/9H2O/9Agua-solo/water CONF235

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF235_orca
O	-0.984742	2.517023	0.093921
H	-1.663350	1.890699	-0.223455
H	-0.951089	3.203067	-0.577126
H	-2.286424	-0.115064	-1.273984
H	-0.693045	-1.218355	1.036946
H	-0.870967	-1.607366	-1.260362
O	0.771049	0.275191	-3.039857
H	1.438729	-0.368789	-3.297724
O	1.145611	0.868996	-0.392018
H	1.851525	0.931284	0.291238
H	1.022335	0.533705	-2.130488
H	0.446123	1.511452	-0.147536
O	0.082202	-1.507035	0.510184
H	0.450981	-0.666192	0.158178
O	-2.745886	0.542749	-0.702249
H	-3.620109	0.673508	-1.084871
O	-1.304161	-1.303199	-2.073424
H	-0.616845	-0.757734	-2.507841
O	3.007919	0.742852	1.609434
H	2.770280	-0.174325	1.873425
H	2.653662	1.295170	2.314637
O	2.227580	-1.833385	2.205139
H	1.432891	-1.805873	1.630207
H	2.858036	-2.381975	1.719441
O	-2.139526	-0.454110	1.805797
H	-2.511323	-0.123351	0.963571
H	-1.737627	0.329017	2.195427

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	H2	0.976483
O1	H3	0.960257
H4	O15	0.985243
H5	O13	0.980725
H6	O17	0.970178
O7	H11	0.978226
O7	H8	0.962810
O9	H10	0.984395
O9	H12	0.980716
O13	H14	0.983322
O15	H16	0.963205
O17	H18	0.979109
O19	H21	0.963257
O19	H20	0.983553
O22	H24	0.966607
O22	H23	0.981241
O25	H26	0.978253
O25	H27	0.962612

Solvation input


CPCM Dielectric	-0.07176911Eh
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	-686.58943614	Eh
Nuclear Repulsion	595.49992821	Eh
Electronic Energy	-1282.08936434	Eh
One Electron Energy	-2132.86837225	Eh
Two Electron Energy	850.77900791	Eh
Potential Energy	-1368.85457006	Eh
Kinetic Energy	682.26513392	Eh
Virial Ratio	2.00633816

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.12178	-0.17743	-0.29921
y	1.20752	0.19840	1.40592
z	-0.29480	0.01846	-0.27634
μ [Debye]			3.72049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58943614	Eh
Dispersion correction	-0.01031095	Eh
Final Single Point Energy	-686.52084156	Eh
CPCM Dielectric	-0.07176911	Eh
Nuclear Repulsion	595.49992821	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF235_orca
O	-0.985990	2.516634	0.098391
H	-1.664967	1.890769	-0.222777
H	-0.941684	3.197891	-0.579273
H	-2.282683	-0.105679	-1.280381
H	-0.692261	-1.216821	1.035138
H	-0.873217	-1.609186	-1.261295
O	0.772333	0.272927	-3.039129
H	1.437752	-0.373358	-3.294249
O	1.143582	0.868059	-0.389492
H	1.851008	0.929567	0.290898
H	1.022704	0.533237	-2.129996
H	0.444495	1.512271	-0.144252
O	0.082828	-1.509182	0.510394
H	0.455183	-0.669434	0.159831
O	-2.749021	0.544638	-0.703065
H	-3.621751	0.674415	-1.086818
O	-1.309402	-1.298162	-2.070884
H	-0.617970	-0.757537	-2.506513
O	3.006851	0.747206	1.605694
H	2.780381	-0.171986	1.869747
H	2.649202	1.294830	2.311541
O	2.229787	-1.825063	2.202605
H	1.429637	-1.804302	1.634379
H	2.852063	-2.379143	1.720225
O	-2.143418	-0.459902	1.802606
H	-2.501695	-0.121052	0.958448
H	-1.739915	0.316296	2.204830

