/7H2O/7H2O-solo/water CONF61

Title:	/7H2O/7H2O-solo/water CONF61_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496131
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF61_orca
O	-2.326603	-0.356301	-1.494612
H	-1.764952	-1.111876	-1.242717
H	-1.903519	0.002860	-2.280849
H	1.589439	-0.004661	1.432813
O	-0.383987	-2.179525	-0.528569
H	0.320313	-1.628720	-0.946632
O	-1.564522	1.115397	0.772682
H	-1.112628	0.409889	1.272507
H	-0.174895	-3.092533	-0.750018
H	-1.856740	0.675843	-0.050795
O	2.211356	0.541265	0.928145
H	1.705718	1.366872	0.755883
O	1.393113	-0.404923	-1.527873
H	0.757927	0.287292	-1.759976
H	1.782008	-0.090796	-0.681033
O	-0.057292	-0.997590	1.926308
H	-0.385337	-1.506721	2.675402
H	-0.178737	-1.566617	1.138591
O	0.581364	2.648627	0.231875
H	-0.244111	2.119096	0.376277
H	0.718780	2.630181	-0.723158

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	0.962375
O1	H2	0.974575
H4	O11	0.969281
O5	H9	0.962467
O5	H6	0.987016
O7	H8	0.975589
O7	H10	0.978117
O11	H12	0.983347
O13	H14	0.967727
O13	H15	0.983389
O16	H18	0.979305
O16	H17	0.963312
O19	H21	0.965045
O19	H20	0.991294

Solvation input


CPCM Dielectric	-0.07405960Eh
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	-534.00913340	Eh
Nuclear Repulsion	395.23485514	Eh
Electronic Energy	-929.24398854	Eh
One Electron Energy	-1522.59711248	Eh
Two Electron Energy	593.35312394	Eh
Potential Energy	-1064.63225242	Eh
Kinetic Energy	530.62311902	Eh
Virial Ratio	2.00638120

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.37755	-0.11365	-0.49120
y	-1.86764	-0.36021	-2.22785
z	-1.16499	-0.09841	-1.26340
μ [Debye]			6.62858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0091334	Eh
Dispersion correction	-0.00783283	Eh
Final Single Point Energy	-533.95794517	Eh
CPCM Dielectric	-0.0740596	Eh
Nuclear Repulsion	395.23485514	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF61_orca
O	-2.328095	-0.364359	-1.494341
H	-1.761927	-1.113647	-1.238010
H	-1.888334	0.011096	-2.263939
H	1.586658	-0.005061	1.430033
O	-0.382170	-2.176784	-0.531691
H	0.321202	-1.626041	-0.951425
O	-1.566479	1.115369	0.770518
H	-1.115163	0.412023	1.272288
H	-0.175834	-3.089716	-0.755565
H	-1.849858	0.674125	-0.054572
O	2.207754	0.540712	0.923983
H	1.703394	1.366025	0.754112
O	1.395599	-0.406134	-1.530844
H	0.758549	0.282410	-1.753338
H	1.778877	-0.102191	-0.677984
O	-0.058443	-0.993070	1.923667
H	-0.383538	-1.503102	2.671863
H	-0.181193	-1.561891	1.136079
O	0.581228	2.651735	0.228504
H	-0.242434	2.128752	0.390310
H	0.706900	2.616808	-0.725383

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	0.962620
O1	H2	0.973491
H4	O11	0.969389
O5	H9	0.962361
O5	H6	0.987029
O7	H8	0.974759
O7	H10	0.977637
O11	H12	0.982027
O13	H14	0.964069
O13	H15	0.983185
O16	H18	0.979244
O16	H17	0.962090
O19	H21	0.962764
O19	H20	0.988995

