/7H2O/7H2O-solo/water CONF114

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF114_orca
O	0.175376	1.003821	-0.254748
H	0.263561	1.505186	0.587506
H	-0.781338	0.897519	-0.442015
H	-0.638065	-2.219319	-1.574309
O	-2.358554	0.251537	-1.015244
H	-2.680362	0.865372	-1.686174
O	0.355870	-1.499930	0.878417
H	0.350159	-0.633132	0.414409
H	-1.933762	-0.470936	-1.526048
H	-0.573727	-1.748829	0.909162
O	-0.912777	-1.701676	-2.338258
H	-0.138651	-1.128735	-2.522006
O	1.233885	0.037818	-2.621034
H	0.989213	0.664868	-3.308057
H	1.001244	0.487005	-1.787074
O	0.854203	-0.317540	3.312724
H	0.674001	-0.817494	2.486872
H	1.806920	-0.385822	3.425493
O	0.516721	2.159561	2.185579
H	1.396737	2.544085	2.150897
H	0.640820	1.306613	2.658302

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	0.984142
O1	H3	0.980648
H4	O11	0.962829
O5	H6	0.964625
O5	H9	0.981497
O7	H8	0.983196
O7	H10	0.962833
O11	H12	0.980457
O13	H15	0.975387
O13	H14	0.961799
O16	H17	0.982068
O16	H18	0.961795
O19	H21	0.983050
O19	H20	0.960984

Solvation input


CPCM Dielectric	-0.06562460Eh
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	-534.00383488	Eh
Nuclear Repulsion	377.05389548	Eh
Electronic Energy	-911.05773036	Eh
One Electron Energy	-1486.74903532	Eh
Two Electron Energy	575.69130496	Eh
Potential Energy	-1064.67144019	Eh
Kinetic Energy	530.66760531	Eh
Virial Ratio	2.00628685

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.53879	0.05297	0.59176
y	0.83169	0.01318	0.84488
z	-0.42277	-0.00544	-0.42821
μ [Debye]			2.83881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00383488	Eh
Dispersion correction	-0.00715666	Eh
Final Single Point Energy	-533.95510518	Eh
CPCM Dielectric	-0.0656246	Eh
Nuclear Repulsion	377.05389548	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF114_orca
O	0.176222	1.004587	-0.256311
H	0.264089	1.504036	0.587299
H	-0.780266	0.896065	-0.441235
H	-0.641425	-2.219696	-1.576567
O	-2.361245	0.255300	-1.019021
H	-2.672995	0.868689	-1.691530
O	0.362080	-1.497897	0.881854
H	0.347760	-0.634239	0.413353
H	-1.938982	-0.471750	-1.525355
H	-0.564454	-1.759161	0.908965
O	-0.914347	-1.700790	-2.340366
H	-0.139137	-1.128776	-2.522261
O	1.232326	0.039031	-2.622650
H	0.983257	0.665131	-3.309220
H	0.999990	0.487686	-1.788280
O	0.852945	-0.315857	3.316581
H	0.676096	-0.816231	2.490573
H	1.805543	-0.383871	3.434147
O	0.516754	2.159883	2.185681
H	1.399306	2.541195	2.149714
H	0.637951	1.306634	2.659032

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	0.984301
O1	H3	0.980226
H4	O11	0.962880
O5	H6	0.962134
O5	H9	0.981469
O7	H8	0.982651
O7	H10	0.963047
O11	H12	0.980427
O13	H15	0.975420
O13	H14	0.961985
O16	H17	0.981804
O16	H18	0.962232
O19	H21	0.983252
O19	H20	0.962076

Solvation input


CPCM Dielectric	-0.06577576Eh
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	-534.00381340	Eh
Nuclear Repulsion	376.89362542	Eh
Electronic Energy	-910.89743882	Eh
One Electron Energy	-1486.42332573	Eh
Two Electron Energy	575.52588690	Eh
Potential Energy	-1064.67355955	Eh
Kinetic Energy	530.66974615	Eh
Virial Ratio	2.00628275

