/6H2O/6Agua-solo/water CONF60

Title:	/6H2O/6Agua-solo/water CONF60_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498799
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12O6
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF60_orca
O	1.717589	-0.509968	-0.354682
H	1.674298	-0.316661	0.609428
H	1.193700	0.192362	-0.756363
H	0.702087	2.619867	0.591875
H	-0.800333	0.095802	-2.551904
H	0.401477	-2.906958	-1.808836
O	-1.942423	0.978194	0.254272
H	-1.747865	0.502234	-0.585846
O	1.454757	0.204498	2.253774
H	0.780001	-0.372926	2.629580
H	-2.087653	0.272270	0.895459
H	0.962859	1.020530	2.000004
O	-1.457862	-0.388654	-2.041970
H	-0.979101	-1.187674	-1.725853
O	0.116604	2.354704	1.310139
H	-0.617703	1.863843	0.865707
O	-0.006259	-2.477945	-1.051562
H	0.675772	-1.845290	-0.730462

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	0.963885
O1	H2	0.984251
H4	O15	0.963849
H5	O13	0.962847
H6	O17	0.961127
O7	H11	0.964646
O7	H8	0.984982
O9	H12	0.986038
O9	H10	0.964336
O13	H14	0.983654
O15	H16	0.988773
O17	H18	0.984136

Solvation input


CPCM Dielectric	-0.06954056Eh
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	-457.71267514	Eh
Nuclear Repulsion	287.33606428	Eh
Electronic Energy	-745.04873943	Eh
One Electron Energy	-1202.27778581	Eh
Two Electron Energy	457.22904638	Eh
Potential Energy	-912.58568910	Eh
Kinetic Energy	454.87301395	Eh
Virial Ratio	2.00624276

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.32689	-0.02985	0.29704
y	-0.31984	-0.00745	-0.32729
z	-1.08802	-0.03658	-1.12460
μ [Debye]			3.07135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71267514	Eh
Dispersion correction	-0.00565114	Eh
Final Single Point Energy	-457.67441255	Eh
CPCM Dielectric	-0.06954056	Eh
Nuclear Repulsion	287.33606428	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF60_orca
O	1.725179	-0.508682	-0.348599
H	1.661643	-0.322240	0.615895
H	1.201818	0.191218	-0.753475
H	0.693691	2.607217	0.575143
H	-0.798795	0.101829	-2.542453
H	0.391548	-2.908685	-1.810410
O	-1.946854	0.975885	0.252361
H	-1.739271	0.501836	-0.585802
O	1.458176	0.205326	2.262183
H	0.779350	-0.373401	2.623926
H	-2.082757	0.272260	0.895017
H	0.970488	1.021536	2.000203
O	-1.462062	-0.388635	-2.046494
H	-0.984013	-1.185799	-1.724253
O	0.118170	2.353039	1.303788
H	-0.630275	1.871953	0.875366
O	-0.003662	-2.472966	-1.049090
H	0.687575	-1.843462	-0.740548

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	0.963167
O1	H2	0.984401
H4	O15	0.962681
H5	O13	0.962524
H6	O17	0.962107
O7	H11	0.962582
O7	H8	0.985053
O9	H12	0.986241
O9	H10	0.962594
O13	H14	0.983789
O15	H16	0.987501
O17	H18	0.984521

Solvation input


CPCM Dielectric	-0.07013742Eh
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	-457.71274575	Eh
Nuclear Repulsion	287.20813771	Eh
Electronic Energy	-744.92088345	Eh
One Electron Energy	-1201.98440280	Eh
Two Electron Energy	457.06351935	Eh
Potential Energy	-912.59224513	Eh
Kinetic Energy	454.87949939	Eh
Virial Ratio	2.00622856