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	H2	0.977684
O1	H3	0.961927
H4	O15	0.986751
H5	O13	0.980609
H6	O17	0.970787
O7	H11	0.978248
O7	H8	0.962057
O9	H10	0.983446
O9	H12	0.981771
O13	H14	0.983219
O15	H16	0.962167
O17	H18	0.979860
O19	H21	0.962302
O19	H20	0.982816
O22	H24	0.962768
O22	H23	0.981607
O25	H26	0.977642
O25	H27	0.962851

Solvation input


CPCM Dielectric	-0.07159722Eh
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	-686.58960539	Eh
Nuclear Repulsion	595.62873319	Eh
Electronic Energy	-1282.21833858	Eh
One Electron Energy	-2133.11864398	Eh
Two Electron Energy	850.90030541	Eh
Potential Energy	-1368.86001258	Eh
Kinetic Energy	682.27040720	Eh
Virial Ratio	2.00633063

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.09057	-0.17652	-0.26710
y	1.18733	0.19441	1.38174
z	-0.29529	0.01472	-0.28057
μ [Debye]			3.64751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58960539	Eh
Dispersion correction	-0.01031472	Eh
Final Single Point Energy	-686.52098159	Eh
CPCM Dielectric	-0.07159722	Eh
Nuclear Repulsion	595.62873319	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF235_orca
O	-0.984801	2.516727	0.101770
H	-1.666038	1.892609	-0.220540
H	-0.929394	3.190765	-0.583698
H	-2.284140	-0.107368	-1.279915
H	-0.692514	-1.222360	1.031678
H	-0.878556	-1.604636	-1.262045
O	0.775295	0.269505	-3.037640
H	1.437403	-0.381032	-3.289233
O	1.142090	0.867032	-0.386677
H	1.850798	0.928458	0.291859
H	1.024173	0.531005	-2.128501
H	0.441095	1.509278	-0.138986
O	0.085716	-1.512184	0.510307
H	0.454790	-0.670626	0.160652
O	-2.747898	0.549524	-0.705842
H	-3.621297	0.678549	-1.087243
O	-1.315086	-1.289844	-2.070403
H	-0.620503	-0.751307	-2.504554
O	3.008747	0.750948	1.601634
H	2.782460	-0.167682	1.866277
H	2.647096	1.298840	2.304615
O	2.232169	-1.817549	2.201996
H	1.430143	-1.798095	1.636157
H	2.849340	-2.376242	1.722157
O	-2.146393	-0.468453	1.795388
H	-2.496535	-0.117753	0.952731
H	-1.744319	0.299790	2.214645

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	H2	0.978515
O1	H3	0.962945
H4	O15	0.987997
H5	O13	0.980545
H6	O17	0.971131
O7	H11	0.978190
O7	H8	0.961709
O9	H10	0.983083
O9	H12	0.982459
O13	H14	0.983206
O15	H16	0.961738
O17	H18	0.980283
O19	H21	0.961852
O19	H20	0.982407
O22	H24	0.960876
O22	H23	0.981732
O25	H26	0.977579
O25	H27	0.963139

Solvation input


CPCM Dielectric	-0.07158356Eh
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	-686.58972868	Eh
Nuclear Repulsion	595.82470621	Eh
Electronic Energy	-1282.41443489	Eh
One Electron Energy	-2133.49841561	Eh
Two Electron Energy	851.08398072	Eh
Potential Energy	-1368.86436298	Eh
Kinetic Energy	682.27463430	Eh
Virial Ratio	2.00632457