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.53876	0.05363	0.59239
y	0.80506	0.01238	0.81744
z	-0.41860	-0.00489	-0.42349
μ [Debye]			2.78263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0038134	Eh
Dispersion correction	-0.00715118	Eh
Final Single Point Energy	-533.95515168	Eh
CPCM Dielectric	-0.06577576	Eh
Nuclear Repulsion	376.89362542	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF114_orca
O	0.176727	1.001335	-0.257593
H	0.263894	1.501728	0.585705
H	-0.779306	0.897930	-0.444234
H	-0.644926	-2.220178	-1.578894
O	-2.365259	0.259020	-1.026909
H	-2.666852	0.877662	-1.696350
O	0.374542	-1.501987	0.887257
H	0.359771	-0.637485	0.421958
H	-1.941894	-0.465687	-1.534667
H	-0.550690	-1.768058	0.909930
O	-0.918051	-1.703094	-2.343822
H	-0.144430	-1.128723	-2.525159
O	1.226376	0.039927	-2.625912
H	0.973250	0.665739	-3.311527
H	0.995722	0.488328	-1.790840
O	0.849621	-0.313994	3.324553
H	0.678613	-0.814984	2.497772
H	1.801769	-0.380023	3.449707
O	0.515552	2.157719	2.185286
H	1.399069	2.538979	2.147054
H	0.637958	1.305811	2.661111

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	0.984450
O1	H3	0.979554
H4	O11	0.962854
O5	H6	0.960118
O5	H9	0.980947
O7	H8	0.981878
O7	H10	0.962996
O11	H12	0.980446
O13	H15	0.975505
O13	H14	0.962175
O16	H17	0.981734
O16	H18	0.962605
O19	H21	0.983433
O19	H20	0.963028

Solvation input


CPCM Dielectric	-0.06602880Eh
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	-534.00371557	Eh
Nuclear Repulsion	376.57390029	Eh
Electronic Energy	-910.57761587	Eh
One Electron Energy	-1485.77766940	Eh
Two Electron Energy	575.20005354	Eh
Potential Energy	-1064.67500252	Eh
Kinetic Energy	530.67128694	Eh
Virial Ratio	2.00627965

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.55180	0.05484	0.60664
y	0.81837	0.01175	0.83012
z	-0.41132	-0.00135	-0.41267
μ [Debye]			2.81601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00371557	Eh
Dispersion correction	-0.00713936	Eh
Final Single Point Energy	-533.95517575	Eh
CPCM Dielectric	-0.0660288	Eh
Nuclear Repulsion	376.57390029	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF114_orca
O	0.178326	1.000194	-0.258429
H	0.265148	1.500291	0.585015
H	-0.777539	0.895698	-0.443196
H	-0.650289	-2.221246	-1.582154
O	-2.368166	0.265588	-1.035169
H	-2.660362	0.886031	-1.707514
O	0.388296	-1.503335	0.892819
H	0.367314	-0.641599	0.423387
H	-1.946382	-0.462486	-1.538822
H	-0.534176	-1.779112	0.912811
O	-0.922323	-1.703368	-2.346908
H	-0.147910	-1.129956	-2.527702
O	1.219955	0.041263	-2.629793
H	0.963207	0.667060	-3.314099
H	0.990978	0.488847	-1.793691
O	0.846989	-0.311130	3.333143
H	0.679673	-0.813880	2.506735
H	1.798445	-0.376194	3.463339
O	0.515153	2.156412	2.184844
H	1.399607	2.535312	2.146537
H	0.635504	1.305565	2.663293

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	0.984395
O1	H3	0.979151
H4	O11	0.962834
O5	H6	0.960404
O5	H9	0.980643
O7	H8	0.981527
O7	H10	0.963020
O11	H12	0.980410
O13	H15	0.975617
O13	H14	0.962193
O16	H17	0.981683
O16	H18	0.962524
O19	H21	0.983534
O19	H20	0.962960

Solvation input


CPCM Dielectric	-0.06619662Eh
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	-534.00362924	Eh
Nuclear Repulsion	376.26515822	Eh
Electronic Energy	-910.26878747	Eh
One Electron Energy	-1485.15847198	Eh
Two Electron Energy	574.88968451	Eh
Potential Energy	-1064.67453320	Eh
Kinetic Energy	530.67090395	Eh
Virial Ratio	2.00628021

