/7H2O/7H2O-solo/water CONF100

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF100_orca
O	-1.237473	1.922888	-0.478448
H	-0.388470	1.863776	0.026721
H	-1.913342	2.050055	0.195859
H	1.919547	1.161696	-2.113361
O	-2.190423	-0.963466	1.604091
H	-2.098450	-0.944120	0.633574
O	-1.552032	-0.651631	-1.081815
H	-2.141248	-0.765867	-1.833921
H	-2.425570	-0.058334	1.830966
H	-1.457140	0.326809	-0.947908
O	2.423261	0.695373	-1.439464
H	1.966082	-0.166612	-1.350746
O	0.994157	-1.593612	-0.952122
H	0.065038	-1.312953	-1.101251
H	1.111495	-2.398692	-1.465673
O	0.603512	-0.927512	1.893044
H	0.846971	-1.334744	1.048622
H	-0.374037	-0.949692	1.885026
O	1.085536	1.625361	0.841081
H	1.638940	1.374666	0.074791
H	0.915521	0.772953	1.292334

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	0.989695
O1	H3	0.963151
H4	O11	0.961937
O5	H9	0.962305
O5	H6	0.975057
O7	H8	0.962231
O7	H10	0.992109
O11	H12	0.979746
O13	H14	0.981973
O13	H15	0.962111
O16	H17	0.968586
O16	H18	0.977833
O19	H21	0.979354
O19	H20	0.977908

Solvation input


CPCM Dielectric	-0.07177119Eh
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	-534.00988534	Eh
Nuclear Repulsion	394.97669165	Eh
Electronic Energy	-928.98657698	Eh
One Electron Energy	-1522.37943694	Eh
Two Electron Energy	593.39285995	Eh
Potential Energy	-1064.67668645	Eh
Kinetic Energy	530.66680111	Eh
Virial Ratio	2.00629978

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.15393	-0.23039	-2.38432
y	-0.49597	-0.18366	-0.67963
z	-2.16223	-0.30077	-2.46299
μ [Debye]			8.88292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00988534	Eh
Dispersion correction	-0.00773763	Eh
Final Single Point Energy	-533.95863272	Eh
CPCM Dielectric	-0.07177119	Eh
Nuclear Repulsion	394.97669165	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF100_orca
O	-1.240746	1.925547	-0.475883
H	-0.390286	1.864338	0.026910
H	-1.914493	2.043086	0.201714
H	1.924694	1.158942	-2.116407
O	-2.191023	-0.961935	1.606457
H	-2.099821	-0.948150	0.634594
O	-1.551558	-0.650491	-1.082265
H	-2.139287	-0.764020	-1.835760
H	-2.424016	-0.054921	1.828514
H	-1.455789	0.327873	-0.948127
O	2.424403	0.693775	-1.438648
H	1.965779	-0.167399	-1.350298
O	0.993955	-1.593506	-0.951500
H	0.065530	-1.311418	-1.102900
H	1.111514	-2.398539	-1.464868
O	0.603205	-0.925252	1.891708
H	0.846548	-1.335811	1.048609
H	-0.374093	-0.951269	1.885306
O	1.085159	1.626396	0.839910
H	1.637696	1.374751	0.073096
H	0.914508	0.774339	1.291234

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	0.989863
O1	H3	0.962750
H4	O11	0.962001
O5	H9	0.962429
O5	H6	0.976230
O7	H8	0.962325
O7	H10	0.992150
O11	H12	0.979675
O13	H14	0.982074
O13	H15	0.962000
O16	H17	0.968809
O16	H18	0.977665
O19	H21	0.979192
O19	H20	0.978073

Solvation input


CPCM Dielectric	-0.07189188Eh
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	-534.00982127	Eh
Nuclear Repulsion	394.94424695	Eh
Electronic Energy	-928.95406822	Eh
One Electron Energy	-1522.31162943	Eh
Two Electron Energy	593.35756121	Eh
Potential Energy	-1064.67303078	Eh
Kinetic Energy	530.66320951	Eh
Virial Ratio	2.00630647

