/7H2O/7H2O-solo/gas CONF7

Title:	/7H2O/7H2O-solo/gas CONF7_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496311
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 )

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF7_orca
O	-0.426810	0.043959	-1.415166
H	-0.244977	0.787917	-0.809732
H	-0.256915	-0.735906	-0.852728
H	1.898785	-0.743787	0.869334
O	-1.615118	-0.134172	1.894161
H	-1.087164	0.669797	1.789767
O	-3.125336	0.018294	-0.476690
H	-3.590520	0.826249	-0.700229
H	-2.298755	-0.068801	1.201682
H	-2.322105	0.016204	-1.023853
O	2.403309	0.064783	0.704746
H	2.587263	0.045330	-0.253081
O	0.093632	-1.759990	0.688292
H	-0.129416	-2.686958	0.787238
H	-0.548748	-1.253215	1.251506
O	2.344125	0.052536	-2.103635
H	2.596273	-0.730193	-2.594976
H	1.372660	0.075782	-2.122867
O	0.330816	1.714990	0.725762
H	1.171052	1.191702	0.811931
H	0.583499	2.639713	0.737264

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	0.976262
O1	H3	0.976417
H4	O11	0.967171
O5	H9	0.975274
O5	H6	0.967471
O7	H8	0.958727
O7	H10	0.971891
O11	H12	0.975526
O13	H14	0.958546
O13	H15	0.993319
O16	H17	0.957945
O16	H18	0.971933
O19	H21	0.958694
O19	H20	0.993606

Total SCF energy

	Value	Units
Total Energy	-533.96856061	Eh
Nuclear Repulsion	394.55430217	Eh
Electronic Energy	-928.52286278	Eh
One Electron Energy	-1522.01363700	Eh
Two Electron Energy	593.49077422	Eh
Potential Energy	-1064.70280625	Eh
Kinetic Energy	530.73424564	Eh
Virial Ratio	2.00609404

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.23165	0.03458	-0.19707
y	0.02750	-0.00147	0.02603
z	-0.78549	0.09520	-0.69029
μ [Debye]			1.82587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96856061	Eh
Dispersion correction	-0.00776467	Eh
Final Single Point Energy	-533.91538205	Eh
Nuclear Repulsion	394.55430217	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF7_orca
O	-0.427246	0.044263	-1.415874
H	-0.243072	0.787716	-0.810849
H	-0.259675	-0.735597	-0.852989
H	1.902301	-0.741886	0.872233
O	-1.614161	-0.135996	1.894091
H	-1.087402	0.669031	1.791409
O	-3.122891	0.019591	-0.476727
H	-3.584578	0.828998	-0.698213
H	-2.298453	-0.069877	1.202565
H	-2.321359	0.013937	-1.026519
O	2.402783	0.068488	0.703513
H	2.587859	0.044333	-0.253868
O	0.093687	-1.759838	0.687760
H	-0.129587	-2.686953	0.782663
H	-0.549452	-1.254287	1.251263
O	2.341036	0.053995	-2.104241
H	2.594173	-0.733419	-2.587879
H	1.369514	0.075580	-2.123755
O	0.330138	1.715300	0.724546
H	1.169308	1.191150	0.815204
H	0.582573	2.639737	0.734435

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	0.976062
O1	H3	0.976269
H4	O11	0.967292
O5	H9	0.975108
O5	H6	0.967516
O7	H8	0.957784
O7	H10	0.971986
O11	H12	0.975405
O13	H14	0.958332
O13	H15	0.993351
O16	H17	0.958126
O16	H18	0.971958
O19	H21	0.958334
O19	H20	0.993558

Total SCF energy

	Value	Units
Total Energy	-533.96855569	Eh
Nuclear Repulsion	394.65304928	Eh
Electronic Energy	-928.62160497	Eh
One Electron Energy	-1522.21519855	Eh
Two Electron Energy	593.59359358	Eh
Potential Energy	-1064.70758397	Eh
Kinetic Energy	530.73902828	Eh
Virial Ratio	2.00608496

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.22852	0.03440	-0.19412
y	0.01403	0.00300	0.01703
z	-0.77446	0.09427	-0.68019
μ [Debye]			1.79845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96855569	Eh
Dispersion correction	-0.00776656	Eh
Final Single Point Energy	-533.91537789	Eh
Nuclear Repulsion	394.65304928	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF7_orca
O	-0.426984	0.044475	-1.416246
H	-0.243456	0.787500	-0.810543
H	-0.258962	-0.735318	-0.853591
H	1.904481	-0.740314	0.873258
O	-1.613760	-0.138846	1.894087
H	-1.087600	0.666790	1.793141
O	-3.121268	0.020318	-0.478259
H	-3.578263	0.833157	-0.694777
H	-2.297127	-0.072425	1.201807
H	-2.318678	0.014817	-1.026596
O	2.403465	0.070941	0.704698
H	2.585905	0.049053	-0.253231
O	0.093157	-1.760718	0.686309
H	-0.131678	-2.687655	0.777733
H	-0.548863	-1.254991	1.251159
O	2.338831	0.053145	-2.104034
H	2.590057	-0.739425	-2.580469
H	1.367182	0.075912	-2.122688
O	0.329525	1.714512	0.726441
H	1.171376	1.193532	0.810086
H	0.578060	2.639862	0.730560