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.31056	-0.02823	0.28233
y	-0.32768	-0.00811	-0.33579
z	-1.09846	-0.03541	-1.13387
μ [Debye]			3.09028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71274575	Eh
Dispersion correction	-0.00565114	Eh
Final Single Point Energy	-457.67456353	Eh
CPCM Dielectric	-0.07013742	Eh
Nuclear Repulsion	287.20813771	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF60_orca
O	1.728949	-0.512009	-0.344710
H	1.672157	-0.318614	0.618483
H	1.211553	0.191443	-0.750499
H	0.688983	2.595210	0.559191
H	-0.796677	0.109360	-2.532022
H	0.387639	-2.906050	-1.812135
O	-1.952189	0.974190	0.253765
H	-1.745739	0.506233	-0.587939
O	1.457150	0.206507	2.267153
H	0.776573	-0.375304	2.618588
H	-2.080297	0.268868	0.894743
H	0.970979	1.022543	2.002402
O	-1.463775	-0.387374	-2.047575
H	-0.985403	-1.183281	-1.723077
O	0.118416	2.353591	1.295490
H	-0.631863	1.866845	0.879642
O	-0.004474	-2.471314	-1.048309
H	0.687977	-1.842608	-0.740428

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	0.962916
O1	H2	0.984057
H4	O15	0.962321
H5	O13	0.962524
H6	O17	0.962382
O7	H11	0.961636
O7	H8	0.984922
O9	H12	0.986088
O9	H10	0.961871
O13	H14	0.983670
O15	H16	0.986291
O17	H18	0.984657

Solvation input


CPCM Dielectric	-0.07042654Eh
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	-457.71272332	Eh
Nuclear Repulsion	287.12165866	Eh
Electronic Energy	-744.83438198	Eh
One Electron Energy	-1201.78958555	Eh
Two Electron Energy	456.95520357	Eh
Potential Energy	-912.59655989	Eh
Kinetic Energy	454.88383658	Eh
Virial Ratio	2.00621892

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.32273	-0.02570	0.29703
y	-0.32673	-0.01039	-0.33712
z	-1.10261	-0.03491	-1.13752
μ [Debye]			3.10873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71272332	Eh
Dispersion correction	-0.00564993	Eh
Final Single Point Energy	-457.67459942	Eh
CPCM Dielectric	-0.07042654	Eh
Nuclear Repulsion	287.12165866	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF60_orca
O	1.744182	-0.517759	-0.337281
H	1.685902	-0.323268	0.625297
H	1.237740	0.193426	-0.743799
H	0.682801	2.563359	0.518636
H	-0.789169	0.130235	-2.507697
H	0.380115	-2.896842	-1.814881
O	-1.968748	0.967117	0.260043
H	-1.760733	0.506715	-0.584833
O	1.455231	0.210493	2.277566
H	0.770810	-0.379110	2.608119
H	-2.079009	0.259438	0.901397
H	0.970194	1.023615	2.005721
O	-1.465397	-0.379500	-2.049025
H	-0.987811	-1.174375	-1.721696
O	0.120656	2.352053	1.271420
H	-0.640713	1.864848	0.879269
O	-0.005809	-2.463492	-1.047215
H	0.689747	-1.838695	-0.738274

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	0.963081
O1	H2	0.983758
H4	O15	0.962985
H5	O13	0.963065
H6	O17	0.962310
O7	H11	0.961406
O7	H8	0.984406
O9	H12	0.985052
O9	H10	0.961940
O13	H14	0.983392
O15	H16	0.985309
O17	H18	0.984690

Solvation input


CPCM Dielectric	-0.07116637Eh
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	-457.71263741	Eh
Nuclear Repulsion	286.90537684	Eh
Electronic Energy	-744.61801425	Eh
One Electron Energy	-1201.31812244	Eh
Two Electron Energy	456.70010819	Eh
Potential Energy	-912.59585486	Eh
Kinetic Energy	454.88321745	Eh
Virial Ratio	2.00622010