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.09628	-0.17561	-0.27190
y	1.16596	0.19058	1.35654
z	-0.27885	0.00941	-0.26944
μ [Debye]			3.58269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58972868	Eh
Dispersion correction	-0.01032244	Eh
Final Single Point Energy	-686.52102786	Eh
CPCM Dielectric	-0.07158356	Eh
Nuclear Repulsion	595.82470621	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF235_orca
O	-0.982175	2.517237	0.105554
H	-1.665909	1.895335	-0.217405
H	-0.912454	3.180503	-0.589812
H	-2.279605	-0.097394	-1.283903
H	-0.692239	-1.229742	1.028826
H	-0.885631	-1.599841	-1.264305
O	0.778609	0.263022	-3.034176
H	1.436392	-0.393988	-3.280341
O	1.138234	0.864342	-0.382871
H	1.850127	0.927569	0.292323
H	1.025830	0.527230	-2.125458
H	0.436539	1.505749	-0.133283
O	0.088351	-1.517442	0.509767
H	0.454942	-0.674247	0.160882
O	-2.745685	0.556993	-0.706128
H	-3.620224	0.685063	-1.085168
O	-1.324738	-1.276111	-2.067931
H	-0.625447	-0.743761	-2.503234
O	3.011881	0.758104	1.595034
H	2.787469	-0.160860	1.860585
H	2.644695	1.306032	2.295078
O	2.234088	-1.805483	2.202016
H	1.431669	-1.789027	1.636445
H	2.847935	-2.372445	1.728014
O	-2.152149	-0.484153	1.785537
H	-2.493742	-0.119118	0.945173
H	-1.752913	0.274260	2.225332

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	H2	0.979059
O1	H3	0.963492
H4	O15	0.989584
H5	O13	0.980568
H6	O17	0.971304
O7	H11	0.978107
O7	H8	0.961737
O9	H10	0.983197
O9	H12	0.982890
O13	H14	0.983406
O15	H16	0.961713
O17	H18	0.980762
O19	H21	0.961828
O19	H20	0.982534
O22	H24	0.960693
O22	H23	0.981844
O25	H26	0.977828
O25	H27	0.963327

Solvation input


CPCM Dielectric	-0.07151215Eh
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	-686.58991303	Eh
Nuclear Repulsion	596.15079488	Eh
Electronic Energy	-1282.74070791	Eh
One Electron Energy	-2134.14798338	Eh
Two Electron Energy	851.40727547	Eh
Potential Energy	-1368.86518180	Eh
Kinetic Energy	682.27526877	Eh
Virial Ratio	2.00632391

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.08773	-0.17456	-0.26229
y	1.13892	0.18580	1.32472
z	-0.26956	0.00177	-0.26780
μ [Debye]			3.49937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58991303	Eh
Dispersion correction	-0.01033412	Eh
Final Single Point Energy	-686.52107318	Eh
CPCM Dielectric	-0.07151215	Eh
Nuclear Repulsion	596.15079488	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF235_orca
O	-0.977030	2.518957	0.106423
H	-1.663390	1.898696	-0.214378
H	-0.898968	3.173616	-0.595321
H	-2.277353	-0.090429	-1.282644
H	-0.693739	-1.238971	1.025071
H	-0.893673	-1.593610	-1.267774
O	0.782460	0.256495	-3.030812
H	1.435370	-0.408166	-3.270458
O	1.134583	0.860298	-0.380504
H	1.849957	0.926682	0.291333
H	1.027117	0.522433	-2.121850
H	0.433782	1.502581	-0.130460
O	0.090618	-1.522576	0.508989
H	0.453734	-0.677407	0.160504
O	-2.741384	0.566428	-0.704123
H	-3.617636	0.694594	-1.079789
O	-1.332884	-1.261554	-2.067711
H	-0.629753	-0.733918	-2.502942
O	3.015551	0.765493	1.588217
H	2.791610	-0.153242	1.856677
H	2.645569	1.315365	2.285597
O	2.235265	-1.793455	2.203497
H	1.433275	-1.781806	1.636832
H	2.848890	-2.367814	1.736163
O	-2.159515	-0.502565	1.776837
H	-2.494933	-0.126943	0.938359
H	-1.763659	0.248580	2.230772

