/7H2O/7H2O-solo/water CONF35

Title:	/7H2O/7H2O-solo/water CONF35_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496089
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 CONF35_orca
O	-0.777938	0.948794	-1.730589
H	-0.389431	1.327097	-0.919392
H	-1.672864	0.681097	-1.444212
H	2.559060	-0.109557	0.758790
O	-1.332958	-0.545116	1.426071
H	-0.897226	-1.226924	0.905093
O	-3.191352	0.138805	-0.525529
H	-2.627990	-0.130918	0.228965
H	-0.771497	0.245989	1.289200
H	-3.547531	0.991783	-0.261148
O	2.774159	0.847987	0.860862
H	3.138111	1.105172	0.007705
O	0.431944	-1.478644	-1.659569
H	-0.294612	-2.097533	-1.519983
H	-0.001653	-0.593887	-1.698102
O	1.979729	-1.717712	0.553929
H	1.411829	-1.631283	-0.247417
H	1.354832	-1.806287	1.280950
O	0.225767	1.647210	0.769531
H	1.187383	1.423199	0.830884
H	0.114569	2.494540	1.211056

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	0.975752
O1	H3	0.977019
H4	O11	0.986700
O5	H9	0.979704
O5	H6	0.962363
O7	H8	0.979484
O7	H10	0.961422
O11	H12	0.962539
O13	H15	0.986046
O13	H14	0.964568
O16	H18	0.962757
O16	H17	0.985969
O19	H20	0.989268
O19	H21	0.961913

Solvation input


CPCM Dielectric	-0.07220738Eh
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	-534.00695474	Eh
Nuclear Repulsion	387.56678092	Eh
Electronic Energy	-921.57373566	Eh
One Electron Energy	-1507.18162291	Eh
Two Electron Energy	585.60788725	Eh
Potential Energy	-1064.67935861	Eh
Kinetic Energy	530.67240387	Eh
Virial Ratio	2.00628363

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.54580	0.11900	-0.42679
y	0.82390	0.07189	0.89580
z	0.85981	0.15625	1.01606
μ [Debye]			3.60987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00695474	Eh
Dispersion correction	-0.00754699	Eh
Final Single Point Energy	-533.95843817	Eh
CPCM Dielectric	-0.07220738	Eh
Nuclear Repulsion	387.56678092	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF35_orca
O	-0.777107	0.949021	-1.732175
H	-0.388299	1.326505	-0.920622
H	-1.672623	0.683380	-1.446097
H	2.559330	-0.110146	0.755208
O	-1.333223	-0.544766	1.424723
H	-0.893411	-1.228085	0.908401
O	-3.189229	0.139049	-0.527528
H	-2.627714	-0.133249	0.227496
H	-0.772946	0.246573	1.287631
H	-3.549711	0.989653	-0.259494
O	2.773541	0.846974	0.861913
H	3.139682	1.107855	0.010810
O	0.429049	-1.482306	-1.661119
H	-0.300516	-2.091650	-1.509390
H	0.004198	-0.592441	-1.696040
O	1.979224	-1.717145	0.551481
H	1.410121	-1.629413	-0.248587
H	1.355954	-1.808626	1.279184
O	0.225294	1.646874	0.768699
H	1.186608	1.421607	0.832236
H	0.114107	2.494137	1.210360

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	0.975850
O1	H3	0.976911
H4	O11	0.986586
O5	H9	0.979246
O5	H6	0.962781
O7	H8	0.979544
O7	H10	0.961934
O11	H12	0.962546
O13	H15	0.986700
O13	H14	0.962594
O16	H18	0.962489
O16	H17	0.985740
O19	H20	0.989397
O19	H21	0.961916

Solvation input


CPCM Dielectric	-0.07237632Eh
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	-534.00696048	Eh
Nuclear Repulsion	387.60828982	Eh
Electronic Energy	-921.61525029	Eh
One Electron Energy	-1507.25721993	Eh
Two Electron Energy	585.64196964	Eh
Potential Energy	-1064.68204899	Eh
Kinetic Energy	530.67508851	Eh
Virial Ratio	2.00627855