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.33265	-0.01987	0.31277
y	-0.34000	-0.01485	-0.35485
z	-1.10185	-0.03457	-1.13641
μ [Debye]			3.12876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71263741	Eh
Dispersion correction	-0.00564717	Eh
Final Single Point Energy	-457.67463955	Eh
CPCM Dielectric	-0.07116637	Eh
Nuclear Repulsion	286.90537684	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF60_orca
O	1.750339	-0.519479	-0.335063
H	1.691296	-0.325086	0.627191
H	1.247535	0.194105	-0.742230
H	0.683707	2.551928	0.505870
H	-0.786420	0.138028	-2.502083
H	0.378828	-2.892420	-1.814585
O	-1.976767	0.963648	0.265544
H	-1.767760	0.503464	-0.579019
O	1.453099	0.210249	2.280215
H	0.765933	-0.378201	2.607327
H	-2.082469	0.254990	0.907161
H	0.970070	1.022390	2.002787
O	-1.463273	-0.372745	-2.046872
H	-0.986490	-1.168764	-1.721165
O	0.120868	2.349638	1.260235
H	-0.641690	1.862300	0.871078
O	-0.006667	-2.459185	-1.046982
H	0.689865	-1.836590	-0.736637

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	0.963223
O1	H2	0.983467
H4	O15	0.962692
H5	O13	0.962412
H6	O17	0.962036
O7	H11	0.961791
O7	H8	0.984246
O9	H12	0.984813
O9	H10	0.962015
O13	H14	0.983389
O15	H16	0.985107
O17	H18	0.984426

Solvation input


CPCM Dielectric	-0.07133388Eh
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	-457.71262751	Eh
Nuclear Repulsion	286.91467034	Eh
Electronic Energy	-744.62729786	Eh
One Electron Energy	-1201.32866757	Eh
Two Electron Energy	456.70136971	Eh
Potential Energy	-912.59962580	Eh
Kinetic Energy	454.88699828	Eh
Virial Ratio	2.00621172

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.33894	-0.01855	0.32039
y	-0.34802	-0.01674	-0.36476
z	-1.10576	-0.03524	-1.14100
μ [Debye]			3.15181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71262751	Eh
Dispersion correction	-0.00564773	Eh
Final Single Point Energy	-457.67466084	Eh
CPCM Dielectric	-0.07133388	Eh
Nuclear Repulsion	286.91467034	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF60_orca
O	1.770922	-0.521745	-0.330062
H	1.703752	-0.332410	0.631937
H	1.272821	0.194467	-0.738237
H	0.687045	2.516822	0.460273
H	-0.774971	0.164964	-2.480861
H	0.373109	-2.880073	-1.812279
O	-1.998708	0.952886	0.284768
H	-1.790448	0.496374	-0.562145
O	1.444764	0.209300	2.285398
H	0.753808	-0.377529	2.607552
H	-2.097089	0.239190	0.922783
H	0.963018	1.017141	1.995982
O	-1.455681	-0.352032	-2.039364
H	-0.980136	-1.149512	-1.714769
O	0.126138	2.340365	1.222534
H	-0.645435	1.853665	0.847980
O	-0.007504	-2.444928	-1.043592
H	0.694643	-1.828642	-0.735122

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	0.963157
O1	H2	0.982752
H4	O15	0.962702
H5	O13	0.962066
H6	O17	0.961820
O7	H11	0.962343
O7	H8	0.984397
O9	H12	0.984098
O9	H10	0.962066
O13	H14	0.983605
O15	H16	0.986150
O17	H18	0.983856

Solvation input


CPCM Dielectric	-0.07177788Eh
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	-457.71260760	Eh
Nuclear Repulsion	287.04187964	Eh
Electronic Energy	-744.75448723	Eh
One Electron Energy	-1201.56292775	Eh
Two Electron Energy	456.80844052	Eh
Potential Energy	-912.59879250	Eh
Kinetic Energy	454.88618490	Eh
Virial Ratio	2.00621347

