

Total SCF energy

	Value	Units
Total Energy	-1068.00214246	Eh
Nuclear Repulsion	1305.76293216	Eh
Electronic Energy	-2373.76507462	Eh
One Electron Energy	-4077.83977453	Eh
Two Electron Energy	1704.07469991	Eh
Potential Energy	-2129.42796908	Eh
Kinetic Energy	1061.42582662	Eh
Virial Ratio	2.00619574

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.53393	0.02710	0.56103
y	0.03530	-0.03898	-0.00368
z	0.81447	-0.09715	0.71732
μ [Debye]			2.31473

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00214246	Eh
Dispersion correction	-0.01900382	Eh
Final Single Point Energy	-1067.88187325	Eh
Nuclear Repulsion	1305.76293216	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF2_orca
O	0.179065	-1.051665	-1.075419
H	1.566667	-1.882752	1.447864
H	1.917584	-1.156678	-1.693435
O	-2.207398	-2.339817	-1.373772
H	-2.386274	-3.191902	-1.774366
O	1.038939	0.845876	2.753532
H	1.182974	0.949732	3.695833
H	-2.276587	-2.456312	-0.386025
H	1.916187	1.036633	2.304627
O	0.638919	-1.614721	1.562048
H	0.688999	-0.781874	2.071885
O	2.880816	-1.005952	-1.672760
H	2.963970	-0.039009	-1.685876
O	3.297938	1.124426	1.512955
H	3.522062	0.191092	1.351263
H	3.143294	1.500088	0.627382
O	-3.563262	0.223723	-1.499845
H	-3.233809	-0.669163	-1.677514
H	-3.476960	0.315895	-0.534939
O	3.376446	-1.613234	0.820611
H	3.250018	-1.446485	-0.156574
H	4.106415	-2.228974	0.903623
O	-3.025407	0.287494	1.280839
H	-3.722648	0.611232	1.853813
H	-2.269922	0.950059	1.347652
O	-2.064070	2.077169	-2.701534
H	-2.660377	1.386506	-2.317542
H	-2.531193	2.907427	-2.597893
O	-1.091930	1.987150	1.357798
H	-0.373210	1.696730	1.945903
H	-0.698306	1.974994	0.459995
O	-2.218469	-2.361664	1.248726
H	-1.289623	-2.341973	1.517257
H	-2.547120	-1.454221	1.403139
O	2.642992	1.821741	-1.143493
H	2.989034	2.569710	-1.632801
H	1.653735	1.873300	-1.197296
O	0.012855	1.627677	-1.126470
H	-0.003877	0.641257	-1.144818
H	-0.611507	-1.551760	-1.362857
H	-0.675859	1.905766	-1.783370
H	0.288275	-1.251247	-0.119254

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	0.982859
O1	H40	0.978632
H2	O10	0.972417
H3	O12	0.975173
O4	H8	0.996997
O4	H5	0.958395
O6	H9	1.003727
O6	H7	0.958887
O10	H11	0.977791
O12	H13	0.970601
O14	H15	0.973390
O14	H16	0.974308
O17	H19	0.973133
O17	H18	0.968169
O20	H22	0.958583
O20	H21	0.999340
O23	H25	1.007082
O23	H24	0.958776
O26	H28	0.958266
O26	H27	0.989973
O29	H31	0.980376
O29	H30	0.973021
O32	H33	0.967084
O32	H34	0.977398
O35	H36	0.958449
O35	H37	0.992060
O38	H41	0.991553
O38	H39	0.986732

Total SCF energy

	Value	Units
Total Energy	-1068.00211401	Eh
Nuclear Repulsion	1305.66064239	Eh
Electronic Energy	-2373.66275640	Eh
One Electron Energy	-4077.63837912	Eh
Two Electron Energy	1703.97562272	Eh
Potential Energy	-2129.42880928	Eh
Kinetic Energy	1061.42669527	Eh
Virial Ratio	2.00619489

