/7H2O/7H2O-solo/water CONF31

Title:	/7H2O/7H2O-solo/water CONF31_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496081
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 )

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF31_orca
O	-0.793140	1.955101	-0.687975
H	-0.197567	2.110311	0.075316
H	-0.231419	1.497416	-1.346229
H	1.599454	0.388637	-1.924007
O	-0.453473	-1.816150	-1.314492
H	-1.116970	-1.342401	-0.762148
O	-1.953200	-0.248983	0.277021
H	-2.913801	-0.209127	0.242375
H	-0.896077	-2.591219	-1.673304
H	-1.622990	0.612973	-0.087248
O	0.779038	0.416156	-2.424789
H	0.333928	-0.418610	-2.184604
O	1.686109	-1.864784	0.422957
H	1.783800	-2.752475	0.779302
H	0.961942	-1.939256	-0.230400
O	0.167960	-0.398631	2.209166
H	0.762420	-0.927367	1.635757
H	-0.674041	-0.401837	1.726233
O	0.817225	2.168825	1.560244
H	0.290276	2.714927	2.151549
H	0.630142	1.245399	1.847469

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	0.978930
O1	H2	0.980515
H4	O11	0.961573
O5	H6	0.984759
O5	H9	0.961965
O7	H8	0.962052
O7	H10	0.992320
O11	H12	0.976036
O13	H14	0.961520
O13	H15	0.978182
O16	H17	0.980685
O16	H18	0.970670
O19	H21	0.984994
O19	H20	0.962052

Solvation input


CPCM Dielectric	-0.06295730Eh
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	-534.00970904	Eh
Nuclear Repulsion	392.84701632	Eh
Electronic Energy	-926.85672536	Eh
One Electron Energy	-1518.61232597	Eh
Two Electron Energy	591.75560061	Eh
Potential Energy	-1064.68050456	Eh
Kinetic Energy	530.67079552	Eh
Virial Ratio	2.00629187

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.49154	-0.11669	-1.60823
y	-2.02738	-0.33393	-2.36131
z	0.13800	-0.19253	-0.05453
μ [Debye]			7.26312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00970904	Eh
Dispersion correction	-0.00751139	Eh
Final Single Point Energy	-533.95755549	Eh
CPCM Dielectric	-0.0629573	Eh
Nuclear Repulsion	392.84701632	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF31_orca
O	-0.794827	1.957341	-0.688398
H	-0.199790	2.111275	0.075453
H	-0.232836	1.500236	-1.346209
H	1.599600	0.394520	-1.929621
O	-0.452456	-1.816075	-1.316475
H	-1.114060	-1.343750	-0.760477
O	-1.953307	-0.249145	0.276488
H	-2.913960	-0.210182	0.240555
H	-0.896676	-2.589766	-1.676506
H	-1.623618	0.614361	-0.084072
O	0.774957	0.416660	-2.425359
H	0.338303	-0.421985	-2.184889
O	1.687732	-1.869064	0.423708
H	1.780249	-2.755671	0.784765
H	0.961819	-1.943262	-0.227806
O	0.169029	-0.398778	2.209230
H	0.763356	-0.927747	1.636106
H	-0.672934	-0.402098	1.726196
O	0.817019	2.169397	1.559622
H	0.292505	2.716142	2.152349
H	0.629514	1.246498	1.847534

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	0.978516
O1	H2	0.980425
H4	O11	0.962436
O5	H6	0.984858
O5	H9	0.962056
O7	H8	0.962114
O7	H10	0.992140
O11	H12	0.975612
O13	H14	0.961766
O13	H15	0.978226
O16	H17	0.980563
O16	H18	0.970688
O19	H21	0.984781
O19	H20	0.961962

Solvation input


CPCM Dielectric	-0.06297963Eh
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	-534.00959703	Eh
Nuclear Repulsion	392.70817491	Eh
Electronic Energy	-926.71777194	Eh
One Electron Energy	-1518.33876072	Eh
Two Electron Energy	591.62098878	Eh
Potential Energy	-1064.67812610	Eh
Kinetic Energy	530.66852906	Eh
Virial Ratio	2.00629596