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.14608	-0.23035	-2.37643
y	-0.51379	-0.18593	-0.69972
z	-2.17075	-0.30078	-2.47153
μ [Debye]			8.89465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00982127	Eh
Dispersion correction	-0.00773775	Eh
Final Single Point Energy	-533.95856741	Eh
CPCM Dielectric	-0.07189188	Eh
Nuclear Repulsion	394.94424695	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF100_orca
O	-1.242189	1.924683	-0.473478
H	-0.393117	1.863216	0.031566
H	-1.916591	2.044602	0.202752
H	1.924859	1.157115	-2.116118
O	-2.190506	-0.962315	1.606211
H	-2.101302	-0.944212	0.633856
O	-1.550101	-0.650824	-1.084292
H	-2.137740	-0.764428	-1.837894
H	-2.425476	-0.056624	1.832068
H	-1.457946	0.327395	-0.947746
O	2.426630	0.692371	-1.439620
H	1.968827	-0.169146	-1.350098
O	0.994967	-1.592875	-0.952315
H	0.065837	-1.312054	-1.102099
H	1.112393	-2.398462	-1.464726
O	0.603511	-0.926779	1.892168
H	0.845085	-1.333405	1.046525
H	-0.373847	-0.945914	1.884220
O	1.085261	1.625807	0.838855
H	1.637607	1.374704	0.071528
H	0.915718	0.773477	1.290026

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	0.989834
O1	H3	0.962541
H4	O11	0.961983
O5	H9	0.962548
O5	H6	0.976606
O7	H8	0.962362
O7	H10	0.991993
O11	H12	0.979699
O13	H14	0.982129
O13	H15	0.961938
O16	H17	0.968925
O16	H18	0.977578
O19	H21	0.979166
O19	H20	0.978228

Solvation input


CPCM Dielectric	-0.07200829Eh
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	-534.00986001	Eh
Nuclear Repulsion	394.91202543	Eh
Electronic Energy	-928.92188544	Eh
One Electron Energy	-1522.24429232	Eh
Two Electron Energy	593.32240688	Eh
Potential Energy	-1064.67299274	Eh
Kinetic Energy	530.66313274	Eh
Virial Ratio	2.00630669

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.15651	-0.23159	-2.38810
y	-0.50264	-0.18548	-0.68812
z	-2.16513	-0.30037	-2.46550
μ [Debye]			8.89820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00986001	Eh
Dispersion correction	-0.0077371	Eh
Final Single Point Energy	-533.95861517	Eh
CPCM Dielectric	-0.07200829	Eh
Nuclear Repulsion	394.91202543	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF100_orca
O	-1.244923	1.924025	-0.471355
H	-0.393640	1.865238	0.030269
H	-1.916951	2.043306	0.207558
H	1.927304	1.156265	-2.116315
O	-2.191794	-0.961453	1.606594
H	-2.100617	-0.944393	0.634715
O	-1.550061	-0.651135	-1.084464
H	-2.137489	-0.764275	-1.838281
H	-2.424887	-0.054934	1.831004
H	-1.456959	0.326909	-0.948312
O	2.427937	0.691045	-1.439317
H	1.969323	-0.170181	-1.350460
O	0.994936	-1.592949	-0.951931
H	0.066043	-1.311525	-1.102302
H	1.112566	-2.398041	-1.465117
O	0.602710	-0.924572	1.890942
H	0.845979	-1.333177	1.046736
H	-0.374551	-0.949333	1.883741
O	1.084584	1.626485	0.837339
H	1.638100	1.374396	0.071206
H	0.914275	0.774628	1.289139

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	0.989831
O1	H3	0.962690
H4	O11	0.961972
O5	H9	0.962533
O5	H6	0.976296
O7	H8	0.962347
O7	H10	0.991855
O11	H12	0.979761
O13	H14	0.982168
O13	H15	0.961961
O16	H17	0.968928
O16	H18	0.977601
O19	H21	0.979178
O19	H20	0.978207

Solvation input


CPCM Dielectric	-0.07187026Eh
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	-534.00989839	Eh
Nuclear Repulsion	394.92402207	Eh
Electronic Energy	-928.93392046	Eh
One Electron Energy	-1522.27159972	Eh
Two Electron Energy	593.33767927	Eh
Potential Energy	-1064.67410970	Eh
Kinetic Energy	530.66421131	Eh
Virial Ratio	2.00630472

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.14606	-0.23154	-2.37760
y	-0.50608	-0.18655	-0.69264
z	-2.16583	-0.29950	-2.46533
μ [Debye]			8.88198