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	0.976035
O1	H3	0.976160
H4	O11	0.967229
O5	H9	0.975015
O5	H6	0.967514
O7	H8	0.957304
O7	H10	0.972036
O11	H12	0.975393
O13	H14	0.958186
O13	H15	0.993481
O16	H17	0.958265
O16	H18	0.972095
O19	H21	0.958154
O19	H20	0.993544

Total SCF energy

	Value	Units
Total Energy	-533.96856247	Eh
Nuclear Repulsion	394.71149292	Eh
Electronic Energy	-928.68005539	Eh
One Electron Energy	-1522.32033256	Eh
Two Electron Energy	593.64027717	Eh
Potential Energy	-1064.70920084	Eh
Kinetic Energy	530.74063837	Eh
Virial Ratio	2.00608192

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.22765	0.03487	-0.19278
y	0.01901	0.00174	0.02075
z	-0.77422	0.09567	-0.67855
μ [Debye]			1.79377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96856247	Eh
Dispersion correction	-0.00777019	Eh
Final Single Point Energy	-533.9153802	Eh
Nuclear Repulsion	394.71149292	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF7_orca
O	-0.426348	0.043381	-1.416779
H	-0.246882	0.787094	-0.810438
H	-0.256621	-0.735793	-0.853504
H	1.905686	-0.737192	0.873372
O	-1.613510	-0.140916	1.894429
H	-1.086572	0.664119	1.793434
O	-3.120473	0.021383	-0.479056
H	-3.575189	0.836985	-0.692774
H	-2.295570	-0.074726	1.200688
H	-2.316323	0.017213	-1.025132
O	2.404471	0.074092	0.705331
H	2.583875	0.054695	-0.253341
O	0.093413	-1.761703	0.684628
H	-0.132675	-2.688574	0.774627
H	-0.548629	-1.255735	1.249505
O	2.338044	0.050279	-2.103024
H	2.586608	-0.744247	-2.577252
H	1.366291	0.075536	-2.121181
O	0.328559	1.715300	0.723073
H	1.168970	1.192701	0.813667
H	0.578215	2.640467	0.728620

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	0.976200
O1	H3	0.976319
H4	O11	0.967060
O5	H9	0.975122
O5	H6	0.967443
O7	H8	0.957940
O7	H10	0.972046
O11	H12	0.975507
O13	H14	0.958283
O13	H15	0.993634
O16	H17	0.958096
O16	H18	0.972251
O19	H21	0.958276
O19	H20	0.993785

Total SCF energy

	Value	Units
Total Energy	-533.96858211	Eh
Nuclear Repulsion	394.73550895	Eh
Electronic Energy	-928.70409106	Eh
One Electron Energy	-1522.35921327	Eh
Two Electron Energy	593.65512220	Eh
Potential Energy	-1064.70719835	Eh
Kinetic Energy	530.73861624	Eh
Virial Ratio	2.00608579

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.23067	0.03603	-0.19464
y	0.02406	0.00065	0.02471
z	-0.76321	0.09399	-0.66922
μ [Debye]			1.77261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96858211	Eh
Dispersion correction	-0.00777342	Eh
Final Single Point Energy	-533.91538205	Eh
Nuclear Repulsion	394.73550895	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF7_orca
O	-0.426348	0.043381	-1.416779
H	-0.246882	0.787094	-0.810438
H	-0.256621	-0.735793	-0.853504
H	1.905686	-0.737192	0.873372
O	-1.613510	-0.140916	1.894429
H	-1.086572	0.664119	1.793434
O	-3.120473	0.021383	-0.479056
H	-3.575189	0.836985	-0.692774
H	-2.295570	-0.074726	1.200688
H	-2.316323	0.017213	-1.025132
O	2.404471	0.074092	0.705331
H	2.583875	0.054695	-0.253341
O	0.093413	-1.761703	0.684628
H	-0.132675	-2.688574	0.774627
H	-0.548629	-1.255735	1.249505
O	2.338044	0.050279	-2.103024
H	2.586608	-0.744247	-2.577252
H	1.366291	0.075536	-2.121181
O	0.328559	1.715300	0.723073
H	1.168970	1.192701	0.813667
H	0.578215	2.640467	0.728620

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	0.976200
O1	H3	0.976319
H4	O11	0.967060
O5	H9	0.975122
O5	H6	0.967443
O7	H8	0.957940
O7	H10	0.972046
O11	H12	0.975507
O13	H14	0.958283
O13	H15	0.993634
O16	H17	0.958096
O16	H18	0.972251
O19	H21	0.958276
O19	H20	0.993785

Total SCF energy

	Value	Units
Total Energy	-533.96857281	Eh
Nuclear Repulsion	394.73550895	Eh
Electronic Energy	-928.70408176	Eh
One Electron Energy	-1522.35889335	Eh
Two Electron Energy	593.65481160	Eh
Potential Energy	-1064.70662738	Eh
Kinetic Energy	530.73805457	Eh
Virial Ratio	2.00608684

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.23067	0.03602	-0.19465
y	0.02406	0.00058	0.02465
z	-0.76321	0.09393	-0.66928
μ [Debye]			1.77276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96857281	Eh
Dispersion correction	-0.00777342	Eh
Final Single Point Energy	-533.91537275	Eh
Nuclear Repulsion	394.73550895	Eh

Report data

This HTML file

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