/7H2O/7H2O-solo/water CONF135

Title:	/7H2O/7H2O-solo/water CONF135_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496027
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 CONF135_orca
O	-1.528458	-0.253147	-2.718458
H	-1.644518	-0.260766	-1.745279
H	-2.096808	-0.961757	-3.035241
H	3.066768	0.019663	1.406283
O	-1.406495	1.938310	1.335119
H	-1.010881	2.537488	0.694211
O	-1.660820	-0.373299	0.020355
H	-1.603440	0.488939	0.505206
H	-0.671172	1.718986	1.954596
H	-2.422036	-0.833890	0.387210
O	2.310378	0.427416	0.975778
H	1.801168	-0.329320	0.593649
O	0.997732	-1.309819	-2.768595
H	1.589796	-0.557202	-2.859701
H	0.096530	-0.920837	-2.820597
O	0.854003	-1.601057	-0.016312
H	0.982272	-1.565379	-0.987247
H	-0.046102	-1.244081	0.103886
O	0.643012	1.204094	2.945411
H	1.290173	0.941064	2.247022
H	0.315903	0.367060	3.291020

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	0.980105
O1	H3	0.962030
H4	O11	0.961105
O5	H9	0.986182
O5	H6	0.962438
O7	H10	0.962381
O7	H8	0.990872
O11	H12	0.988922
O13	H15	0.982943
O13	H14	0.961911
O16	H17	0.980021
O16	H18	0.975740
O19	H21	0.962846
O19	H20	0.987800

Solvation input


CPCM Dielectric	-0.06362997Eh
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	-534.00546436	Eh
Nuclear Repulsion	372.87507175	Eh
Electronic Energy	-906.88053611	Eh
One Electron Energy	-1478.75996582	Eh
Two Electron Energy	571.87942971	Eh
Potential Energy	-1064.69686178	Eh
Kinetic Energy	530.69139743	Eh
Virial Ratio	2.00624481

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.64180	-0.21733	-0.85912
y	-0.55354	0.09313	-0.46041
z	0.15683	0.01548	0.17232
μ [Debye]			2.51595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00546436	Eh
Dispersion correction	-0.0067212	Eh
Final Single Point Energy	-533.95696662	Eh
CPCM Dielectric	-0.06362997	Eh
Nuclear Repulsion	372.87507175	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF135_orca
O	-1.526695	-0.251970	-2.717033
H	-1.642304	-0.260116	-1.743696
H	-2.095807	-0.960479	-3.032980
H	3.067846	0.015785	1.409092
O	-1.409694	1.936265	1.334295
H	-1.020265	2.539375	0.693139
O	-1.660067	-0.373258	0.021494
H	-1.603577	0.487758	0.507984
H	-0.669640	1.716691	1.948290
H	-2.420426	-0.835321	0.387353
O	2.312898	0.424437	0.974385
H	1.803532	-0.332323	0.592537
O	0.998120	-1.309494	-2.769199
H	1.590412	-0.557056	-2.860158
H	0.097492	-0.919292	-2.819870
O	0.851890	-1.598859	-0.016516
H	0.981967	-1.559946	-0.986963
H	-0.047141	-1.238861	0.103708
O	0.641935	1.205930	2.934399
H	1.286487	0.924714	2.241607
H	0.320044	0.378487	3.306455

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	0.980213
O1	H3	0.962131
H4	O11	0.962244
O5	H9	0.986348
O5	H6	0.962537
O7	H10	0.962030
O7	H8	0.990562
O11	H12	0.988912
O13	H15	0.982831
O13	H14	0.961897
O16	H17	0.979899
O16	H18	0.975863
O19	H21	0.962653
O19	H20	0.987163

Solvation input


CPCM Dielectric	-0.06371132Eh
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	-534.00558013	Eh
Nuclear Repulsion	373.08368132	Eh
Electronic Energy	-907.08926146	Eh
One Electron Energy	-1479.18818090	Eh
Two Electron Energy	572.09891945	Eh
Potential Energy	-1064.70197449	Eh
Kinetic Energy	530.69639436	Eh
Virial Ratio	2.00623555

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.63938	-0.21647	-0.85585
y	-0.55492	0.09310	-0.46182
z	0.18549	0.01750	0.20300
μ [Debye]			2.52518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00558013	Eh
Dispersion correction	-0.00672552	Eh
Final Single Point Energy	-533.9570126	Eh
CPCM Dielectric	-0.06371132	Eh
Nuclear Repulsion	373.08368132	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF135_orca
O	-1.524220	-0.250324	-2.714737
H	-1.639615	-0.259362	-1.741318
H	-2.093893	-0.958583	-3.030360
H	3.067307	0.004276	1.415535
O	-1.414708	1.932498	1.335231
H	-1.031839	2.540755	0.694853
O	-1.658231	-0.374402	0.023097
H	-1.604784	0.488860	0.506479
H	-0.670593	1.713220	1.945583
H	-2.418268	-0.837197	0.388604
O	2.316662	0.416982	0.976933
H	1.805886	-0.336779	0.590565
O	0.999860	-1.307732	-2.769622
H	1.591093	-0.554493	-2.860817
H	0.098788	-0.918365	-2.820290
O	0.849806	-1.596065	-0.017029
H	0.979158	-1.560156	-0.987599
H	-0.049170	-1.235081	0.103049
O	0.641176	1.210615	2.925658
H	1.282619	0.927214	2.230636
H	0.329976	0.386585	3.313873