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00989839	Eh
Dispersion correction	-0.00773726	Eh
Final Single Point Energy	-533.95864776	Eh
CPCM Dielectric	-0.07187026	Eh
Nuclear Repulsion	394.92402207	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF100_orca
O	-1.248342	1.926101	-0.466905
H	-0.396724	1.864413	0.033802
H	-1.920472	2.036412	0.213771
H	1.934189	1.152221	-2.120045
O	-2.191225	-0.959202	1.607777
H	-2.102208	-0.947525	0.635846
O	-1.549549	-0.650167	-1.084766
H	-2.135242	-0.763218	-1.839952
H	-2.425195	-0.051763	1.827418
H	-1.457201	0.327830	-0.948118
O	2.430214	0.689092	-1.438167
H	1.970543	-0.171691	-1.349433
O	0.994861	-1.592503	-0.951484
H	0.066765	-1.309450	-1.104255
H	1.112539	-2.398022	-1.464053
O	0.603481	-0.924051	1.889283
H	0.843906	-1.334047	1.044963
H	-0.373904	-0.945894	1.883983
O	1.084417	1.627144	0.836169
H	1.635524	1.375921	0.068100
H	0.915517	0.774723	1.287437

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	0.989831
O1	H3	0.962937
H4	O11	0.962022
O5	H9	0.962512
O5	H6	0.976069
O7	H8	0.962353
O7	H10	0.991806
O11	H12	0.979856
O13	H14	0.982253
O13	H15	0.961996
O16	H17	0.968905
O16	H18	0.977643
O19	H21	0.979179
O19	H20	0.978142

Solvation input


CPCM Dielectric	-0.07209215Eh
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	-534.00985596	Eh
Nuclear Repulsion	394.92295725	Eh
Electronic Energy	-928.93281321	Eh
One Electron Energy	-1522.26713473	Eh
Two Electron Energy	593.33432152	Eh
Potential Energy	-1064.67271869	Eh
Kinetic Energy	530.66286273	Eh
Virial Ratio	2.00630719

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.14722	-0.23230	-2.37952
y	-0.51849	-0.18878	-0.70727
z	-2.17608	-0.29906	-2.47515
μ [Debye]			8.91033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00985596	Eh
Dispersion correction	-0.00773829	Eh
Final Single Point Energy	-533.95859345	Eh
CPCM Dielectric	-0.07209215	Eh
Nuclear Repulsion	394.92295725	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF100_orca
O	-1.248686	1.925487	-0.466875
H	-0.396401	1.864445	0.032807
H	-1.919972	2.037407	0.214107
H	1.932248	1.152928	-2.118679
O	-2.192203	-0.959715	1.606979
H	-2.103106	-0.944910	0.635040
O	-1.549227	-0.650478	-1.085675
H	-2.135104	-0.763369	-1.840733
H	-2.424106	-0.052511	1.829814
H	-1.458723	0.327475	-0.947317
O	2.431027	0.689019	-1.439451
H	1.971439	-0.171666	-1.349489
O	0.995314	-1.592151	-0.951935
H	0.066435	-1.310778	-1.102863
H	1.112993	-2.398123	-1.463756
O	0.602939	-0.923524	1.889492
H	0.845541	-1.332230	1.045118
H	-0.374333	-0.947523	1.882784
O	1.084651	1.627038	0.835344
H	1.637261	1.373974	0.068958
H	0.913904	0.775532	1.287705

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	0.989847
O1	H3	0.962750
H4	O11	0.961947
O5	H9	0.962525
O5	H6	0.976126
O7	H8	0.962345
O7	H10	0.991830
O11	H12	0.979843
O13	H14	0.982225
O13	H15	0.961977
O16	H17	0.968950
O16	H18	0.977590
O19	H21	0.979208
O19	H20	0.978145

Solvation input


CPCM Dielectric	-0.07203600Eh
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	-534.00989811	Eh
Nuclear Repulsion	394.90241445	Eh
Electronic Energy	-928.91231257	Eh
One Electron Energy	-1522.22316622	Eh
Two Electron Energy	593.31085365	Eh
Potential Energy	-1064.67351839	Eh
Kinetic Energy	530.66362028	Eh
Virial Ratio	2.00630584