Solvation input


CPCM Dielectric	-0.07444898Eh
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	-534.00934374	Eh
Nuclear Repulsion	395.45800418	Eh
Electronic Energy	-929.46734791	Eh
One Electron Energy	-1522.97242136	Eh
Two Electron Energy	593.50507345	Eh
Potential Energy	-1064.65295269	Eh
Kinetic Energy	530.64360895	Eh
Virial Ratio	2.00634274

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.36748	-0.10638	-0.47386
y	-1.86894	-0.35945	-2.22839
z	-1.11963	-0.09458	-1.21421
μ [Debye]			6.56185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00934374	Eh
Dispersion correction	-0.00784817	Eh
Final Single Point Energy	-533.95809235	Eh
CPCM Dielectric	-0.07444898	Eh
Nuclear Repulsion	395.45800418	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF61_orca
O	-2.323528	-0.369812	-1.491844
H	-1.757278	-1.117669	-1.232615
H	-1.865459	0.020246	-2.244156
H	1.578278	-0.005253	1.428078
O	-0.381468	-2.174925	-0.535611
H	0.324470	-1.625579	-0.953212
O	-1.571523	1.117459	0.773976
H	-1.119387	0.414738	1.274835
H	-0.179720	-3.087966	-0.762918
H	-1.855874	0.674068	-0.049174
O	2.202917	0.536094	0.921449
H	1.703602	1.362661	0.747570
O	1.397134	-0.409859	-1.530543
H	0.759876	0.275711	-1.753687
H	1.781218	-0.101449	-0.679841
O	-0.061082	-0.987832	1.919925
H	-0.381732	-1.500202	2.667700
H	-0.181680	-1.557202	1.132506
O	0.577764	2.655459	0.225606
H	-0.240404	2.130220	0.393252
H	0.700573	2.608152	-0.727013

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	0.963299
O1	H2	0.973205
H4	O11	0.969486
O5	H9	0.962297
O5	H6	0.987178
O7	H8	0.974219
O7	H10	0.977255
O11	H12	0.981205
O13	H14	0.962236
O13	H15	0.983021
O16	H18	0.979160
O16	H17	0.961513
O19	H21	0.961667
O19	H20	0.986600

Solvation input


CPCM Dielectric	-0.07480749Eh
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	-534.00951341	Eh
Nuclear Repulsion	395.71055228	Eh
Electronic Energy	-929.72006570	Eh
One Electron Energy	-1523.43623205	Eh
Two Electron Energy	593.71616635	Eh
Potential Energy	-1064.66960493	Eh
Kinetic Energy	530.66009152	Eh
Virial Ratio	2.00631180

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34455	-0.09636	-0.44091
y	-1.86673	-0.36198	-2.22871
z	-1.10254	-0.08880	-1.19134
μ [Debye]			6.52051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00951341	Eh
Dispersion correction	-0.00786119	Eh
Final Single Point Energy	-533.95815226	Eh
CPCM Dielectric	-0.07480749	Eh
Nuclear Repulsion	395.71055228	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF61_orca
O	-2.313803	-0.375679	-1.487436
H	-1.746578	-1.121781	-1.222890
H	-1.829998	0.035059	-2.213989
H	1.568356	-0.009803	1.422490
O	-0.379023	-2.172933	-0.541572
H	0.329416	-1.625966	-0.959558
O	-1.581718	1.120876	0.782159
H	-1.125860	0.419657	1.281529
H	-0.185864	-3.086376	-0.774826
H	-1.864491	0.674683	-0.039736
O	2.195321	0.530460	0.916848
H	1.701008	1.359934	0.747752
O	1.401501	-0.416045	-1.533163
H	0.763172	0.268440	-1.755394
H	1.782580	-0.109044	-0.680116
O	-0.063976	-0.980560	1.913642
H	-0.377274	-1.495576	2.662689
H	-0.184536	-1.550837	1.127029
O	0.573346	2.659821	0.217019
H	-0.243851	2.140185	0.397271
H	0.688979	2.592551	-0.735445