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.48562	-0.11656	-1.60217
y	-2.02438	-0.33423	-2.35861
z	0.14628	-0.19111	-0.04483
μ [Debye]			7.24837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00959703	Eh
Dispersion correction	-0.00750497	Eh
Final Single Point Energy	-533.95748944	Eh
CPCM Dielectric	-0.06297963	Eh
Nuclear Repulsion	392.70817491	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF31_orca
O	-0.796357	1.960133	-0.688927
H	-0.200565	2.113055	0.074409
H	-0.235303	1.503169	-1.347266
H	1.597753	0.394127	-1.929004
O	-0.449969	-1.815760	-1.317584
H	-1.112381	-1.342005	-0.763701
O	-1.952467	-0.249295	0.277606
H	-2.913269	-0.212146	0.241947
H	-0.894788	-2.588708	-1.678715
H	-1.624867	0.612798	-0.087390
O	0.774926	0.417908	-2.428535
H	0.332478	-0.416926	-2.186296
O	1.687713	-1.874730	0.428921
H	1.778456	-2.762698	0.787483
H	0.964795	-1.947516	-0.225990
O	0.170238	-0.397827	2.210531
H	0.764014	-0.928965	1.639203
H	-0.671567	-0.401970	1.727303
O	0.817411	2.171377	1.559338
H	0.292088	2.716734	2.152491
H	0.631285	1.248145	1.846365

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	0.978268
O1	H2	0.980324
H4	O11	0.962882
O5	H6	0.984896
O5	H9	0.962148
O7	H8	0.962181
O7	H10	0.991841
O11	H12	0.975391
O13	H14	0.961919
O13	H15	0.978170
O16	H17	0.980354
O16	H18	0.970650
O19	H21	0.984573
O19	H20	0.961878

Solvation input


CPCM Dielectric	-0.06306343Eh
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	-534.00960668	Eh
Nuclear Repulsion	392.48214483	Eh
Electronic Energy	-926.49175151	Eh
One Electron Energy	-1517.88211843	Eh
Two Electron Energy	591.39036692	Eh
Potential Energy	-1064.67742762	Eh
Kinetic Energy	530.66782093	Eh
Virial Ratio	2.00629732

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.49397	-0.11718	-1.61115
y	-2.02806	-0.33453	-2.36259
z	0.13995	-0.18999	-0.05004
μ [Debye]			7.26979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00960668	Eh
Dispersion correction	-0.007497	Eh
Final Single Point Energy	-533.95757428	Eh
CPCM Dielectric	-0.06306343	Eh
Nuclear Repulsion	392.48214483	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF31_orca
O	-0.799159	1.963650	-0.688903
H	-0.202255	2.117420	0.073269
H	-0.239025	1.506303	-1.347552
H	1.596471	0.398288	-1.934167
O	-0.447231	-1.815465	-1.319611
H	-1.110111	-1.341621	-0.766707
O	-1.951837	-0.250663	0.277068
H	-2.912626	-0.213796	0.241003
H	-0.892721	-2.587190	-1.682525
H	-1.625019	0.612762	-0.084518
O	0.772013	0.420892	-2.430667
H	0.332083	-0.415453	-2.188573
O	1.687797	-1.882853	0.433365
H	1.776921	-2.770402	0.793424
H	0.964371	-1.955819	-0.220593
O	0.171373	-0.398271	2.211994
H	0.765641	-0.928462	1.640599
H	-0.670063	-0.402157	1.728225
O	0.818045	2.172400	1.558565
H	0.293945	2.719337	2.151394
H	0.631008	1.249997	1.847100

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	0.978128
O1	H2	0.980227
H4	O11	0.962681
O5	H6	0.984703
O5	H9	0.962147
O7	H8	0.962172
O7	H10	0.991492
O11	H12	0.975511
O13	H14	0.961940
O13	H15	0.977921
O16	H17	0.980178
O16	H18	0.970599
O19	H21	0.984410
O19	H20	0.961908

Solvation input


CPCM Dielectric	-0.06306850Eh
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	-534.00951266	Eh
Nuclear Repulsion	392.22507793	Eh
Electronic Energy	-926.23459059	Eh
One Electron Energy	-1517.37070007	Eh
Two Electron Energy	591.13610948	Eh
Potential Energy	-1064.67718270	Eh
Kinetic Energy	530.66767004	Eh
Virial Ratio	2.00629743