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.14712	-0.23255	-2.37967
y	-0.51665	-0.18865	-0.70529
z	-2.16602	-0.29797	-2.46399
μ [Debye]			8.88959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00989811	Eh
Dispersion correction	-0.00773786	Eh
Final Single Point Energy	-533.95864721	Eh
CPCM Dielectric	-0.072036	Eh
Nuclear Repulsion	394.90241445	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF100_orca
O	-1.250818	1.924683	-0.464747
H	-0.397165	1.865643	0.032843
H	-1.920692	2.035455	0.217719
H	1.935585	1.151602	-2.119932
O	-2.192390	-0.958877	1.607506
H	-2.102777	-0.945063	0.635622
O	-1.549280	-0.650859	-1.086330
H	-2.134671	-0.763117	-1.841852
H	-2.424932	-0.051533	1.829159
H	-1.458465	0.326902	-0.947510
O	2.431830	0.688142	-1.438512
H	1.971781	-0.172409	-1.349538
O	0.995235	-1.592343	-0.951648
H	0.066671	-1.310242	-1.103282
H	1.112978	-2.397881	-1.464111
O	0.603020	-0.923440	1.889041
H	0.844672	-1.331977	1.044281
H	-0.374276	-0.945918	1.882784
O	1.083875	1.627103	0.834804
H	1.636793	1.375376	0.068198
H	0.914922	0.775074	1.286876

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	0.989851
O1	H3	0.962685
H4	O11	0.961971
O5	H9	0.962538
O5	H6	0.976104
O7	H8	0.962340
O7	H10	0.991733
O11	H12	0.979852
O13	H14	0.982245
O13	H15	0.961963
O16	H17	0.968978
O16	H18	0.977574
O19	H21	0.979218
O19	H20	0.978146

Solvation input


CPCM Dielectric	-0.07200760Eh
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	-534.00988791	Eh
Nuclear Repulsion	394.90520429	Eh
Electronic Energy	-928.91509220	Eh
One Electron Energy	-1522.23049708	Eh
Two Electron Energy	593.31540488	Eh
Potential Energy	-1064.67350668	Eh
Kinetic Energy	530.66361877	Eh
Virial Ratio	2.00630582

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.14127	-0.23231	-2.37358
y	-0.51349	-0.18886	-0.70235
z	-2.17160	-0.29809	-2.46969
μ [Debye]			8.88777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00988791	Eh
Dispersion correction	-0.00773781	Eh
Final Single Point Energy	-533.95863389	Eh
CPCM Dielectric	-0.0720076	Eh
Nuclear Repulsion	394.90520429	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF100_orca
O	-1.254102	1.925180	-0.459754
H	-0.400194	1.864834	0.037099
H	-1.923896	2.029279	0.223976
H	1.940577	1.148538	-2.122115
O	-2.193171	-0.956825	1.608135
H	-2.104376	-0.945766	0.636299
O	-1.548832	-0.650307	-1.087622
H	-2.132557	-0.762458	-1.844459
H	-2.424193	-0.048501	1.827424
H	-1.459536	0.327316	-0.947666
O	2.435020	0.686131	-1.438682
H	1.974075	-0.173909	-1.348768
O	0.995243	-1.591740	-0.951394
H	0.067061	-1.308872	-1.104264
H	1.112850	-2.397925	-1.462895
O	0.603010	-0.920998	1.887074
H	0.844317	-1.331484	1.043120
H	-0.374210	-0.945829	1.882478
O	1.084567	1.628161	0.832601
H	1.635967	1.374822	0.065489
H	0.914280	0.776669	1.285286

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	0.989779
O1	H3	0.962781
H4	O11	0.961964
O5	H9	0.962555
O5	H6	0.975947
O7	H8	0.962349
O7	H10	0.991619
O11	H12	0.979910
O13	H14	0.982296
O13	H15	0.961977
O16	H17	0.969013
O16	H18	0.977546
O19	H21	0.979265
O19	H20	0.978102

Solvation input


CPCM Dielectric	-0.07213201Eh
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	-534.00989155	Eh
Nuclear Repulsion	394.89795578	Eh
Electronic Energy	-928.90784732	Eh
One Electron Energy	-1522.21381643	Eh
Two Electron Energy	593.30596910	Eh
Potential Energy	-1064.67327253	Eh
Kinetic Energy	530.66338098	Eh
Virial Ratio	2.00630628