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	0.964703
O1	H2	0.973857
H4	O11	0.969868
O5	H9	0.962339
O5	H6	0.987811
O7	H8	0.974107
O7	H10	0.977016
O11	H12	0.980289
O13	H14	0.961962
O13	H15	0.983443
O16	H18	0.979036
O16	H17	0.961493
O19	H21	0.961813
O19	H20	0.985050

Solvation input


CPCM Dielectric	-0.07525579Eh
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	-534.00973797	Eh
Nuclear Repulsion	395.96439771	Eh
Electronic Energy	-929.97413567	Eh
One Electron Energy	-1523.90325644	Eh
Two Electron Energy	593.92912077	Eh
Potential Energy	-1064.67407276	Eh
Kinetic Energy	530.66433479	Eh
Virial Ratio	2.00630418

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.32315	-0.08036	-0.40352
y	-1.86511	-0.36651	-2.23162
z	-1.06391	-0.07926	-1.14318
μ [Debye]			6.45527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00973797	Eh
Dispersion correction	-0.00787657	Eh
Final Single Point Energy	-533.95820757	Eh
CPCM Dielectric	-0.07525579	Eh
Nuclear Repulsion	395.96439771	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF61_orca
O	-2.302480	-0.372969	-1.482729
H	-1.736613	-1.120728	-1.216654
H	-1.813641	0.040207	-2.201554
H	1.560685	-0.012906	1.419425
O	-0.377356	-2.172509	-0.544971
H	0.333664	-1.627691	-0.962605
O	-1.590532	1.124004	0.791743
H	-1.130028	0.423843	1.289019
H	-0.190786	-3.086296	-0.782521
H	-1.870553	0.677207	-0.030822
O	2.191241	0.526404	0.916590
H	1.699604	1.356923	0.745966
O	1.405818	-0.420196	-1.534120
H	0.767715	0.264329	-1.761077
H	1.783123	-0.111040	-0.679570
O	-0.066174	-0.977434	1.909796
H	-0.373148	-1.494173	2.660739
H	-0.186225	-1.548923	1.124022
O	0.568887	2.660669	0.210224
H	-0.249011	2.143848	0.395597
H	0.682529	2.584503	-0.742183

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	0.962490
O1	H2	0.974754
H4	O11	0.970206
O5	H9	0.962416
O5	H6	0.988329
O7	H8	0.974460
O7	H10	0.977063
O11	H12	0.980092
O13	H14	0.962943
O13	H15	0.983968
O16	H18	0.979006
O16	H17	0.961856
O19	H21	0.962182
O19	H20	0.985101

Solvation input


CPCM Dielectric	-0.07544984Eh
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	-534.00986250	Eh
Nuclear Repulsion	396.08620371	Eh
Electronic Energy	-930.09606620	Eh
One Electron Energy	-1524.13746756	Eh
Two Electron Energy	594.04140136	Eh
Potential Energy	-1064.67218841	Eh
Kinetic Energy	530.66232591	Eh
Virial Ratio	2.00630822

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31754	-0.07247	-0.39001
y	-1.87018	-0.37126	-2.24144
z	-1.06150	-0.07579	-1.13729
μ [Debye]			6.46517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0098625	Eh
Dispersion correction	-0.00788178	Eh
Final Single Point Energy	-533.95824281	Eh
CPCM Dielectric	-0.07544984	Eh
Nuclear Repulsion	396.08620371	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF61_orca
O	-2.292345	-0.366110	-1.479828
H	-1.725602	-1.114146	-1.213075
H	-1.802585	0.050610	-2.194706
H	1.558416	-0.016413	1.419084
O	-0.376459	-2.173459	-0.545958
H	0.335701	-1.630206	-0.964235
O	-1.598559	1.126058	0.802398
H	-1.135977	0.425926	1.298754
H	-0.192718	-3.087517	-0.783942
H	-1.876327	0.679718	-0.021708
O	2.188104	0.524070	0.915850
H	1.694623	1.353861	0.746373
O	1.409697	-0.424420	-1.536309
H	0.773792	0.262429	-1.768254
H	1.785604	-0.113884	-0.681239
O	-0.064987	-0.977331	1.908473
H	-0.370461	-1.493094	2.660991
H	-0.187248	-1.548909	1.123046
O	0.562134	2.656319	0.202972
H	-0.256578	2.138152	0.384914
H	0.678507	2.585423	-0.749259

