/7H2O/7H2O-solo/water CONF40

Title:	/7H2O/7H2O-solo/water CONF40_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496097
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 CONF40_orca
O	-2.038923	-1.025603	0.527411
H	-2.791053	-1.625914	0.522283
H	-1.289555	-1.509844	0.115471
H	1.228606	-1.034306	0.769729
O	-0.829971	0.434601	2.534576
H	-0.993031	1.336027	2.235591
O	-1.482371	1.396396	-0.806700
H	-1.828080	0.581546	-0.399966
H	-1.351573	-0.118052	1.921836
H	-0.809164	1.689635	-0.184285
O	1.564141	-0.342886	1.362692
H	0.759387	0.000320	1.803177
O	2.371622	1.344416	-0.595466
H	2.086718	0.788491	0.170105
H	1.908615	2.180443	-0.471549
O	0.229472	-1.976384	-0.605373
H	0.364687	-1.292361	-1.305719
H	0.345603	-2.830472	-1.032850
O	0.542894	0.111604	-2.292770
H	-0.238858	0.579914	-1.941403
H	1.278539	0.536419	-1.804511

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	0.982719
O1	H2	0.962340
H4	O11	0.970696
O5	H9	0.976189
O5	H6	0.963613
O7	H10	0.962599
O7	H8	0.974129
O11	H12	0.979513
O13	H15	0.963676
O13	H14	0.988090
O16	H17	0.988259
O16	H18	0.962127
O19	H21	0.979815
O19	H20	0.976683

Solvation input


CPCM Dielectric	-0.07305452Eh
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	-534.00969191	Eh
Nuclear Repulsion	396.27126469	Eh
Electronic Energy	-930.28095660	Eh
One Electron Energy	-1524.52426923	Eh
Two Electron Energy	594.24331263	Eh
Potential Energy	-1064.65954058	Eh
Kinetic Energy	530.64984868	Eh
Virial Ratio	2.00633156

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.70042	-0.32427	-2.02469
y	-0.50145	-0.21058	-0.71203
z	0.12416	0.10903	0.23319
μ [Debye]			5.48741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00969191	Eh
Dispersion correction	-0.00789706	Eh
Final Single Point Energy	-533.95786858	Eh
CPCM Dielectric	-0.07305452	Eh
Nuclear Repulsion	396.27126469	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF40_orca
O	-2.037656	-1.025568	0.525462
H	-2.790408	-1.624549	0.517122
H	-1.287395	-1.510497	0.115946
H	1.227350	-1.037745	0.774962
O	-0.829669	0.435949	2.534680
H	-0.986607	1.335412	2.230028
O	-1.483783	1.394092	-0.810580
H	-1.825952	0.582297	-0.395287
H	-1.354094	-0.117178	1.923447
H	-0.817964	1.701805	-0.185980
O	1.566211	-0.343509	1.362571
H	0.763920	-0.000902	1.807714
O	2.368910	1.347102	-0.596681
H	2.096135	0.782253	0.164825
H	1.896812	2.175129	-0.463452
O	0.232521	-1.975007	-0.604154
H	0.360091	-1.290917	-1.305938
H	0.345847	-2.828816	-1.032824
O	0.544196	0.110581	-2.292870
H	-0.238889	0.577912	-1.944045
H	1.278147	0.536143	-1.802658

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	0.982726
O1	H2	0.962020
H4	O11	0.970605
O5	H9	0.977024
O5	H6	0.962536
O7	H10	0.963394
O7	H8	0.973940
O11	H12	0.979389
O13	H15	0.962422
O13	H14	0.986586
O16	H17	0.988309
O16	H18	0.962076
O19	H21	0.979844
O19	H20	0.976370

Solvation input


CPCM Dielectric	-0.07296504Eh
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	-534.00973300	Eh
Nuclear Repulsion	396.28484225	Eh
Electronic Energy	-930.29457524	Eh
One Electron Energy	-1524.55354838	Eh
Two Electron Energy	594.25897314	Eh
Potential Energy	-1064.66378195	Eh
Kinetic Energy	530.65404895	Eh
Virial Ratio	2.00632368

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.71006	-0.32222	-2.03228
y	-0.50519	-0.20815	-0.71334
z	0.13901	0.10748	0.24649
μ [Debye]			5.51035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.009733	Eh
Dispersion correction	-0.00789428	Eh
Final Single Point Energy	-533.95791912	Eh
CPCM Dielectric	-0.07296504	Eh
Nuclear Repulsion	396.28484225	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF40_orca
O	-2.034985	-1.023211	0.523042
H	-2.790184	-1.618559	0.506663
H	-1.284970	-1.508185	0.113082
H	1.230865	-1.044189	0.780984
O	-0.827707	0.439137	2.536319
H	-0.972977	1.334931	2.217608
O	-1.493381	1.394987	-0.815710
H	-1.821144	0.580301	-0.394027
H	-1.352466	-0.116709	1.926697
H	-0.835049	1.721937	-0.191517
O	1.573367	-0.352320	1.369168
H	0.771674	-0.004128	1.810317
O	2.363744	1.347217	-0.594359
H	2.097632	0.773348	0.159813
H	1.876835	2.164646	-0.455744
O	0.235330	-1.974163	-0.600963
H	0.371568	-1.288329	-1.299702
H	0.343743	-2.826932	-1.032874
O	0.541930	0.109270	-2.290423
H	-0.241632	0.577260	-1.944411
H	1.275583	0.537670	-1.801639

