/7H2O/7H2O-solo/water CONF90

Title:	/7H2O/7H2O-solo/water CONF90_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496201
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 CONF90_orca
O	0.934590	-0.961611	-2.649603
H	0.042288	-0.925850	-2.248269
H	0.873946	-0.384666	-3.416597
H	1.056752	1.286046	-0.522439
O	-0.894170	-1.305277	1.244160
H	0.094367	-1.254273	1.306240
O	-0.621354	1.977124	-0.320337
H	-0.822322	1.813746	0.621951
H	-1.145044	-2.145609	1.640187
H	-1.053868	1.238844	-0.775627
O	1.885752	0.787211	-0.674801
H	1.655082	0.172345	-1.399608
O	-1.454078	-0.637700	-1.328403
H	-2.295517	-1.003653	-1.617207
H	-1.309374	-0.977299	-0.417666
O	1.739694	-0.921412	1.397224
H	1.791664	-0.373947	2.187078
H	1.846546	-0.284060	0.647180
O	-1.280713	1.239692	2.306815
H	-1.223692	0.299319	2.051999
H	-2.224402	1.425274	2.321921

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	0.979056
O1	H3	0.961677
H4	O11	0.979434
O5	H9	0.962254
O5	H6	0.991797
O7	H8	0.977234
O7	H10	0.969234
O11	H12	0.978066
O13	H15	0.982705
O13	H14	0.961951
O16	H17	0.962439
O16	H18	0.990051
O19	H20	0.975953
O19	H21	0.961882

Solvation input


CPCM Dielectric	-0.06625120Eh
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	-534.00942856	Eh
Nuclear Repulsion	392.56444108	Eh
Electronic Energy	-926.57386963	Eh
One Electron Energy	-1518.09076652	Eh
Two Electron Energy	591.51689689	Eh
Potential Energy	-1064.67878932	Eh
Kinetic Energy	530.66936077	Eh
Virial Ratio	2.00629407

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.77427	-0.27336	-3.04763
y	-1.22344	-0.30335	-1.52679
z	0.35711	0.11870	0.47581
μ [Debye]			8.74819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00942856	Eh
Dispersion correction	-0.00753589	Eh
Final Single Point Energy	-533.95808136	Eh
CPCM Dielectric	-0.0662512	Eh
Nuclear Repulsion	392.56444108	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF90_orca
O	0.935921	-0.961182	-2.646226
H	0.042402	-0.926089	-2.247774
H	0.874633	-0.389166	-3.417403
H	1.056062	1.289208	-0.524836
O	-0.894363	-1.302914	1.245281
H	0.094657	-1.253840	1.304345
O	-0.623215	1.979021	-0.320958
H	-0.822911	1.813230	0.621277
H	-1.146762	-2.141934	1.643682
H	-1.052604	1.238200	-0.775394
O	1.884941	0.788520	-0.671760
H	1.657139	0.179895	-1.403046
O	-1.453671	-0.638627	-1.328828
H	-2.295036	-1.004348	-1.618106
H	-1.311972	-0.976706	-0.417180
O	1.739551	-0.925675	1.394107
H	1.799681	-0.383883	2.187658
H	1.842139	-0.283688	0.647885
O	-1.283402	1.242445	2.306303
H	-1.218322	0.300486	2.057238
H	-2.228704	1.421315	2.317898

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	0.978965
O1	H3	0.962119
H4	O11	0.979447
O5	H9	0.962488
O5	H6	0.991997
O7	H8	0.977329
O7	H10	0.969383
O11	H12	0.978314
O13	H15	0.982587
O13	H14	0.961940
O16	H17	0.962745
O16	H18	0.989706
O19	H20	0.976502
O19	H21	0.962146

Solvation input


CPCM Dielectric	-0.06627639Eh
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	-534.00940527	Eh
Nuclear Repulsion	392.54190180	Eh
Electronic Energy	-926.55130707	Eh
One Electron Energy	-1518.05489449	Eh
Two Electron Energy	591.50358742	Eh
Potential Energy	-1064.67456552	Eh
Kinetic Energy	530.66516025	Eh
Virial Ratio	2.00630199

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.76437	-0.27122	-3.03560
y	-1.23230	-0.30386	-1.53616
z	0.34993	0.11827	0.46820
μ [Debye]			8.72909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00940527	Eh
Dispersion correction	-0.00753345	Eh
Final Single Point Energy	-533.95806251	Eh
CPCM Dielectric	-0.06627639	Eh
Nuclear Repulsion	392.5419018	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF90_orca
O	0.936611	-0.960863	-2.646216
H	0.043662	-0.926056	-2.246359
H	0.874045	-0.388273	-3.416850
H	1.055874	1.288696	-0.521817
O	-0.893656	-1.302342	1.245615
H	0.095348	-1.253114	1.306694
O	-0.623423	1.978903	-0.321385
H	-0.826110	1.814256	0.620514
H	-1.147227	-2.140358	1.645370
H	-1.054537	1.239098	-0.775870
O	1.885907	0.790894	-0.671853
H	1.655540	0.178553	-1.399251
O	-1.453566	-0.638333	-1.328947
H	-2.294678	-1.005065	-1.617758
H	-1.310663	-0.977572	-0.417947
O	1.740313	-0.927650	1.391901
H	1.802176	-0.385792	2.185220
H	1.844154	-0.286514	0.644998
O	-1.283493	1.241618	2.306350
H	-1.221910	0.300512	2.053504
H	-2.228195	1.423684	2.318227