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.33315	-0.01674	0.31642
y	-0.37725	-0.02171	-0.39896
z	-1.11226	-0.03707	-1.14933
μ [Debye]			3.19524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.7126076	Eh
Dispersion correction	-0.00565356	Eh
Final Single Point Energy	-457.67469048	Eh
CPCM Dielectric	-0.07177788	Eh
Nuclear Repulsion	287.04187964	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF60_orca
O	1.778210	-0.522242	-0.327744
H	1.707623	-0.333121	0.633972
H	1.284307	0.196140	-0.737586
H	0.687080	2.493459	0.436294
H	-0.770575	0.180602	-2.466147
H	0.371150	-2.874429	-1.811560
O	-2.007668	0.948562	0.292612
H	-1.794164	0.494935	-0.554709
O	1.439407	0.207613	2.288416
H	0.741768	-0.374638	2.605526
H	-2.099698	0.233108	0.929732
H	0.964864	1.016664	1.989125
O	-1.453379	-0.343118	-2.034356
H	-0.977498	-1.141446	-1.712338
O	0.127168	2.334770	1.204217
H	-0.649625	1.846128	0.842487
O	-0.007468	-2.438038	-1.042393
H	0.698566	-1.826626	-0.732767

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	0.963319
O1	H2	0.982673
H4	O15	0.963530
H5	O13	0.962781
H6	O17	0.961981
O7	H11	0.962427
O7	H8	0.984538
O9	H12	0.984545
O9	H10	0.962432
O13	H14	0.983609
O15	H16	0.986421
O17	H18	0.983960

Solvation input


CPCM Dielectric	-0.07223231Eh
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	-457.71265148	Eh
Nuclear Repulsion	287.19611924	Eh
Electronic Energy	-744.90877072	Eh
One Electron Energy	-1201.85555820	Eh
Two Electron Energy	456.94678747	Eh
Potential Energy	-912.59462526	Eh
Kinetic Energy	454.88197378	Eh
Virial Ratio	2.00622288

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.34231	-0.01758	0.32474
y	-0.38648	-0.02485	-0.41133
z	-1.11493	-0.03932	-1.15425
μ [Debye]			3.22211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71265148	Eh
Dispersion correction	-0.00566335	Eh
Final Single Point Energy	-457.67470617	Eh
CPCM Dielectric	-0.07223231	Eh
Nuclear Repulsion	287.19611924	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF60_orca
O	1.778210	-0.522242	-0.327744
H	1.707623	-0.333121	0.633972
H	1.284307	0.196140	-0.737586
H	0.687080	2.493459	0.436294
H	-0.770575	0.180602	-2.466147
H	0.371150	-2.874429	-1.811560
O	-2.007668	0.948562	0.292612
H	-1.794164	0.494935	-0.554709
O	1.439407	0.207613	2.288416
H	0.741768	-0.374638	2.605526
H	-2.099698	0.233108	0.929732
H	0.964864	1.016664	1.989125
O	-1.453379	-0.343118	-2.034356
H	-0.977498	-1.141446	-1.712338
O	0.127168	2.334770	1.204217
H	-0.649625	1.846128	0.842487
O	-0.007468	-2.438038	-1.042393
H	0.698566	-1.826626	-0.732767

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	0.963319
O1	H2	0.982673
H4	O15	0.963530
H5	O13	0.962781
H6	O17	0.961981
O7	H11	0.962427
O7	H8	0.984538
O9	H12	0.984545
O9	H10	0.962432
O13	H14	0.983609
O15	H16	0.986421
O17	H18	0.983960

Solvation input


CPCM Dielectric	-0.07222966Eh
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	-457.71262839	Eh
Nuclear Repulsion	287.19611924	Eh
Electronic Energy	-744.90874763	Eh
One Electron Energy	-1201.85440759	Eh
Two Electron Energy	456.94565996	Eh
Potential Energy	-912.59316712	Eh
Kinetic Energy	454.88053874	Eh
Virial Ratio	2.00622601

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.34231	-0.01768	0.32464
y	-0.38648	-0.02478	-0.41127
z	-1.11493	-0.03933	-1.15425
μ [Debye]			3.22200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71262839	Eh
Dispersion correction	-0.00566335	Eh
Final Single Point Energy	-457.67468308	Eh
CPCM Dielectric	-0.07222966	Eh
Nuclear Repulsion	287.19611924	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