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.54130	0.11852	-0.42278
y	0.83294	0.07070	0.90364
z	0.88156	0.15788	1.03944
μ [Debye]			3.66209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00696048	Eh
Dispersion correction	-0.00755001	Eh
Final Single Point Energy	-533.9584371	Eh
CPCM Dielectric	-0.07237632	Eh
Nuclear Repulsion	387.60828982	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF35_orca
O	-0.776108	0.952471	-1.733042
H	-0.387406	1.328171	-0.920613
H	-1.671294	0.685291	-1.447122
H	2.559120	-0.109684	0.757898
O	-1.332885	-0.545755	1.424279
H	-0.892057	-1.230116	0.909968
O	-3.187848	0.138188	-0.528817
H	-2.624998	-0.133193	0.225640
H	-0.772827	0.245398	1.286600
H	-3.549629	0.988341	-0.260486
O	2.773427	0.847695	0.862286
H	3.140153	1.106741	0.010936
O	0.425812	-1.480496	-1.657142
H	-0.300783	-2.091890	-1.505277
H	-0.003517	-0.593147	-1.697923
O	1.979945	-1.715542	0.550427
H	1.409874	-1.630270	-0.249017
H	1.357972	-1.809761	1.278705
O	0.224910	1.646066	0.768966
H	1.186654	1.421808	0.830464
H	0.113809	2.493479	1.210351

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	0.975849
O1	H3	0.976982
H4	O11	0.986610
O5	H9	0.979052
O5	H6	0.962910
O7	H8	0.979619
O7	H10	0.962106
O11	H12	0.962491
O13	H15	0.986598
O13	H14	0.961668
O16	H18	0.962349
O16	H17	0.985577
O19	H20	0.989457
O19	H21	0.961911

Solvation input


CPCM Dielectric	-0.07226636Eh
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	-534.00699562	Eh
Nuclear Repulsion	387.69118402	Eh
Electronic Energy	-921.69817964	Eh
One Electron Energy	-1507.42748895	Eh
Two Electron Energy	585.72930931	Eh
Potential Energy	-1064.68495007	Eh
Kinetic Energy	530.67795445	Eh
Virial Ratio	2.00627319

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.54057	0.11908	-0.42148
y	0.82064	0.06974	0.89038
z	0.87915	0.15742	1.03656
μ [Debye]			3.63476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00699562	Eh
Dispersion correction	-0.0075518	Eh
Final Single Point Energy	-533.95845723	Eh
CPCM Dielectric	-0.07226636	Eh
Nuclear Repulsion	387.69118402	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF35_orca
O	-0.775208	0.953021	-1.733910
H	-0.387225	1.330259	-0.921833
H	-1.670762	0.686744	-1.448194
H	2.559230	-0.110183	0.755872
O	-1.332485	-0.546517	1.424139
H	-0.891853	-1.231141	0.910181
O	-3.186580	0.137207	-0.529914
H	-2.623865	-0.134881	0.224463
H	-0.772401	0.244624	1.286097
H	-3.548189	0.987188	-0.261121
O	2.773165	0.847063	0.863006
H	3.140050	1.108815	0.012543
O	0.422774	-1.481397	-1.655732
H	-0.306350	-2.089476	-1.500889
H	-0.002554	-0.592081	-1.694719
O	1.980741	-1.716416	0.549317
H	1.410057	-1.630017	-0.249654
H	1.359397	-1.808810	1.278348
O	0.224860	1.645916	0.767775
H	1.186271	1.420808	0.831762
H	0.113250	2.493063	1.209542

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	0.975863
O1	H3	0.977013
H4	O11	0.986694
O5	H9	0.979109
O5	H6	0.962818
O7	H8	0.979676
O7	H10	0.962018
O11	H12	0.962500
O13	H15	0.986563
O13	H14	0.961955
O16	H18	0.962336
O16	H17	0.985647
O19	H20	0.989484
O19	H21	0.961911

Solvation input


CPCM Dielectric	-0.07236187Eh
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	-534.00694968	Eh
Nuclear Repulsion	387.72140722	Eh
Electronic Energy	-921.72835690	Eh
One Electron Energy	-1507.48255970	Eh
Two Electron Energy	585.75420280	Eh
Potential Energy	-1064.68321330	Eh
Kinetic Energy	530.67626363	Eh
Virial Ratio	2.00627630