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.55498	0.05593	0.61092
y	0.80163	0.01075	0.81239
z	-0.40542	0.00113	-0.40429
μ [Debye]			2.78051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00362924	Eh
Dispersion correction	-0.007128	Eh
Final Single Point Energy	-533.95519847	Eh
CPCM Dielectric	-0.06619662	Eh
Nuclear Repulsion	376.26515822	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF114_orca
O	0.180491	0.997089	-0.257756
H	0.266275	1.496960	0.585808
H	-0.775156	0.893050	-0.443131
H	-0.656771	-2.220526	-1.583290
O	-2.370981	0.273285	-1.046019
H	-2.649541	0.898571	-1.721915
O	0.405606	-1.506159	0.898038
H	0.376542	-0.646664	0.425426
H	-1.950427	-0.458184	-1.545543
H	-0.513570	-1.792531	0.915093
O	-0.927703	-1.705305	-2.350191
H	-0.154029	-1.130868	-2.530860
O	1.210500	0.042938	-2.635590
H	0.947774	0.668645	-3.317632
H	0.984633	0.488652	-1.797485
O	0.841537	-0.308303	3.342456
H	0.687610	-0.813635	2.515035
H	1.791327	-0.369445	3.485653
O	0.514707	2.155202	2.184748
H	1.399599	2.531435	2.145531
H	0.633011	1.305734	2.666105

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	0.984292
O1	H3	0.979004
H4	O11	0.962805
O5	H6	0.961984
O5	H9	0.980529
O7	H8	0.981294
O7	H10	0.962904
O11	H12	0.980403
O13	H15	0.975755
O13	H14	0.962141
O16	H17	0.981672
O16	H18	0.962468
O19	H21	0.983512
O19	H20	0.962353

Solvation input


CPCM Dielectric	-0.06650959Eh
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	-534.00354386	Eh
Nuclear Repulsion	375.91448286	Eh
Electronic Energy	-909.91802672	Eh
One Electron Energy	-1484.45340098	Eh
Two Electron Energy	574.53537426	Eh
Potential Energy	-1064.67304131	Eh
Kinetic Energy	530.66949745	Eh
Virial Ratio	2.00628272

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.56514	0.05805	0.62319
y	0.79382	0.01036	0.80418
z	-0.39336	0.00488	-0.38848
μ [Debye]			2.76810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00354386	Eh
Dispersion correction	-0.00711624	Eh
Final Single Point Energy	-533.95522132	Eh
CPCM Dielectric	-0.06650959	Eh
Nuclear Repulsion	375.91448286	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF114_orca
O	0.190272	0.976125	-0.254141
H	0.274550	1.477068	0.588657
H	-0.764618	0.878718	-0.441050
H	-0.695479	-2.215756	-1.585058
O	-2.387081	0.323823	-1.111301
H	-2.567331	0.973439	-1.815225
O	0.515038	-1.520698	0.927099
H	0.430471	-0.673149	0.438343
H	-1.973401	-0.434935	-1.575724
H	-0.381419	-1.882812	0.917636
O	-0.961669	-1.715274	-2.363342
H	-0.190676	-1.138300	-2.547579
O	1.150477	0.054506	-2.673452
H	0.842524	0.681127	-3.337297
H	0.950387	0.485202	-1.819679
O	0.805889	-0.290125	3.396931
H	0.728728	-0.809889	2.563949
H	1.745073	-0.331890	3.619068
O	0.513302	2.148576	2.181989
H	1.403904	2.505133	2.139450
H	0.612421	1.308968	2.685413

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	0.984050
O1	H3	0.977874
H4	O11	0.962842
O5	H6	0.974679
O5	H9	0.981088
O7	H8	0.982025
O7	H10	0.966877
O11	H12	0.980445
O13	H15	0.976966
O13	H14	0.963421
O16	H17	0.984869
O16	H18	0.966000
O19	H21	0.983973
O19	H20	0.960268

Solvation input


CPCM Dielectric	-0.06845016Eh
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	-534.00275997	Eh
Nuclear Repulsion	373.82865253	Eh
Electronic Energy	-907.83141250	Eh
One Electron Energy	-1480.28328281	Eh
Two Electron Energy	572.45187030	Eh
Potential Energy	-1064.62282527	Eh
Kinetic Energy	530.62006530	Eh
Virial Ratio	2.00637498