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	H2	0.979146
O1	H3	0.962869
H4	O15	0.990693
H5	O13	0.980810
H6	O17	0.971116
O7	H11	0.978157
O7	H8	0.962027
O9	H10	0.983632
O9	H12	0.982940
O13	H14	0.983669
O15	H16	0.961961
O17	H18	0.980928
O19	H21	0.962073
O19	H20	0.983003
O22	H24	0.961678
O22	H23	0.982055
O25	H26	0.978081
O25	H27	0.962797

Solvation input


CPCM Dielectric	-0.07143831Eh
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	-686.59007663	Eh
Nuclear Repulsion	596.42493410	Eh
Electronic Energy	-1283.01501073	Eh
One Electron Energy	-2134.69425006	Eh
Two Electron Energy	851.67923933	Eh
Potential Energy	-1368.86532905	Eh
Kinetic Energy	682.27525242	Eh
Virial Ratio	2.00632417

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.09083	-0.17357	-0.26440
y	1.11137	0.18366	1.29502
z	-0.25465	-0.00446	-0.25910
μ [Debye]			3.42354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59007663	Eh
Dispersion correction	-0.0103433	Eh
Final Single Point Energy	-686.52111321	Eh
CPCM Dielectric	-0.07143831	Eh
Nuclear Repulsion	596.4249341	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF235_orca
O	-0.968058	2.523926	0.105396
H	-1.658386	1.905039	-0.209795
H	-0.879761	3.166264	-0.605385
H	-2.271807	-0.072487	-1.280980
H	-0.696031	-1.254617	1.019408
H	-0.905964	-1.586259	-1.275294
O	0.788265	0.246080	-3.025835
H	1.433402	-0.430559	-3.254591
O	1.129955	0.853039	-0.379024
H	1.850266	0.924652	0.287933
H	1.028930	0.514812	-2.116247
H	0.431126	1.497511	-0.128707
O	0.093724	-1.530406	0.506814
H	0.451195	-0.681935	0.159348
O	-2.735215	0.581276	-0.696349
H	-3.613163	0.711335	-1.068153
O	-1.344477	-1.239499	-2.068911
H	-0.635153	-0.720043	-2.504593
O	3.021889	0.775805	1.577514
H	2.794336	-0.140713	1.852909
H	2.651898	1.332064	2.270280
O	2.236097	-1.776131	2.208347
H	1.436394	-1.771586	1.637847
H	2.852746	-2.357088	1.750894
O	-2.172790	-0.536134	1.763803
H	-2.501639	-0.141789	0.930700
H	-1.783898	0.205090	2.239102

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	H2	0.979244
O1	H3	0.962083
H4	O15	0.991941
H5	O13	0.981084
H6	O17	0.970754
O7	H11	0.978513
O7	H8	0.962482
O9	H10	0.984280
O9	H12	0.983039
O13	H14	0.984084
O15	H16	0.962261
O17	H18	0.981221
O19	H21	0.962415
O19	H20	0.983681
O22	H24	0.962824
O22	H23	0.982352
O25	H26	0.978627
O25	H27	0.962579

Solvation input


CPCM Dielectric	-0.07140382Eh
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	-686.59025907	Eh
Nuclear Repulsion	596.67295240	Eh
Electronic Energy	-1283.26321147	Eh
One Electron Energy	-2135.19308895	Eh
Two Electron Energy	851.92987748	Eh
Potential Energy	-1368.86473111	Eh
Kinetic Energy	682.27447204	Eh
Virial Ratio	2.00632559