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	0.961546
O1	H2	0.975660
H4	O11	0.970502
O5	H9	0.962237
O5	H6	0.988560
O7	H8	0.974954
O7	H10	0.977510
O11	H12	0.980204
O13	H14	0.964331
O13	H15	0.984319
O16	H18	0.979053
O16	H17	0.962086
O19	H21	0.961932
O19	H20	0.985844

Solvation input


CPCM Dielectric	-0.07552195Eh
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	-534.00990856	Eh
Nuclear Repulsion	396.12450240	Eh
Electronic Energy	-930.13441096	Eh
One Electron Energy	-1524.22244035	Eh
Two Electron Energy	594.08802939	Eh
Potential Energy	-1064.66447199	Eh
Kinetic Energy	530.65456343	Eh
Virial Ratio	2.00632303

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31299	-0.06991	-0.38290
y	-1.86308	-0.37484	-2.23791
z	-1.06413	-0.07487	-1.13900
μ [Debye]			6.45646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00990856	Eh
Dispersion correction	-0.00788126	Eh
Final Single Point Energy	-533.95826198	Eh
CPCM Dielectric	-0.07552195	Eh
Nuclear Repulsion	396.1245024	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF61_orca
O	-2.292345	-0.366110	-1.479828
H	-1.725602	-1.114146	-1.213075
H	-1.802585	0.050610	-2.194706
H	1.558416	-0.016413	1.419084
O	-0.376459	-2.173459	-0.545958
H	0.335701	-1.630206	-0.964235
O	-1.598559	1.126058	0.802398
H	-1.135977	0.425926	1.298754
H	-0.192718	-3.087517	-0.783942
H	-1.876327	0.679718	-0.021708
O	2.188104	0.524070	0.915850
H	1.694623	1.353861	0.746373
O	1.409697	-0.424420	-1.536309
H	0.773792	0.262429	-1.768254
H	1.785604	-0.113884	-0.681239
O	-0.064987	-0.977331	1.908473
H	-0.370461	-1.493094	2.660991
H	-0.187248	-1.548909	1.123046
O	0.562134	2.656319	0.202972
H	-0.256578	2.138152	0.384914
H	0.678507	2.585423	-0.749259

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	0.961546
O1	H2	0.975660
H4	O11	0.970502
O5	H9	0.962237
O5	H6	0.988560
O7	H8	0.974954
O7	H10	0.977510
O11	H12	0.980204
O13	H14	0.964331
O13	H15	0.984319
O16	H18	0.979053
O16	H17	0.962086
O19	H21	0.961932
O19	H20	0.985844

Solvation input


CPCM Dielectric	-0.07552236Eh
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	-534.00992660	Eh
Nuclear Repulsion	396.12450240	Eh
Electronic Energy	-930.13442900	Eh
One Electron Energy	-1524.22375092	Eh
Two Electron Energy	594.08932192	Eh
Potential Energy	-1064.66570193	Eh
Kinetic Energy	530.65577533	Eh
Virial Ratio	2.00632077

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31299	-0.06986	-0.38285
y	-1.86308	-0.37501	-2.23809
z	-1.06413	-0.07490	-1.13903
μ [Debye]			6.45687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0099266	Eh
Dispersion correction	-0.00788126	Eh
Final Single Point Energy	-533.95828002	Eh
CPCM Dielectric	-0.07552236	Eh
Nuclear Repulsion	396.1245024	Eh

Report data

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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