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.54060	0.11908	-0.42152
y	0.82999	0.06988	0.89987
z	0.88483	0.15779	1.04262
μ [Debye]			3.66100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00694968	Eh
Dispersion correction	-0.00755443	Eh
Final Single Point Energy	-533.95840507	Eh
CPCM Dielectric	-0.07236187	Eh
Nuclear Repulsion	387.72140722	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF35_orca
O	-0.774193	0.956780	-1.736085
H	-0.384881	1.330407	-0.922838
H	-1.669746	0.690708	-1.450439
H	2.558846	-0.109713	0.757604
O	-1.332809	-0.548023	1.422757
H	-0.889024	-1.233537	0.912792
O	-3.183108	0.136300	-0.533171
H	-2.622055	-0.137538	0.221826
H	-0.772452	0.243269	1.286138
H	-3.548212	0.983848	-0.261649
O	2.772506	0.847811	0.863615
H	3.141134	1.108305	0.013545
O	0.417105	-1.481924	-1.652882
H	-0.314675	-2.086028	-1.491608
H	-0.003450	-0.590213	-1.691967
O	1.982190	-1.715233	0.547155
H	1.409394	-1.626964	-0.250332
H	1.362685	-1.813027	1.277164
O	0.224139	1.644844	0.767813
H	1.186109	1.421247	0.828889
H	0.112817	2.492462	1.208742

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	0.975977
O1	H3	0.976936
H4	O11	0.986783
O5	H9	0.979187
O5	H6	0.962777
O7	H8	0.979688
O7	H10	0.961958
O11	H12	0.962477
O13	H15	0.986683
O13	H14	0.962524
O16	H18	0.962426
O16	H17	0.985836
O19	H20	0.989501
O19	H21	0.961908

Solvation input


CPCM Dielectric	-0.07241296Eh
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	-534.00698724	Eh
Nuclear Repulsion	387.79200177	Eh
Electronic Energy	-921.79898901	Eh
One Electron Energy	-1507.62467895	Eh
Two Electron Energy	585.82568994	Eh
Potential Energy	-1064.68223122	Eh
Kinetic Energy	530.67524397	Eh
Virial Ratio	2.00627831

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.53702	0.11937	-0.41764
y	0.82580	0.06813	0.89393
z	0.89850	0.15859	1.05709
μ [Debye]			3.67549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00698724	Eh
Dispersion correction	-0.00755829	Eh
Final Single Point Energy	-533.95842326	Eh
CPCM Dielectric	-0.07241296	Eh
Nuclear Repulsion	387.79200177	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF35_orca
O	-0.774193	0.956780	-1.736085
H	-0.384881	1.330407	-0.922838
H	-1.669746	0.690708	-1.450439
H	2.558846	-0.109713	0.757604
O	-1.332809	-0.548023	1.422757
H	-0.889024	-1.233537	0.912792
O	-3.183108	0.136300	-0.533171
H	-2.622055	-0.137538	0.221826
H	-0.772452	0.243269	1.286138
H	-3.548212	0.983848	-0.261649
O	2.772506	0.847811	0.863615
H	3.141134	1.108305	0.013545
O	0.417105	-1.481924	-1.652882
H	-0.314675	-2.086028	-1.491608
H	-0.003450	-0.590213	-1.691967
O	1.982190	-1.715233	0.547155
H	1.409394	-1.626964	-0.250332
H	1.362685	-1.813027	1.277164
O	0.224139	1.644844	0.767813
H	1.186109	1.421247	0.828889
H	0.112817	2.492462	1.208742

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	0.975977
O1	H3	0.976936
H4	O11	0.986783
O5	H9	0.979187
O5	H6	0.962777
O7	H8	0.979688
O7	H10	0.961958
O11	H12	0.962477
O13	H15	0.986683
O13	H14	0.962524
O16	H18	0.962426
O16	H17	0.985836
O19	H20	0.989501
O19	H21	0.961908

Solvation input


CPCM Dielectric	-0.07242621Eh
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	-534.00701540	Eh
Nuclear Repulsion	387.79200177	Eh
Electronic Energy	-921.79901717	Eh
One Electron Energy	-1507.62450406	Eh
Two Electron Energy	585.82548690	Eh
Potential Energy	-1064.68217455	Eh
Kinetic Energy	530.67515916	Eh
Virial Ratio	2.00627852

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.53702	0.11943	-0.41759
y	0.82580	0.06800	0.89380
z	0.89850	0.15839	1.05689
μ [Debye]			3.67488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0070154	Eh
Dispersion correction	-0.00755829	Eh
Final Single Point Energy	-533.95845141	Eh
CPCM Dielectric	-0.07242621	Eh
Nuclear Repulsion	387.79200177	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