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	0.980277
O1	H3	0.962173
H4	O11	0.962375
O5	H9	0.987076
O5	H6	0.962626
O7	H10	0.961993
O7	H8	0.990826
O11	H12	0.989105
O13	H15	0.982906
O13	H14	0.961895
O16	H17	0.979810
O16	H18	0.976159
O19	H21	0.962591
O19	H20	0.987330

Solvation input


CPCM Dielectric	-0.06357071Eh
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	-534.00569192	Eh
Nuclear Repulsion	373.26567879	Eh
Electronic Energy	-907.27137071	Eh
One Electron Energy	-1479.56208942	Eh
Two Electron Energy	572.29071871	Eh
Potential Energy	-1064.70186483	Eh
Kinetic Energy	530.69617291	Eh
Virial Ratio	2.00623618

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.64427	-0.21625	-0.86052
y	-0.55123	0.09287	-0.45836
z	0.19122	0.02041	0.21163
μ [Debye]			2.53591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00569192	Eh
Dispersion correction	-0.00672954	Eh
Final Single Point Energy	-533.95703461	Eh
CPCM Dielectric	-0.06357071	Eh
Nuclear Repulsion	373.26567879	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF135_orca
O	-1.523594	-0.249261	-2.713652
H	-1.638606	-0.258130	-1.740153
H	-2.092726	-0.958140	-3.028774
H	3.067575	0.000958	1.416642
O	-1.417350	1.931172	1.335537
H	-1.034851	2.538935	0.694728
O	-1.658062	-0.374692	0.023375
H	-1.605165	0.487039	0.510477
H	-0.673466	1.712962	1.947209
H	-2.416968	-0.840234	0.388129
O	2.316778	0.411690	0.977446
H	1.805265	-0.343831	0.594892
O	1.000077	-1.306670	-2.770909
H	1.592337	-0.554115	-2.861403
H	0.099467	-0.915932	-2.820614
O	0.847768	-1.596868	-0.018499
H	0.979695	-1.557742	-0.988633
H	-0.050864	-1.234133	0.100913
O	0.642658	1.215429	2.921972
H	1.287572	0.931376	2.229854
H	0.329468	0.392654	3.309792

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	0.980310
O1	H3	0.962145
H4	O11	0.961920
O5	H9	0.987482
O5	H6	0.962454
O7	H10	0.962140
O7	H8	0.991285
O11	H12	0.989346
O13	H15	0.982978
O13	H14	0.961925
O16	H17	0.979845
O16	H18	0.976409
O19	H21	0.962004
O19	H20	0.987739

Solvation input


CPCM Dielectric	-0.06354939Eh
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	-534.00571467	Eh
Nuclear Repulsion	373.31816223	Eh
Electronic Energy	-907.32387690	Eh
One Electron Energy	-1479.66823192	Eh
Two Electron Energy	572.34435502	Eh
Potential Energy	-1064.70271073	Eh
Kinetic Energy	530.69699606	Eh
Virial Ratio	2.00623467

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.63910	-0.21636	-0.85546
y	-0.54930	0.09324	-0.45606
z	0.20186	0.02128	0.22315
μ [Debye]			2.52855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00571467	Eh
Dispersion correction	-0.00673052	Eh
Final Single Point Energy	-533.95702014	Eh
CPCM Dielectric	-0.06354939	Eh
Nuclear Repulsion	373.31816223	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF135_orca
O	-1.521659	-0.247656	-2.711393
H	-1.637007	-0.258580	-1.737886
H	-2.091130	-0.955445	-3.028267
H	3.065199	-0.010847	1.420290
O	-1.421632	1.927806	1.337178
H	-1.044589	2.538008	0.695523
O	-1.656778	-0.376900	0.024937
H	-1.605177	0.486042	0.511205
H	-0.674278	1.713048	1.946366
H	-2.416201	-0.842399	0.388891
O	2.318889	0.406009	0.979826
H	1.803753	-0.344827	0.591628
O	1.001786	-1.304460	-2.772074
H	1.593331	-0.551211	-2.861620
H	0.100656	-0.914679	-2.821491
O	0.847156	-1.596129	-0.019833
H	0.978246	-1.559719	-0.990222
H	-0.052474	-1.235036	0.099501
O	0.645226	1.223088	2.916467
H	1.292803	0.932580	2.228822
H	0.330890	0.403772	3.310486

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	0.980378
O1	H3	0.962118
H4	O11	0.961642
O5	H9	0.987810
O5	H6	0.962408
O7	H10	0.962224
O7	H8	0.991861
O11	H12	0.989857
O13	H15	0.983060
O13	H14	0.961940
O16	H17	0.979880
O16	H18	0.976710
O19	H21	0.961944
O19	H20	0.988234