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	0.982746
O1	H2	0.961786
H4	O11	0.970541
O5	H9	0.977740
O5	H6	0.961835
O7	H10	0.964321
O7	H8	0.974145
O11	H12	0.979062
O13	H15	0.961501
O13	H14	0.984336
O16	H17	0.988517
O16	H18	0.962037
O19	H21	0.980144
O19	H20	0.976068

Solvation input


CPCM Dielectric	-0.07342795Eh
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	-534.00972212	Eh
Nuclear Repulsion	396.18335327	Eh
Electronic Energy	-930.19307538	Eh
One Electron Energy	-1524.32440740	Eh
Two Electron Energy	594.13133202	Eh
Potential Energy	-1064.66874923	Eh
Kinetic Energy	530.65902711	Eh
Virial Ratio	2.00631421

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.70394	-0.31697	-2.02091
y	-0.49839	-0.20597	-0.70437
z	0.11745	0.10215	0.21960
μ [Debye]			5.46838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00972212	Eh
Dispersion correction	-0.00789113	Eh
Final Single Point Energy	-533.95796444	Eh
CPCM Dielectric	-0.07342795	Eh
Nuclear Repulsion	396.18335327	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF40_orca
O	-2.030960	-1.020001	0.520512
H	-2.788675	-1.612146	0.496811
H	-1.280107	-1.506318	0.113305
H	1.237019	-1.051611	0.785449
O	-0.824597	0.442883	2.535925
H	-0.962442	1.336620	2.207219
O	-1.502939	1.396439	-0.821040
H	-1.822242	0.580033	-0.395217
H	-1.348373	-0.114863	1.927643
H	-0.848603	1.734277	-0.198751
O	1.580986	-0.362207	1.375689
H	0.779196	-0.011067	1.813722
O	2.357731	1.348024	-0.591024
H	2.099674	0.769489	0.161762
H	1.859207	2.158353	-0.449415
O	0.239948	-1.973244	-0.598286
H	0.366850	-1.287181	-1.298962
H	0.343527	-2.825778	-1.031955
O	0.540969	0.108504	-2.288343
H	-0.242879	0.576615	-1.943087
H	1.274531	0.537153	-1.799605

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	0.982905
O1	H2	0.961940
H4	O11	0.970554
O5	H9	0.977460
O5	H6	0.962193
O7	H10	0.964123
O7	H8	0.974576
O11	H12	0.978795
O13	H15	0.961880
O13	H14	0.983861
O16	H17	0.988804
O16	H18	0.962087
O19	H21	0.980162
O19	H20	0.976088

Solvation input


CPCM Dielectric	-0.07375649Eh
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	-534.00972787	Eh
Nuclear Repulsion	396.09077600	Eh
Electronic Energy	-930.10050387	Eh
One Electron Energy	-1524.12605360	Eh
Two Electron Energy	594.02554972	Eh
Potential Energy	-1064.66825569	Eh
Kinetic Energy	530.65852783	Eh
Virial Ratio	2.00631517

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.71099	-0.31196	-2.02295
y	-0.49710	-0.20528	-0.70238
z	0.10159	0.09852	0.20012
μ [Debye]			5.46677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00972787	Eh
Dispersion correction	-0.00788736	Eh
Final Single Point Energy	-533.95800257	Eh
CPCM Dielectric	-0.07375649	Eh
Nuclear Repulsion	396.090776	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF40_orca
O	-2.020953	-1.010742	0.514886
H	-2.785094	-1.594492	0.472116
H	-1.269130	-1.499588	0.111628
H	1.252503	-1.072368	0.794690
O	-0.813303	0.454060	2.531655
H	-0.934793	1.343638	2.182486
O	-1.526934	1.398394	-0.835872
H	-1.830419	0.580642	-0.398868
H	-1.337224	-0.106592	1.927959
H	-0.881844	1.760015	-0.218252
O	1.600913	-0.388670	1.389327
H	0.800752	-0.032703	1.824957
O	2.340070	1.352284	-0.581150
H	2.106701	0.761898	0.171252
H	1.813701	2.145273	-0.430436
O	0.247719	-1.973409	-0.592672
H	0.369659	-1.285738	-1.293509
H	0.340844	-2.825139	-1.030602
O	0.535680	0.106027	-2.282552
H	-0.249131	0.575998	-1.941790
H	1.268244	0.535174	-1.792819

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	0.983273
O1	H2	0.962551
H4	O11	0.970786
O5	H9	0.976357
O5	H6	0.963342
O7	H10	0.963517
O7	H8	0.975599
O11	H12	0.978133
O13	H15	0.963644
O13	H14	0.984442
O16	H17	0.989411
O16	H18	0.962236
O19	H21	0.980130
O19	H20	0.976176