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.63482	0.07107	0.70589
y	0.72337	0.00854	0.73191
z	-0.31352	0.02270	-0.29082
μ [Debye]			2.68824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00275997	Eh
Dispersion correction	-0.00705168	Eh
Final Single Point Energy	-533.95493249	Eh
CPCM Dielectric	-0.06845016	Eh
Nuclear Repulsion	373.82865253	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF114_orca
O	0.185787	0.985853	-0.254794
H	0.271116	1.486979	0.587963
H	-0.769525	0.886313	-0.442133
H	-0.675340	-2.217035	-1.581402
O	-2.375154	0.299470	-1.078168
H	-2.612037	0.932534	-1.767286
O	0.459259	-1.513056	0.910965
H	0.402018	-0.659050	0.431071
H	-1.959983	-0.446101	-1.561150
H	-0.448307	-1.836130	0.916074
O	-0.944111	-1.710265	-2.354632
H	-0.171602	-1.135174	-2.538384
O	1.180528	0.048745	-2.654669
H	0.894542	0.675071	-3.326936
H	0.968637	0.486477	-1.808380
O	0.823490	-0.299745	3.367707
H	0.706012	-0.811610	2.538006
H	1.767587	-0.352103	3.548210
O	0.514355	2.152488	2.183484
H	1.402266	2.518432	2.143368
H	0.621864	1.307807	2.675667

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	0.984199
O1	H3	0.978583
H4	O11	0.962776
O5	H6	0.965281
O5	H9	0.980569
O7	H8	0.981275
O7	H10	0.963369
O11	H12	0.980441
O13	H15	0.976070
O13	H14	0.962297
O16	H17	0.981942
O16	H18	0.962622
O19	H21	0.983508
O19	H20	0.961203

Solvation input


CPCM Dielectric	-0.06732165Eh
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	-534.00329638	Eh
Nuclear Repulsion	375.06322004	Eh
Electronic Energy	-909.06651642	Eh
One Electron Energy	-1482.74962028	Eh
Two Electron Energy	573.68310386	Eh
Potential Energy	-1064.67223965	Eh
Kinetic Energy	530.66894327	Eh
Virial Ratio	2.00628330

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.59009	0.06376	0.65385
y	0.75698	0.01091	0.76789
z	-0.35384	0.01155	-0.34229
μ [Debye]			2.70715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00329638	Eh
Dispersion correction	-0.00708898	Eh
Final Single Point Energy	-533.95519661	Eh
CPCM Dielectric	-0.06732165	Eh
Nuclear Repulsion	375.06322004	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF114_orca
O	0.184822	0.985407	-0.253599
H	0.270072	1.488002	0.588412
H	-0.770468	0.885357	-0.441654
H	-0.672127	-2.214705	-1.575483
O	-2.371400	0.296526	-1.075710
H	-2.612192	0.929748	-1.761176
O	0.454716	-1.511621	0.907030
H	0.397670	-0.655857	0.429965
H	-1.958441	-0.447053	-1.563336
H	-0.453177	-1.832493	0.915723
O	-0.941856	-1.710757	-2.350281
H	-0.169821	-1.135654	-2.536254
O	1.182522	0.048862	-2.653487
H	0.895390	0.674918	-3.325429
H	0.970686	0.486467	-1.807406
O	0.823135	-0.301695	3.362324
H	0.703336	-0.811878	2.532411
H	1.767305	-0.355304	3.541300
O	0.515039	2.153588	2.183634
H	1.403214	2.520243	2.144062
H	0.622982	1.307800	2.673527

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	0.984303
O1	H3	0.978751
H4	O11	0.962824
O5	H6	0.963750
O5	H9	0.980420
O7	H8	0.981416
O7	H10	0.962966
O11	H12	0.980493
O13	H15	0.975821
O13	H14	0.962235
O16	H17	0.981526
O16	H18	0.962478
O19	H21	0.983364
O19	H20	0.961695

Solvation input


CPCM Dielectric	-0.06719167Eh
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	-534.00341276	Eh
Nuclear Repulsion	375.33194889	Eh
Electronic Energy	-909.33536164	Eh
One Electron Energy	-1483.27648399	Eh
Two Electron Energy	573.94112235	Eh
Potential Energy	-1064.66873446	Eh
Kinetic Energy	530.66532171	Eh
Virial Ratio	2.00629039