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.09513	-0.17286	-0.26799
y	1.08522	0.18257	1.26779
z	-0.23209	-0.01224	-0.24433
μ [Debye]			3.35170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59025907	Eh
Dispersion correction	-0.01035052	Eh
Final Single Point Energy	-686.52115917	Eh
CPCM Dielectric	-0.07140382	Eh
Nuclear Repulsion	596.6729524	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF235_orca
O	-0.962221	2.528420	0.102421
H	-1.654215	1.909196	-0.208456
H	-0.873018	3.166900	-0.610818
H	-2.271242	-0.063569	-1.276262
H	-0.697939	-1.261918	1.016307
H	-0.911962	-1.583162	-1.281448
O	0.791528	0.241022	-3.024097
H	1.433026	-0.440553	-3.247835
O	1.128625	0.848442	-0.380568
H	1.850888	0.922825	0.284129
H	1.030245	0.510342	-2.113785
H	0.432666	1.496635	-0.131947
O	0.094189	-1.534320	0.505669
H	0.450108	-0.685112	0.158167
O	-2.732167	0.588955	-0.688409
H	-3.609955	0.723113	-1.059343
O	-1.348302	-1.229549	-2.072584
H	-0.636448	-0.712798	-2.507349
O	3.024858	0.780050	1.571850
H	2.795675	-0.134727	1.852616
H	2.659439	1.340919	2.263442
O	2.234944	-1.768331	2.213725
H	1.436828	-1.767993	1.640960
H	2.855846	-2.347444	1.759385
O	-2.182325	-0.556477	1.760142
H	-2.507766	-0.155286	0.928996
H	-1.797406	0.182015	2.241490

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	H2	0.979254
O1	H3	0.961418
H4	O15	0.991872
H5	O13	0.981030
H6	O17	0.970222
O7	H11	0.978870
O7	H8	0.962353
O9	H10	0.984388
O9	H12	0.983019
O13	H14	0.984170
O15	H16	0.962342
O17	H18	0.981218
O19	H21	0.962499
O19	H20	0.983957
O22	H24	0.962972
O22	H23	0.982369
O25	H26	0.978606
O25	H27	0.961888

Solvation input


CPCM Dielectric	-0.07144048Eh
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	-686.59027720	Eh
Nuclear Repulsion	596.59192238	Eh
Electronic Energy	-1283.18219958	Eh
One Electron Energy	-2135.02626709	Eh
Two Electron Energy	851.84406751	Eh
Potential Energy	-1368.86475767	Eh
Kinetic Energy	682.27448047	Eh
Virial Ratio	2.00632560

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.09446	-0.17248	-0.26694
y	1.08453	0.18467	1.26920
z	-0.22311	-0.01334	-0.23645
μ [Debye]			3.35097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5902772	Eh
Dispersion correction	-0.01034568	Eh
Final Single Point Energy	-686.52118832	Eh
CPCM Dielectric	-0.07144048	Eh
Nuclear Repulsion	596.59192238	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF235_orca
O	-0.959900	2.531873	0.099020
H	-1.651497	1.911696	-0.210820
H	-0.873540	3.172498	-0.612711
H	-2.272265	-0.059258	-1.272207
H	-0.698814	-1.263682	1.015420
H	-0.912531	-1.583147	-1.284934
O	0.791872	0.239846	-3.024702
H	1.434204	-0.439483	-3.250188
O	1.131002	0.847861	-0.384205
H	1.852215	0.921695	0.281218
H	1.031705	0.508488	-2.114212
H	0.435337	1.496230	-0.135508
O	0.093802	-1.534842	0.505449
H	0.449594	-0.685990	0.157472
O	-2.732203	0.590462	-0.682122
H	-3.608736	0.728007	-1.054519
O	-1.347227	-1.229928	-2.076486
H	-0.635535	-0.712735	-2.510862
O	3.026489	0.780718	1.570875
H	2.797256	-0.133586	1.852086
H	2.663581	1.342187	2.263164
O	2.234248	-1.766685	2.218341
H	1.435133	-1.766389	1.647440
H	2.855174	-2.343296	1.761623
O	-2.188141	-0.565765	1.762443
H	-2.513182	-0.162837	0.932271
H	-1.804137	0.173657	2.243054