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	0.979007
O1	H3	0.962107
H4	O11	0.979425
O5	H9	0.962483
O5	H6	0.992110
O7	H8	0.977427
O7	H10	0.969395
O11	H12	0.978334
O13	H15	0.982561
O13	H14	0.961963
O16	H17	0.962700
O16	H18	0.989799
O19	H20	0.976424
O19	H21	0.962160

Solvation input


CPCM Dielectric	-0.06635474Eh
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	-534.00939773	Eh
Nuclear Repulsion	392.52584716	Eh
Electronic Energy	-926.53524489	Eh
One Electron Energy	-1518.01999843	Eh
Two Electron Energy	591.48475353	Eh
Potential Energy	-1064.67508487	Eh
Kinetic Energy	530.66568714	Eh
Virial Ratio	2.00630097

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.77168	-0.27070	-3.04238
y	-1.23389	-0.30421	-1.53810
z	0.35604	0.11838	0.47442
μ [Debye]			8.74870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00939773	Eh
Dispersion correction	-0.00753318	Eh
Final Single Point Energy	-533.95805653	Eh
CPCM Dielectric	-0.06635474	Eh
Nuclear Repulsion	392.52584716	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF90_orca
O	0.937400	-0.960431	-2.645189
H	0.044314	-0.925442	-2.245536
H	0.874896	-0.388766	-3.416314
H	1.055115	1.290441	-0.521560
O	-0.893312	-1.300530	1.247967
H	0.096092	-1.253281	1.305685
O	-0.625795	1.980063	-0.322749
H	-0.825155	1.814427	0.619720
H	-1.147051	-2.138726	1.646924
H	-1.055820	1.238996	-0.776151
O	1.885012	0.791964	-0.670347
H	1.655467	0.180011	-1.398281
O	-1.453274	-0.638957	-1.328466
H	-2.294680	-1.005251	-1.617094
H	-1.311188	-0.976738	-0.416786
O	1.741388	-0.931032	1.389670
H	1.803043	-0.390593	2.183765
H	1.845662	-0.288679	0.643718
O	-1.285097	1.243245	2.304635
H	-1.220472	0.301694	2.054364
H	-2.230360	1.421882	2.316144

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	0.961947
O1	H2	0.979055
H4	O11	0.979462
O5	H9	0.962353
O5	H6	0.992212
O7	H8	0.977460
O7	H10	0.969368
O11	H12	0.978297
O13	H15	0.982571
O13	H14	0.961999
O16	H17	0.962529
O16	H18	0.989917
O19	H20	0.976386
O19	H21	0.962063

Solvation input


CPCM Dielectric	-0.06632929Eh
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	-534.00941671	Eh
Nuclear Repulsion	392.51569919	Eh
Electronic Energy	-926.52511590	Eh
One Electron Energy	-1517.99718296	Eh
Two Electron Energy	591.47206706	Eh
Potential Energy	-1064.67607083	Eh
Kinetic Energy	530.66665412	Eh
Virial Ratio	2.00629918

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.76575	-0.26962	-3.03538
y	-1.23911	-0.30467	-1.54378
z	0.35588	0.11789	0.47378
μ [Debye]			8.73921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00941671	Eh
Dispersion correction	-0.00753283	Eh
Final Single Point Energy	-533.95807638	Eh
CPCM Dielectric	-0.06632929	Eh
Nuclear Repulsion	392.51569919	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF90_orca
O	0.937400	-0.960431	-2.645189
H	0.044314	-0.925442	-2.245536
H	0.874896	-0.388766	-3.416314
H	1.055115	1.290441	-0.521560
O	-0.893312	-1.300530	1.247967
H	0.096092	-1.253281	1.305685
O	-0.625795	1.980063	-0.322749
H	-0.825155	1.814427	0.619720
H	-1.147051	-2.138726	1.646924
H	-1.055820	1.238996	-0.776151
O	1.885012	0.791964	-0.670347
H	1.655467	0.180011	-1.398281
O	-1.453274	-0.638957	-1.328466
H	-2.294680	-1.005251	-1.617094
H	-1.311188	-0.976738	-0.416786
O	1.741388	-0.931032	1.389670
H	1.803043	-0.390593	2.183765
H	1.845662	-0.288679	0.643718
O	-1.285097	1.243245	2.304635
H	-1.220472	0.301694	2.054364
H	-2.230360	1.421882	2.316144

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	0.961947
O1	H2	0.979055
H4	O11	0.979462
O5	H9	0.962353
O5	H6	0.992212
O7	H8	0.977460
O7	H10	0.969368
O11	H12	0.978297
O13	H15	0.982571
O13	H14	0.961999
O16	H17	0.962529
O16	H18	0.989917
O19	H20	0.976386
O19	H21	0.962063

Solvation input


CPCM Dielectric	-0.06632963Eh
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	-534.00939876	Eh
Nuclear Repulsion	392.51569919	Eh
Electronic Energy	-926.52509796	Eh
One Electron Energy	-1517.99697996	Eh
Two Electron Energy	591.47188200	Eh
Potential Energy	-1064.67577980	Eh
Kinetic Energy	530.66638103	Eh
Virial Ratio	2.00629966

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.76575	-0.26944	-3.03520
y	-1.23911	-0.30464	-1.54375
z	0.35588	0.11783	0.47372
μ [Debye]			8.73876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00939876	Eh
Dispersion correction	-0.00753283	Eh
Final Single Point Energy	-533.95805844	Eh
CPCM Dielectric	-0.06632963	Eh
Nuclear Repulsion	392.51569919	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