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.14192	-0.23280	-2.37472
y	-0.52646	-0.19090	-0.71735
z	-2.17222	-0.29701	-2.46923
μ [Debye]			8.89665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00989155	Eh
Dispersion correction	-0.00773847	Eh
Final Single Point Energy	-533.95863362	Eh
CPCM Dielectric	-0.07213201	Eh
Nuclear Repulsion	394.89795578	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF100_orca
O	-1.253641	1.924847	-0.461064
H	-0.398863	1.864450	0.034422
H	-1.922378	2.030484	0.223503
H	1.939153	1.149982	-2.121014
O	-2.193030	-0.957260	1.607705
H	-2.104701	-0.945763	0.635892
O	-1.549232	-0.650547	-1.087227
H	-2.133681	-0.762651	-1.843498
H	-2.424333	-0.049196	1.827622
H	-1.458934	0.327136	-0.947824
O	2.434316	0.686811	-1.438645
H	1.973407	-0.173258	-1.349194
O	0.995150	-1.591763	-0.951537
H	0.066625	-1.309760	-1.103776
H	1.112999	-2.398020	-1.462896
O	0.603036	-0.922011	1.887908
H	0.844748	-1.331090	1.043433
H	-0.374218	-0.945026	1.881984
O	1.084162	1.627745	0.833139
H	1.636784	1.375107	0.066675
H	0.914530	0.776100	1.285758

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	0.989848
O1	H3	0.962809
H4	O11	0.961947
O5	H9	0.962520
O5	H6	0.975887
O7	H8	0.962338
O7	H10	0.991691
O11	H12	0.979876
O13	H14	0.982273
O13	H15	0.961991
O16	H17	0.968973
O16	H18	0.977543
O19	H21	0.979254
O19	H20	0.978102

Solvation input


CPCM Dielectric	-0.07208680Eh
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	-534.00989055	Eh
Nuclear Repulsion	394.89713672	Eh
Electronic Energy	-928.90702727	Eh
One Electron Energy	-1522.21109124	Eh
Two Electron Energy	593.30406397	Eh
Potential Energy	-1064.67335800	Eh
Kinetic Energy	530.66346745	Eh
Virial Ratio	2.00630611

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.13949	-0.23266	-2.37215
y	-0.52202	-0.19020	-0.71222
z	-2.17202	-0.29691	-2.46893
μ [Debye]			8.88901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00989055	Eh
Dispersion correction	-0.00773857	Eh
Final Single Point Energy	-533.95863639	Eh
CPCM Dielectric	-0.0720868	Eh
Nuclear Repulsion	394.89713672	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF100_orca
O	-1.253641	1.924847	-0.461064
H	-0.398863	1.864450	0.034422
H	-1.922378	2.030484	0.223503
H	1.939153	1.149982	-2.121014
O	-2.193030	-0.957260	1.607705
H	-2.104701	-0.945763	0.635892
O	-1.549232	-0.650547	-1.087227
H	-2.133681	-0.762651	-1.843498
H	-2.424333	-0.049196	1.827622
H	-1.458934	0.327136	-0.947824
O	2.434316	0.686811	-1.438645
H	1.973407	-0.173258	-1.349194
O	0.995150	-1.591763	-0.951537
H	0.066625	-1.309760	-1.103776
H	1.112999	-2.398020	-1.462896
O	0.603036	-0.922011	1.887908
H	0.844748	-1.331090	1.043433
H	-0.374218	-0.945026	1.881984
O	1.084162	1.627745	0.833139
H	1.636784	1.375107	0.066675
H	0.914530	0.776100	1.285758

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	0.989848
O1	H3	0.962809
H4	O11	0.961947
O5	H9	0.962520
O5	H6	0.975887
O7	H8	0.962338
O7	H10	0.991691
O11	H12	0.979876
O13	H14	0.982273
O13	H15	0.961991
O16	H17	0.968973
O16	H18	0.977543
O19	H21	0.979254
O19	H20	0.978102

Solvation input


CPCM Dielectric	-0.07208677Eh
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	-534.00989340	Eh
Nuclear Repulsion	394.89713672	Eh
Electronic Energy	-928.90703012	Eh
One Electron Energy	-1522.21111954	Eh
Two Electron Energy	593.30408942	Eh
Potential Energy	-1064.67337541	Eh
Kinetic Energy	530.66348202	Eh
Virial Ratio	2.00630609

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.13949	-0.23269	-2.37218
y	-0.52202	-0.19017	-0.71219
z	-2.17202	-0.29689	-2.46891
μ [Debye]			8.88901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0098934	Eh
Dispersion correction	-0.00773857	Eh
Final Single Point Energy	-533.95863923	Eh
CPCM Dielectric	-0.07208677	Eh
Nuclear Repulsion	394.89713672	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/water CONF100_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495991
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