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.58304	0.06201	0.64506
y	0.76491	0.01154	0.77646
z	-0.35389	0.00908	-0.34481
μ [Debye]			2.71137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00341276	Eh
Dispersion correction	-0.00709841	Eh
Final Single Point Energy	-533.95522229	Eh
CPCM Dielectric	-0.06719167	Eh
Nuclear Repulsion	375.33194889	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF114_orca
O	0.183279	0.981116	-0.250607
H	0.268559	1.486883	0.589656
H	-0.772053	0.883832	-0.441877
H	-0.670327	-2.211023	-1.565568
O	-2.366481	0.299516	-1.076953
H	-2.604078	0.929742	-1.763816
O	0.456657	-1.511277	0.903515
H	0.397941	-0.653699	0.429515
H	-1.955788	-0.447181	-1.562521
H	-0.450125	-1.833556	0.913159
O	-0.941028	-1.712017	-2.343276
H	-0.169865	-1.136695	-2.532249
O	1.179896	0.050546	-2.654971
H	0.888000	0.676231	-3.324943
H	0.970046	0.487053	-1.808233
O	0.819514	-0.303421	3.357438
H	0.700849	-0.812510	2.527321
H	1.762725	-0.357474	3.538650
O	0.515957	2.154628	2.183433
H	1.404859	2.520817	2.144252
H	0.622877	1.308381	2.672652

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	0.984436
O1	H3	0.979136
H4	O11	0.962869
O5	H6	0.961986
O5	H9	0.980817
O7	H8	0.981613
O7	H10	0.962398
O11	H12	0.980509
O13	H15	0.975469
O13	H14	0.962054
O16	H17	0.980993
O16	H18	0.961981
O19	H21	0.983311
O19	H20	0.962173

Solvation input


CPCM Dielectric	-0.06717523Eh
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	-534.00355464	Eh
Nuclear Repulsion	375.64318310	Eh
Electronic Energy	-909.64673773	Eh
One Electron Energy	-1483.89353090	Eh
Two Electron Energy	574.24679316	Eh
Potential Energy	-1064.67809981	Eh
Kinetic Energy	530.67454517	Eh
Virial Ratio	2.00627317

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.58101	0.05941	0.64043
y	0.76795	0.01312	0.78108
z	-0.35056	0.00354	-0.34702
μ [Debye]			2.71467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00355464	Eh
Dispersion correction	-0.00711053	Eh
Final Single Point Energy	-533.95524136	Eh
CPCM Dielectric	-0.06717523	Eh
Nuclear Repulsion	375.6431831	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF114_orca
O	0.183279	0.981116	-0.250607
H	0.268559	1.486883	0.589656
H	-0.772053	0.883832	-0.441877
H	-0.670327	-2.211023	-1.565568
O	-2.366481	0.299516	-1.076953
H	-2.604078	0.929742	-1.763816
O	0.456657	-1.511277	0.903515
H	0.397941	-0.653699	0.429515
H	-1.955788	-0.447181	-1.562521
H	-0.450125	-1.833556	0.913159
O	-0.941028	-1.712017	-2.343276
H	-0.169865	-1.136695	-2.532249
O	1.179896	0.050546	-2.654971
H	0.888000	0.676231	-3.324943
H	0.970046	0.487053	-1.808233
O	0.819514	-0.303421	3.357438
H	0.700849	-0.812510	2.527321
H	1.762725	-0.357474	3.538650
O	0.515957	2.154628	2.183433
H	1.404859	2.520817	2.144252
H	0.622877	1.308381	2.672652

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	0.984436
O1	H3	0.979136
H4	O11	0.962869
O5	H6	0.961986
O5	H9	0.980817
O7	H8	0.981613
O7	H10	0.962398
O11	H12	0.980509
O13	H15	0.975469
O13	H14	0.962054
O16	H17	0.980993
O16	H18	0.961981
O19	H21	0.983311
O19	H20	0.962173

Solvation input


CPCM Dielectric	-0.06717559Eh
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	-534.00352777	Eh
Nuclear Repulsion	375.64318310	Eh
Electronic Energy	-909.64671087	Eh
One Electron Energy	-1483.89208495	Eh
Two Electron Energy	574.24537408	Eh
Potential Energy	-1064.67641079	Eh
Kinetic Energy	530.67288302	Eh
Virial Ratio	2.00627627

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.58101	0.05921	0.64023
y	0.76795	0.01312	0.78107
z	-0.35056	0.00331	-0.34724
μ [Debye]			2.71454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00352777	Eh
Dispersion correction	-0.00711053	Eh
Final Single Point Energy	-533.95521449	Eh
CPCM Dielectric	-0.06717559	Eh
Nuclear Repulsion	375.6431831	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/water CONF114_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496011
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14O7
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