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.49274	-0.11699	-1.60973
y	-2.02278	-0.33478	-2.35756
z	0.13880	-0.18852	-0.04972
μ [Debye]			7.25719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00951266	Eh
Dispersion correction	-0.0074857	Eh
Final Single Point Energy	-533.95757056	Eh
CPCM Dielectric	-0.0630685	Eh
Nuclear Repulsion	392.22507793	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF31_orca
O	-0.805512	1.971855	-0.690321
H	-0.209790	2.124720	0.072677
H	-0.244250	1.516200	-1.348819
H	1.591318	0.411693	-1.945389
O	-0.441302	-1.813804	-1.324197
H	-1.101583	-1.345759	-0.764013
O	-1.949427	-0.251934	0.276855
H	-2.910280	-0.218737	0.239338
H	-0.888694	-2.582608	-1.690857
H	-1.626738	0.611942	-0.085250
O	0.764502	0.427840	-2.437170
H	0.332481	-0.412505	-2.193365
O	1.687684	-1.902682	0.445634
H	1.766603	-2.790844	0.806706
H	0.968744	-1.969798	-0.213330
O	0.175086	-0.395223	2.213676
H	0.766050	-0.934797	1.647962
H	-0.667057	-0.401437	1.731432
O	0.818982	2.178248	1.555611
H	0.296101	2.721889	2.152647
H	0.636722	1.254628	1.842354

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	0.977883
O1	H2	0.980009
H4	O11	0.962151
O5	H6	0.984298
O5	H9	0.962112
O7	H8	0.962158
O7	H10	0.990722
O11	H12	0.975840
O13	H14	0.961994
O13	H15	0.977555
O16	H17	0.980006
O16	H18	0.970465
O19	H21	0.984131
O19	H20	0.961978

Solvation input


CPCM Dielectric	-0.06312278Eh
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	-534.00932672	Eh
Nuclear Repulsion	391.63963169	Eh
Electronic Energy	-925.64895842	Eh
One Electron Energy	-1516.20596068	Eh
Two Electron Energy	590.55700226	Eh
Potential Energy	-1064.67780330	Eh
Kinetic Energy	530.66847658	Eh
Virial Ratio	2.00629555

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.49026	-0.11615	-1.60641
y	-2.03430	-0.33689	-2.37119
z	0.14310	-0.18421	-0.04111
μ [Debye]			7.28072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00932672	Eh
Dispersion correction	-0.00746058	Eh
Final Single Point Energy	-533.95757836	Eh
CPCM Dielectric	-0.06312278	Eh
Nuclear Repulsion	391.63963169	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF31_orca
O	-0.805512	1.971855	-0.690321
H	-0.209790	2.124720	0.072677
H	-0.244250	1.516200	-1.348819
H	1.591318	0.411693	-1.945389
O	-0.441302	-1.813804	-1.324197
H	-1.101583	-1.345759	-0.764013
O	-1.949427	-0.251934	0.276855
H	-2.910280	-0.218737	0.239338
H	-0.888694	-2.582608	-1.690857
H	-1.626738	0.611942	-0.085250
O	0.764502	0.427840	-2.437170
H	0.332481	-0.412505	-2.193365
O	1.687684	-1.902682	0.445634
H	1.766603	-2.790844	0.806706
H	0.968744	-1.969798	-0.213330
O	0.175086	-0.395223	2.213676
H	0.766050	-0.934797	1.647962
H	-0.667057	-0.401437	1.731432
O	0.818982	2.178248	1.555611
H	0.296101	2.721889	2.152647
H	0.636722	1.254628	1.842354

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	0.977883
O1	H2	0.980009
H4	O11	0.962151
O5	H6	0.984298
O5	H9	0.962112
O7	H8	0.962158
O7	H10	0.990722
O11	H12	0.975840
O13	H14	0.961994
O13	H15	0.977555
O16	H17	0.980006
O16	H18	0.970465
O19	H21	0.984131
O19	H20	0.961978

Solvation input


CPCM Dielectric	-0.06312149Eh
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	-534.00932136	Eh
Nuclear Repulsion	391.63963169	Eh
Electronic Energy	-925.64895305	Eh
One Electron Energy	-1516.20538318	Eh
Two Electron Energy	590.55643013	Eh
Potential Energy	-1064.67723895	Eh
Kinetic Energy	530.66791760	Eh
Virial Ratio	2.00629660

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.49026	-0.11598	-1.60624
y	-2.03430	-0.33677	-2.37107
z	0.14310	-0.18403	-0.04093
μ [Debye]			7.28023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00932136	Eh
Dispersion correction	-0.00746058	Eh
Final Single Point Energy	-533.957573	Eh
CPCM Dielectric	-0.06312149	Eh
Nuclear Repulsion	391.63963169	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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances