/7H2O/7H2O-solo/gas CONF75

Title:	/7H2O/7H2O-solo/gas CONF75_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496341
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 CONF75_orca
O	-1.024990	1.724890	-0.711986
H	-0.906616	1.599841	0.236673
H	-0.123464	1.762302	-1.067316
H	2.040010	1.125469	-0.528660
O	-1.973558	-1.374195	1.430653
H	-1.983195	-1.267267	0.433731
O	-1.718948	-0.952830	-1.125468
H	-1.630057	0.020056	-1.140462
H	-1.695468	-2.277270	1.592903
H	-0.820082	-1.274027	-1.317317
O	1.776201	1.509135	-1.383714
H	2.318266	2.287780	-1.515849
O	1.049527	-1.525500	-1.388782
H	1.392835	-1.225388	-0.536445
H	1.335907	-0.842349	-2.000698
O	-0.339128	0.519524	2.042794
H	-0.581125	0.916078	2.879992
H	-0.975486	-0.240396	1.879451
O	2.001793	0.043506	0.938025
H	1.179068	0.237076	1.451397
H	2.679636	-0.207538	1.567233

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	0.964160
O1	H3	0.969746
H4	O11	0.973608
O5	H6	1.002686
O5	H9	0.958751
O7	H10	0.973619
O7	H8	0.977054
O11	H12	0.957905
O13	H14	0.966647
O13	H15	0.960807
O16	H18	1.004545
O16	H17	0.957454
O19	H20	0.988887
O19	H21	0.958330

Total SCF energy

	Value	Units
Total Energy	-533.96329727	Eh
Nuclear Repulsion	393.76157667	Eh
Electronic Energy	-927.72487395	Eh
One Electron Energy	-1520.64815806	Eh
Two Electron Energy	592.92328411	Eh
Potential Energy	-1064.73418804	Eh
Kinetic Energy	530.77089076	Eh
Virial Ratio	2.00601466

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.23774	-0.19575	2.04199
y	0.60372	-0.11485	0.48887
z	1.94072	-0.17282	1.76791
μ [Debye]			6.97687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96329727	Eh
Dispersion correction	-0.00749317	Eh
Final Single Point Energy	-533.91369103	Eh
Nuclear Repulsion	393.76157667	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF75_orca
O	-1.021966	1.724450	-0.713889
H	-0.905917	1.599972	0.234851
H	-0.119402	1.761825	-1.065608
H	2.042297	1.127539	-0.528541
O	-1.975239	-1.373791	1.429377
H	-1.981719	-1.272611	0.431626
O	-1.719587	-0.952175	-1.126300
H	-1.628172	0.020555	-1.138511
H	-1.701638	-2.277165	1.597335
H	-0.820118	-1.274449	-1.314384
O	1.773668	1.511808	-1.381239
H	2.316697	2.288805	-1.518113
O	1.047132	-1.524972	-1.388622
H	1.392803	-1.226462	-0.536806
H	1.334874	-0.841265	-1.999829
O	-0.339996	0.520610	2.041630
H	-0.580998	0.915833	2.880487
H	-0.974703	-0.240755	1.877632
O	2.002220	0.045560	0.938119
H	1.177961	0.228401	1.452306
H	2.682931	-0.202812	1.564633

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	0.963883
O1	H3	0.969394
H4	O11	0.973097
O5	H6	1.002889
O5	H9	0.958724
O7	H10	0.973797
O7	H8	0.977092
O11	H12	0.957778
O13	H14	0.966534
O13	H15	0.961158
O16	H18	1.004701
O16	H17	0.958105
O19	H20	0.988545
O19	H21	0.957902

Total SCF energy

	Value	Units
Total Energy	-533.96334751	Eh
Nuclear Repulsion	393.82180845	Eh
Electronic Energy	-927.78515596	Eh
One Electron Energy	-1520.77288599	Eh
Two Electron Energy	592.98773003	Eh
Potential Energy	-1064.73630836	Eh
Kinetic Energy	530.77296086	Eh
Virial Ratio	2.00601083

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.24940	-0.19422	2.05518
y	0.58634	-0.11039	0.47595
z	1.94683	-0.17534	1.77149
μ [Debye]			7.00193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96334751	Eh
Dispersion correction	-0.00749468	Eh
Final Single Point Energy	-533.91370541	Eh
Nuclear Repulsion	393.82180845	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF75_orca
O	-1.016191	1.721645	-0.718231
H	-0.904083	1.602255	0.231334
H	-0.111501	1.759178	-1.064162
H	2.040534	1.133803	-0.524412
O	-1.977557	-1.374877	1.428691
H	-1.984356	-1.273479	0.430569
O	-1.718737	-0.952838	-1.125591
H	-1.625361	0.019965	-1.137255
H	-1.710617	-2.279933	1.597847
H	-0.818751	-1.275282	-1.312124
O	1.772276	1.513346	-1.378713
H	2.313003	2.290906	-1.520391
O	1.044581	-1.526168	-1.388707
H	1.392424	-1.229014	-0.537509
H	1.329454	-0.838865	-1.997942
O	-0.338569	0.516702	2.043880
H	-0.579835	0.914556	2.882157
H	-0.976592	-0.241256	1.877307
O	2.002251	0.040233	0.936474
H	1.180952	0.232936	1.450703
H	2.687803	-0.194916	1.562213

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	0.963585
O1	H3	0.969299
H4	O11	0.972546
O5	H6	1.003282
O5	H9	0.958643
O7	H10	0.974033
O7	H8	0.977344
O11	H12	0.957631
O13	H14	0.966350
O13	H15	0.961616
O16	H18	1.004649
O16	H17	0.958752
O19	H20	0.987977
O19	H21	0.957510

Total SCF energy

	Value	Units
Total Energy	-533.96340283	Eh
Nuclear Repulsion	393.88988367	Eh
Electronic Energy	-927.85328650	Eh
One Electron Energy	-1520.91567873	Eh
Two Electron Energy	593.06239224	Eh
Potential Energy	-1064.73769936	Eh
Kinetic Energy	530.77429653	Eh
Virial Ratio	2.00600840

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.24485	-0.18646	2.05839
y	0.61991	-0.11487	0.50504
z	1.94999	-0.17917	1.77082
μ [Debye]			7.02007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96340283	Eh
Dispersion correction	-0.00749619	Eh
Final Single Point Energy	-533.91371399	Eh
Nuclear Repulsion	393.88988367	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF75_orca
O	-1.014878	1.720862	-0.718696
H	-0.901910	1.601574	0.230912
H	-0.110113	1.755272	-1.066373
H	2.041554	1.133778	-0.525222
O	-1.979881	-1.374038	1.429468
H	-1.987235	-1.268648	0.431721
O	-1.717393	-0.953582	-1.124080
H	-1.623343	0.019244	-1.139454
H	-1.716196	-2.280470	1.596183
H	-0.817945	-1.276789	-1.312214
O	1.770108	1.516226	-1.377599
H	2.311141	2.293354	-1.520620
O	1.044292	-1.526471	-1.388209
H	1.392321	-1.229917	-0.536697
H	1.326161	-0.837114	-1.996243
O	-0.338852	0.515850	2.043116
H	-0.578971	0.912365	2.881772
H	-0.975033	-0.243691	1.878246
O	2.004526	0.043133	0.936923
H	1.181556	0.229010	1.451269
H	2.691222	-0.191052	1.561930

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	0.963715
O1	H3	0.969878
H4	O11	0.972880
O5	H6	1.003325
O5	H9	0.958615
O7	H10	0.974096
O7	H8	0.977483
O11	H12	0.957653
O13	H14	0.966510
O13	H15	0.961441
O16	H18	1.004396
O16	H17	0.958241
O19	H20	0.988120
O19	H21	0.957616

Total SCF energy

	Value	Units
Total Energy	-533.96343058	Eh
Nuclear Repulsion	393.90417617	Eh
Electronic Energy	-927.86760675	Eh
One Electron Energy	-1520.94523416	Eh
Two Electron Energy	593.07762741	Eh
Potential Energy	-1064.73633759	Eh
Kinetic Energy	530.77290702	Eh
Virial Ratio	2.00601109

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.24518	-0.18430	2.06088
y	0.61008	-0.11333	0.49676
z	1.94220	-0.17835	1.76384
μ [Debye]			7.00963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96343058	Eh
Dispersion correction	-0.00749726	Eh
Final Single Point Energy	-533.91371731	Eh
Nuclear Repulsion	393.90417617	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF75_orca
O	-1.014878	1.720862	-0.718696
H	-0.901910	1.601574	0.230912
H	-0.110113	1.755272	-1.066373
H	2.041554	1.133778	-0.525222
O	-1.979881	-1.374038	1.429468
H	-1.987235	-1.268648	0.431721
O	-1.717393	-0.953582	-1.124080
H	-1.623343	0.019244	-1.139454
H	-1.716196	-2.280470	1.596183
H	-0.817945	-1.276789	-1.312214
O	1.770108	1.516226	-1.377599
H	2.311141	2.293354	-1.520620
O	1.044292	-1.526471	-1.388209
H	1.392321	-1.229917	-0.536697
H	1.326161	-0.837114	-1.996243
O	-0.338852	0.515850	2.043116
H	-0.578971	0.912365	2.881772
H	-0.975033	-0.243691	1.878246
O	2.004526	0.043133	0.936923
H	1.181556	0.229010	1.451269
H	2.691222	-0.191052	1.561930

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	0.963715
O1	H3	0.969878
H4	O11	0.972880
O5	H6	1.003325
O5	H9	0.958615
O7	H10	0.974096
O7	H8	0.977483
O11	H12	0.957653
O13	H14	0.966510
O13	H15	0.961441
O16	H18	1.004396
O16	H17	0.958241
O19	H20	0.988120
O19	H21	0.957616

Total SCF energy

	Value	Units
Total Energy	-533.96342966	Eh
Nuclear Repulsion	393.90417617	Eh
Electronic Energy	-927.86760583	Eh
One Electron Energy	-1520.94523042	Eh
Two Electron Energy	593.07762459	Eh
Potential Energy	-1064.73627451	Eh
Kinetic Energy	530.77284485	Eh
Virial Ratio	2.00601121

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.24518	-0.18432	2.06086
y	0.61008	-0.11323	0.49686
z	1.94220	-0.17831	1.76389
μ [Debye]			7.00970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96342966	Eh
Dispersion correction	-0.00749726	Eh
Final Single Point Energy	-533.91371639	Eh
Nuclear Repulsion	393.90417617	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