Solvation input


CPCM Dielectric	-0.07419106Eh
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	-534.00972545	Eh
Nuclear Repulsion	395.90719930	Eh
Electronic Energy	-929.91692474	Eh
One Electron Energy	-1523.74219661	Eh
Two Electron Energy	593.82527186	Eh
Potential Energy	-1064.66082334	Eh
Kinetic Energy	530.65109789	Eh
Virial Ratio	2.00632926

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.71600	-0.30153	-2.01753
y	-0.49099	-0.20439	-0.69538
z	0.07622	0.09090	0.16712
μ [Debye]			5.44082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00972545	Eh
Dispersion correction	-0.00787736	Eh
Final Single Point Energy	-533.95806341	Eh
CPCM Dielectric	-0.07419106	Eh
Nuclear Repulsion	395.9071993	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF40_orca
O	-2.022364	-1.010389	0.514536
H	-2.784361	-1.596405	0.476682
H	-1.270647	-1.498625	0.110331
H	1.253654	-1.071550	0.792128
O	-0.810291	0.453704	2.528786
H	-0.937893	1.345141	2.189450
O	-1.525483	1.398192	-0.835448
H	-1.834567	0.580967	-0.402590
H	-1.336253	-0.104056	1.924388
H	-0.877310	1.750668	-0.217187
O	1.600581	-0.387770	1.387541
H	0.800045	-0.032256	1.822958
O	2.340834	1.351193	-0.578474
H	2.099315	0.765716	0.174851
H	1.824463	2.149751	-0.431343
O	0.245939	-1.974314	-0.593639
H	0.369548	-1.287231	-1.294546
H	0.341677	-2.826467	-1.029898
O	0.535407	0.106470	-2.282512
H	-0.250756	0.574656	-1.942178
H	1.266416	0.536570	-1.791405

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	0.983277
O1	H2	0.962022
H4	O11	0.970788
O5	H9	0.976232
O5	H6	0.962336
O7	H10	0.962608
O7	H8	0.975067
O11	H12	0.978180
O13	H15	0.962279
O13	H14	0.984182
O16	H17	0.989259
O16	H18	0.962108
O19	H21	0.980075
O19	H20	0.976257

Solvation input


CPCM Dielectric	-0.07399535Eh
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	-534.00974146	Eh
Nuclear Repulsion	396.00436730	Eh
Electronic Energy	-930.01410876	Eh
One Electron Energy	-1523.93941975	Eh
Two Electron Energy	593.92531098	Eh
Potential Energy	-1064.67082210	Eh
Kinetic Energy	530.66108064	Eh
Virial Ratio	2.00631036

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.71959	-0.30308	-2.02267
y	-0.48884	-0.20539	-0.69423
z	0.08329	0.09388	0.17716
μ [Debye]			5.45424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00974146	Eh
Dispersion correction	-0.00787902	Eh
Final Single Point Energy	-533.95806993	Eh
CPCM Dielectric	-0.07399535	Eh
Nuclear Repulsion	396.0043673	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF40_orca
O	-2.022364	-1.010389	0.514536
H	-2.784361	-1.596405	0.476682
H	-1.270647	-1.498625	0.110331
H	1.253654	-1.071550	0.792128
O	-0.810291	0.453704	2.528786
H	-0.937893	1.345141	2.189450
O	-1.525483	1.398192	-0.835448
H	-1.834567	0.580967	-0.402590
H	-1.336253	-0.104056	1.924388
H	-0.877310	1.750668	-0.217187
O	1.600581	-0.387770	1.387541
H	0.800045	-0.032256	1.822958
O	2.340834	1.351193	-0.578474
H	2.099315	0.765716	0.174851
H	1.824463	2.149751	-0.431343
O	0.245939	-1.974314	-0.593639
H	0.369548	-1.287231	-1.294546
H	0.341677	-2.826467	-1.029898
O	0.535407	0.106470	-2.282512
H	-0.250756	0.574656	-1.942178
H	1.266416	0.536570	-1.791405

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	0.983277
O1	H2	0.962022
H4	O11	0.970788
O5	H9	0.976232
O5	H6	0.962336
O7	H10	0.962608
O7	H8	0.975067
O11	H12	0.978180
O13	H15	0.962279
O13	H14	0.984182
O16	H17	0.989259
O16	H18	0.962108
O19	H21	0.980075
O19	H20	0.976257

Solvation input


CPCM Dielectric	-0.07399679Eh
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	-534.00971077	Eh
Nuclear Repulsion	396.00436730	Eh
Electronic Energy	-930.01407807	Eh
One Electron Energy	-1523.93783744	Eh
Two Electron Energy	593.92375937	Eh
Potential Energy	-1064.66879831	Eh
Kinetic Energy	530.65908754	Eh
Virial Ratio	2.00631408

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.71959	-0.30328	-2.02287
y	-0.48884	-0.20520	-0.69404
z	0.08329	0.09400	0.17728
μ [Debye]			5.45457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00971077	Eh
Dispersion correction	-0.00787902	Eh
Final Single Point Energy	-533.95803924	Eh
CPCM Dielectric	-0.07399679	Eh
Nuclear Repulsion	396.0043673	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