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.53028	0.02596	0.55624
y	0.03468	-0.03881	-0.00413
z	0.81509	-0.09730	0.71779
μ [Debye]			2.30820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00211401	Eh
Dispersion correction	-0.01899912	Eh
Final Single Point Energy	-1067.881875	Eh
Nuclear Repulsion	1305.66064239	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF2_orca
O	0.179065	-1.051665	-1.075419
H	1.566667	-1.882752	1.447864
H	1.917584	-1.156678	-1.693435
O	-2.207398	-2.339817	-1.373772
H	-2.386274	-3.191902	-1.774366
O	1.038939	0.845876	2.753532
H	1.182974	0.949732	3.695833
H	-2.276587	-2.456312	-0.386025
H	1.916187	1.036633	2.304627
O	0.638919	-1.614721	1.562048
H	0.688999	-0.781874	2.071885
O	2.880816	-1.005952	-1.672760
H	2.963970	-0.039009	-1.685876
O	3.297938	1.124426	1.512955
H	3.522062	0.191092	1.351263
H	3.143294	1.500088	0.627382
O	-3.563262	0.223723	-1.499845
H	-3.233809	-0.669163	-1.677514
H	-3.476960	0.315895	-0.534939
O	3.376446	-1.613234	0.820611
H	3.250018	-1.446485	-0.156574
H	4.106415	-2.228974	0.903623
O	-3.025407	0.287494	1.280839
H	-3.722648	0.611232	1.853813
H	-2.269922	0.950059	1.347652
O	-2.064070	2.077169	-2.701534
H	-2.660377	1.386506	-2.317542
H	-2.531193	2.907427	-2.597893
O	-1.091930	1.987150	1.357798
H	-0.373210	1.696730	1.945903
H	-0.698306	1.974994	0.459995
O	-2.218469	-2.361664	1.248726
H	-1.289623	-2.341973	1.517257
H	-2.547120	-1.454221	1.403139
O	2.642992	1.821741	-1.143493
H	2.989034	2.569710	-1.632801
H	1.653735	1.873300	-1.197296
O	0.012855	1.627677	-1.126470
H	-0.003877	0.641257	-1.144818
H	-0.611507	-1.551760	-1.362857
H	-0.675859	1.905766	-1.783370
H	0.288275	-1.251247	-0.119254

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	0.982859
O1	H40	0.978632
H2	O10	0.972417
H3	O12	0.975173
O4	H8	0.996997
O4	H5	0.958395
O6	H9	1.003727
O6	H7	0.958887
O10	H11	0.977791
O12	H13	0.970601
O14	H15	0.973390
O14	H16	0.974308
O17	H19	0.973133
O17	H18	0.968169
O20	H22	0.958583
O20	H21	0.999340
O23	H25	1.007082
O23	H24	0.958776
O26	H28	0.958266
O26	H27	0.989973
O29	H31	0.980376
O29	H30	0.973021
O32	H33	0.967084
O32	H34	0.977398
O35	H36	0.958449
O35	H37	0.992060
O38	H41	0.991553
O38	H39	0.986732

Total SCF energy

	Value	Units
Total Energy	-1068.00211115	Eh
Nuclear Repulsion	1305.66064239	Eh
Electronic Energy	-2373.66275353	Eh
One Electron Energy	-4077.63812535	Eh
Two Electron Energy	1703.97537182	Eh
Potential Energy	-2129.42862024	Eh
Kinetic Energy	1061.42650909	Eh
Virial Ratio	2.00619506

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.53028	0.02598	0.55626
y	0.03468	-0.03881	-0.00412
z	0.81509	-0.09730	0.71779
μ [Debye]			2.30823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00211115	Eh
Dispersion correction	-0.01899912	Eh
Final Single Point Energy	-1067.88187214	Eh
Nuclear Repulsion	1305.66064239	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/gas CONF2_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496867
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 )
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

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

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

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges