/7H2O/7H2O-solo/water CONF83

Title:	/7H2O/7H2O-solo/water CONF83_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496161
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/water CONF83_orca
O	-2.942608	1.040091	1.058754
H	-2.204938	0.579298	1.505044
H	-2.700193	1.969147	1.112458
H	3.397286	0.737388	0.073663
O	-0.375415	-1.788786	-0.196867
H	-0.730964	-2.682954	-0.211259
O	-1.546347	0.513517	-1.382371
H	-2.162710	0.711410	-0.653818
H	0.559981	-1.858796	-0.514859
H	-1.179555	-0.352419	-1.130975
O	2.823095	0.728142	-0.698800
H	1.980673	1.135318	-0.388803
O	2.136811	-1.842221	-1.089511
H	2.043873	-1.930785	-2.043113
H	2.416366	-0.904617	-0.951522
O	-0.650425	-0.211226	1.999767
H	-0.533368	-0.680182	2.831345
H	-0.529619	-0.878159	1.289301
O	0.477441	1.789735	0.146298
H	0.289701	1.276534	0.945469
H	-0.177950	1.446285	-0.492575

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	H3	0.961662
O1	H2	0.977580
H4	O11	0.962538
O5	H9	0.990447
O5	H6	0.962371
O7	H8	0.974605
O7	H10	0.973438
O11	H12	0.985680
O13	H15	0.988076
O13	H14	0.962205
O16	H18	0.981914
O16	H17	0.961844
O19	H20	0.968140
O19	H21	0.977576

Solvation input


CPCM Dielectric	-0.06146387Eh
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	-534.00694770	Eh
Nuclear Repulsion	385.88413730	Eh
Electronic Energy	-919.89108500	Eh
One Electron Energy	-1504.61344656	Eh
Two Electron Energy	584.72236156	Eh
Potential Energy	-1064.67143952	Eh
Kinetic Energy	530.66449181	Eh
Virial Ratio	2.00629862

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.51896	0.14329	0.66225
y	-1.57402	-0.22970	-1.80372
z	1.41153	0.14661	1.55815
μ [Debye]			6.28796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0069477	Eh
Dispersion correction	-0.00735009	Eh
Final Single Point Energy	-533.95635934	Eh
CPCM Dielectric	-0.06146387	Eh
Nuclear Repulsion	385.8841373	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF83_orca
O	-2.942471	1.037623	1.057835
H	-2.203583	0.580566	1.505545
H	-2.707862	1.968992	1.119538
H	3.393811	0.737323	0.074825
O	-0.374411	-1.788065	-0.197462
H	-0.732168	-2.680831	-0.213877
O	-1.543450	0.514551	-1.380089
H	-2.158711	0.714059	-0.651352
H	0.560274	-1.858329	-0.518324
H	-1.182004	-0.353547	-1.129558
O	2.822737	0.728141	-0.699125
H	1.979594	1.135903	-0.392301
O	2.137700	-1.843724	-1.086356
H	2.049500	-1.938709	-2.039892
H	2.416826	-0.905178	-0.955235
O	-0.647611	-0.210534	1.998050
H	-0.538488	-0.680812	2.829773
H	-0.529029	-0.879238	1.288974
O	0.478977	1.791008	0.143418
H	0.291910	1.279939	0.944070
H	-0.180410	1.447574	-0.490830

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	H3	0.962443
O1	H2	0.977395
H4	O11	0.961878
O5	H9	0.990720
O5	H6	0.961920
O7	H8	0.974375
O7	H10	0.973141
O11	H12	0.985546
O13	H15	0.987913
O13	H14	0.962306
O16	H18	0.981843
O16	H17	0.961682
O19	H20	0.968106
O19	H21	0.977245

Solvation input


CPCM Dielectric	-0.06139295Eh
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	-534.00696985	Eh
Nuclear Repulsion	385.97420711	Eh
Electronic Energy	-919.98117696	Eh
One Electron Energy	-1504.80582083	Eh
Two Electron Energy	584.82464387	Eh
Potential Energy	-1064.67649639	Eh
Kinetic Energy	530.66952653	Eh
Virial Ratio	2.00628912

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.49669	0.14150	0.63819
y	-1.57340	-0.23037	-1.80378
z	1.41403	0.14536	1.55939
μ [Debye]			6.27396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00696985	Eh
Dispersion correction	-0.00735004	Eh
Final Single Point Energy	-533.95634466	Eh
CPCM Dielectric	-0.06139295	Eh
Nuclear Repulsion	385.97420711	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF83_orca
O	-2.945351	1.037803	1.060174
H	-2.205634	0.579073	1.504818
H	-2.708926	1.968737	1.122091
H	3.392811	0.737412	0.072233
O	-0.374021	-1.787195	-0.199920
H	-0.732679	-2.679479	-0.216471
O	-1.543946	0.517283	-1.376891
H	-2.159240	0.712411	-0.646918
H	0.562354	-1.858198	-0.516359
H	-1.178468	-0.349722	-1.128308
O	2.820518	0.727391	-0.700674
H	1.978009	1.135670	-0.392629
O	2.138375	-1.847251	-1.085178
H	2.052644	-1.939226	-2.039210
H	2.418037	-0.909323	-0.950809
O	-0.648661	-0.210650	1.996960
H	-0.540489	-0.682204	2.828026
H	-0.526919	-0.878384	1.287423
O	0.478698	1.793851	0.140924
H	0.292854	1.282397	0.941576
H	-0.178835	1.446314	-0.493225

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	H3	0.962480
O1	H2	0.977406
H4	O11	0.961772
O5	H9	0.990946
O5	H6	0.961811
O7	H8	0.974434
O7	H10	0.973173
O11	H12	0.985599
O13	H15	0.987914
O13	H14	0.962282
O16	H18	0.981903
O16	H17	0.961631
O19	H20	0.968074
O19	H21	0.977383

Solvation input


CPCM Dielectric	-0.06148667Eh
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	-534.00694265	Eh
Nuclear Repulsion	385.95261242	Eh
Electronic Energy	-919.95955507	Eh
One Electron Energy	-1504.75169993	Eh
Two Electron Energy	584.79214486	Eh
Potential Energy	-1064.67571710	Eh
Kinetic Energy	530.66877445	Eh
Virial Ratio	2.00629049

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.51132	0.14173	0.65305
y	-1.57898	-0.23115	-1.81012
z	1.41622	0.14377	1.55999
μ [Debye]			6.29658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00694265	Eh
Dispersion correction	-0.00735109	Eh
Final Single Point Energy	-533.95630971	Eh
CPCM Dielectric	-0.06148667	Eh
Nuclear Repulsion	385.95261242	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF83_orca
O	-2.946219	1.036179	1.060842
H	-2.206466	0.578729	1.506965
H	-2.711584	1.967196	1.122775
H	3.391327	0.736397	0.072420
O	-0.372942	-1.787301	-0.200767
H	-0.732147	-2.679550	-0.217848
O	-1.542443	0.518794	-1.374937
H	-2.159351	0.716373	-0.646621
H	0.563040	-1.858327	-0.518503
H	-1.178765	-0.348553	-1.124121
O	2.820507	0.727405	-0.701991
H	1.977346	1.135611	-0.395062
O	2.140267	-1.848708	-1.083218
H	2.054972	-1.942957	-2.037074
H	2.418338	-0.910074	-0.950568
O	-0.648826	-0.211001	1.996688
H	-0.539843	-0.683396	2.827256
H	-0.529549	-0.878449	1.286366
O	0.479673	1.795103	0.139554
H	0.293262	1.283804	0.940112
H	-0.179463	1.449434	-0.494636

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	H3	0.962124
O1	H2	0.977507
H4	O11	0.962096
O5	H9	0.990991
O5	H6	0.961992
O7	H8	0.974709
O7	H10	0.973376
O11	H12	0.985778
O13	H15	0.987903
O13	H14	0.962289
O16	H18	0.981973
O16	H17	0.961706
O19	H20	0.968023
O19	H21	0.977826

Solvation input


CPCM Dielectric	-0.06146225Eh
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	-534.00695639	Eh
Nuclear Repulsion	385.92876616	Eh
Electronic Energy	-919.93572255	Eh
One Electron Energy	-1504.70764720	Eh
Two Electron Energy	584.77192466	Eh
Potential Energy	-1064.67341205	Eh
Kinetic Energy	530.66645566	Eh
Virial Ratio	2.00629492

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.50032	0.14037	0.64069
y	-1.57708	-0.23182	-1.80890
z	1.41428	0.14258	1.55686
μ [Debye]			6.28107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00695639	Eh
Dispersion correction	-0.0073497	Eh
Final Single Point Energy	-533.95631314	Eh
CPCM Dielectric	-0.06146225	Eh
Nuclear Repulsion	385.92876616	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF83_orca
O	-2.946219	1.036179	1.060842
H	-2.206466	0.578729	1.506965
H	-2.711584	1.967196	1.122775
H	3.391327	0.736397	0.072420
O	-0.372942	-1.787301	-0.200767
H	-0.732147	-2.679550	-0.217848
O	-1.542443	0.518794	-1.374937
H	-2.159351	0.716373	-0.646621
H	0.563040	-1.858327	-0.518503
H	-1.178765	-0.348553	-1.124121
O	2.820507	0.727405	-0.701991
H	1.977346	1.135611	-0.395062
O	2.140267	-1.848708	-1.083218
H	2.054972	-1.942957	-2.037074
H	2.418338	-0.910074	-0.950568
O	-0.648826	-0.211001	1.996688
H	-0.539843	-0.683396	2.827256
H	-0.529549	-0.878449	1.286366
O	0.479673	1.795103	0.139554
H	0.293262	1.283804	0.940112
H	-0.179463	1.449434	-0.494636

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	H3	0.962124
O1	H2	0.977507
H4	O11	0.962096
O5	H9	0.990991
O5	H6	0.961992
O7	H8	0.974709
O7	H10	0.973376
O11	H12	0.985778
O13	H15	0.987903
O13	H14	0.962289
O16	H18	0.981973
O16	H17	0.961706
O19	H20	0.968023
O19	H21	0.977826

Solvation input


CPCM Dielectric	-0.06146172Eh
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	-534.00700797	Eh
Nuclear Repulsion	385.92876616	Eh
Electronic Energy	-919.93577413	Eh
One Electron Energy	-1504.70788358	Eh
Two Electron Energy	584.77210945	Eh
Potential Energy	-1064.67402599	Eh
Kinetic Energy	530.66701802	Eh
Virial Ratio	2.00629395

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.50032	0.14038	0.64070
y	-1.57708	-0.23183	-1.80891
z	1.41428	0.14225	1.55653
μ [Debye]			6.28057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00700797	Eh
Dispersion correction	-0.0073497	Eh
Final Single Point Energy	-533.95636473	Eh
CPCM Dielectric	-0.06146172	Eh
Nuclear Repulsion	385.92876616	Eh

Report data

This HTML file

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