Solvation input


CPCM Dielectric	-0.06347483Eh
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	-534.00579764	Eh
Nuclear Repulsion	373.38267872	Eh
Electronic Energy	-907.38847636	Eh
One Electron Energy	-1479.80281838	Eh
Two Electron Energy	572.41434202	Eh
Potential Energy	-1064.70068499	Eh
Kinetic Energy	530.69488735	Eh
Virial Ratio	2.00623882

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.65087	-0.21692	-0.86779
y	-0.55169	0.09310	-0.45860
z	0.20227	0.02197	0.22424
μ [Debye]			2.55908

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00579764	Eh
Dispersion correction	-0.00673108	Eh
Final Single Point Energy	-533.95705376	Eh
CPCM Dielectric	-0.06347483	Eh
Nuclear Repulsion	373.38267872	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF135_orca
O	-1.520261	-0.245505	-2.709934
H	-1.634965	-0.256846	-1.736264
H	-2.089489	-0.953481	-3.026813
H	3.063448	-0.019774	1.425969
O	-1.425978	1.923700	1.339482
H	-1.057219	2.537423	0.696094
O	-1.656043	-0.378430	0.025841
H	-1.606420	0.484403	0.513150
H	-0.672774	1.713894	1.943559
H	-2.414545	-0.845981	0.389052
O	2.319749	0.397457	0.981148
H	1.802943	-0.353726	0.595193
O	1.002744	-1.302233	-2.773828
H	1.595244	-0.549624	-2.862447
H	0.102053	-0.911218	-2.821859
O	0.844789	-1.598316	-0.022033
H	0.978518	-1.558073	-0.991930
H	-0.053732	-1.233827	0.096973
O	0.648195	1.231533	2.911081
H	1.292302	0.936799	2.221760
H	0.338456	0.414289	3.314148

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	0.980469
O1	H3	0.962114
H4	O11	0.961788
O5	H9	0.988051
O5	H6	0.962594
O7	H10	0.962212
O7	H8	0.992176
O11	H12	0.990114
O13	H15	0.983079
O13	H14	0.961941
O16	H17	0.979900
O16	H18	0.976911
O19	H21	0.962439
O19	H20	0.988385

Solvation input


CPCM Dielectric	-0.06349180Eh
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	-534.00586354	Eh
Nuclear Repulsion	373.43259914	Eh
Electronic Energy	-907.43846269	Eh
One Electron Energy	-1479.90551095	Eh
Two Electron Energy	572.46704826	Eh
Potential Energy	-1064.69897623	Eh
Kinetic Energy	530.69311268	Eh
Virial Ratio	2.00624231

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.65138	-0.21761	-0.86899
y	-0.54283	0.09363	-0.44920
z	0.21064	0.02354	0.23418
μ [Debye]			2.55670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00586354	Eh
Dispersion correction	-0.00673158	Eh
Final Single Point Energy	-533.95706794	Eh
CPCM Dielectric	-0.0634918	Eh
Nuclear Repulsion	373.43259914	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF135_orca
O	-1.520261	-0.245505	-2.709934
H	-1.634965	-0.256846	-1.736264
H	-2.089489	-0.953481	-3.026813
H	3.063448	-0.019774	1.425969
O	-1.425978	1.923700	1.339482
H	-1.057219	2.537423	0.696094
O	-1.656043	-0.378430	0.025841
H	-1.606420	0.484403	0.513150
H	-0.672774	1.713894	1.943559
H	-2.414545	-0.845981	0.389052
O	2.319749	0.397457	0.981148
H	1.802943	-0.353726	0.595193
O	1.002744	-1.302233	-2.773828
H	1.595244	-0.549624	-2.862447
H	0.102053	-0.911218	-2.821859
O	0.844789	-1.598316	-0.022033
H	0.978518	-1.558073	-0.991930
H	-0.053732	-1.233827	0.096973
O	0.648195	1.231533	2.911081
H	1.292302	0.936799	2.221760
H	0.338456	0.414289	3.314148

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	0.980469
O1	H3	0.962114
H4	O11	0.961788
O5	H9	0.988051
O5	H6	0.962594
O7	H10	0.962212
O7	H8	0.992176
O11	H12	0.990114
O13	H15	0.983079
O13	H14	0.961941
O16	H17	0.979900
O16	H18	0.976911
O19	H21	0.962439
O19	H20	0.988385

Solvation input


CPCM Dielectric	-0.06349303Eh
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	-534.00587710	Eh
Nuclear Repulsion	373.43259914	Eh
Electronic Energy	-907.43847625	Eh
One Electron Energy	-1479.90638001	Eh
Two Electron Energy	572.46790376	Eh
Potential Energy	-1064.69991921	Eh
Kinetic Energy	530.69404211	Eh
Virial Ratio	2.00624057

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.65138	-0.21764	-0.86902
y	-0.54283	0.09362	-0.44921
z	0.21064	0.02339	0.23404
μ [Debye]			2.55668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0058771	Eh
Dispersion correction	-0.00673158	Eh
Final Single Point Energy	-533.9570815	Eh
CPCM Dielectric	-0.06349303	Eh
Nuclear Repulsion	373.43259914	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