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	H2	0.979248
O1	H3	0.961467
H4	O15	0.990898
H5	O13	0.980734
H6	O17	0.969680
O7	H11	0.979122
O7	H8	0.961729
O9	H10	0.984067
O9	H12	0.982946
O13	H14	0.983985
O15	H16	0.962241
O17	H18	0.981161
O19	H21	0.962400
O19	H20	0.983656
O22	H24	0.962611
O22	H23	0.982096
O25	H26	0.978360
O25	H27	0.961868

Solvation input


CPCM Dielectric	-0.07158313Eh
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	-686.59017870	Eh
Nuclear Repulsion	596.25281770	Eh
Electronic Energy	-1282.84299640	Eh
One Electron Energy	-2134.34517192	Eh
Two Electron Energy	851.50217552	Eh
Potential Energy	-1368.87016248	Eh
Kinetic Energy	682.27998378	Eh
Virial Ratio	2.00631734

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.09649	-0.17299	-0.26949
y	1.09620	0.18788	1.28408
z	-0.22427	-0.00975	-0.23402
μ [Debye]			3.38761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5901787	Eh
Dispersion correction	-0.01033262	Eh
Final Single Point Energy	-686.52120688	Eh
CPCM Dielectric	-0.07158313	Eh
Nuclear Repulsion	596.2528177	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF235_orca
O	-0.959900	2.531873	0.099020
H	-1.651497	1.911696	-0.210820
H	-0.873540	3.172498	-0.612711
H	-2.272265	-0.059258	-1.272207
H	-0.698814	-1.263682	1.015420
H	-0.912531	-1.583147	-1.284934
O	0.791872	0.239846	-3.024702
H	1.434204	-0.439483	-3.250188
O	1.131002	0.847861	-0.384205
H	1.852215	0.921695	0.281218
H	1.031705	0.508488	-2.114212
H	0.435337	1.496230	-0.135508
O	0.093802	-1.534842	0.505449
H	0.449594	-0.685990	0.157472
O	-2.732203	0.590462	-0.682122
H	-3.608736	0.728007	-1.054519
O	-1.347227	-1.229928	-2.076486
H	-0.635535	-0.712735	-2.510862
O	3.026489	0.780718	1.570875
H	2.797256	-0.133586	1.852086
H	2.663581	1.342187	2.263164
O	2.234248	-1.766685	2.218341
H	1.435133	-1.766389	1.647440
H	2.855174	-2.343296	1.761623
O	-2.188141	-0.565765	1.762443
H	-2.513182	-0.162837	0.932271
H	-1.804137	0.173657	2.243054

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	H2	0.979248
O1	H3	0.961467
H4	O15	0.990898
H5	O13	0.980734
H6	O17	0.969680
O7	H11	0.979122
O7	H8	0.961729
O9	H10	0.984067
O9	H12	0.982946
O13	H14	0.983985
O15	H16	0.962241
O17	H18	0.981161
O19	H21	0.962400
O19	H20	0.983656
O22	H24	0.962611
O22	H23	0.982096
O25	H26	0.978360
O25	H27	0.961868

Solvation input


CPCM Dielectric	-0.07158370Eh
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	-686.59016060	Eh
Nuclear Repulsion	596.25281770	Eh
Electronic Energy	-1282.84297830	Eh
One Electron Energy	-2134.34405570	Eh
Two Electron Energy	851.50107740	Eh
Potential Energy	-1368.86887918	Eh
Kinetic Energy	682.27871858	Eh
Virial Ratio	2.00631918

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.09649	-0.17295	-0.26944
y	1.09620	0.18781	1.28401
z	-0.22427	-0.00966	-0.23393
μ [Debye]			3.38738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5901606	Eh
Dispersion correction	-0.01033262	Eh
Final Single Point Energy	-686.52118878	Eh
CPCM Dielectric	-0.0715837	Eh
Nuclear Repulsion	596.2528177	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF235_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497214
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18O9
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