/7H2O/7H2O-solo/water CONF161

Title:	/7H2O/7H2O-solo/water CONF161_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496049
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 CONF161_orca
O	-1.347582	0.360920	-2.047296
H	-0.906151	1.155540	-2.377392
H	-0.618977	-0.183627	-1.676852
H	1.146345	1.800248	0.505051
O	-1.121792	-1.314082	1.419880
H	-1.605076	-0.500386	1.172711
O	-2.199352	1.038725	0.421982
H	-1.980072	0.848261	-0.521237
H	-1.688455	-2.032502	1.117513
H	-3.127251	1.292389	0.440322
O	1.823239	1.396468	-0.085758
H	2.567683	1.189927	0.494224
O	2.615829	-2.959120	-0.695644
H	1.939301	-2.256741	-0.696755
H	2.493033	-3.407311	-1.535818
O	0.651997	-0.977929	-0.690339
H	1.117893	-0.139691	-0.459303
H	0.086573	-1.168042	0.089266
O	-0.116114	2.414881	1.565650
H	0.038177	1.898948	2.367492
H	-0.912407	2.004984	1.169835

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	0.982153
O1	H2	0.967081
H4	O11	0.985027
O5	H9	0.963670
O5	H6	0.978140
O7	H8	0.986926
O7	H10	0.962122
O11	H12	0.966041
O13	H15	0.960128
O13	H14	0.975206
O16	H17	0.986448
O16	H18	0.981647
O19	H20	0.965890
O19	H21	0.979167

Solvation input


CPCM Dielectric	-0.06948616Eh
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	-534.00183270	Eh
Nuclear Repulsion	376.71393690	Eh
Electronic Energy	-910.71576960	Eh
One Electron Energy	-1486.18605177	Eh
Two Electron Energy	575.47028217	Eh
Potential Energy	-1064.65980960	Eh
Kinetic Energy	530.65797690	Eh
Virial Ratio	2.00630134

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.71619	-0.49630	-2.21249
y	0.48466	0.43876	0.92342
z	0.25978	0.12606	0.38585
μ [Debye]			6.17227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0018327	Eh
Dispersion correction	-0.00696187	Eh
Final Single Point Energy	-533.95411781	Eh
CPCM Dielectric	-0.06948616	Eh
Nuclear Repulsion	376.7139369	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF161_orca
O	-1.347192	0.361774	-2.045429
H	-0.909830	1.153467	-2.376513
H	-0.616427	-0.180574	-1.677014
H	1.151972	1.795897	0.509712
O	-1.123732	-1.315993	1.419626
H	-1.607058	-0.503963	1.169970
O	-2.199778	1.036555	0.423439
H	-1.980360	0.848354	-0.520533
H	-1.689205	-2.033274	1.116749
H	-3.127710	1.290376	0.442988
O	1.828203	1.397117	-0.082780
H	2.567113	1.188179	0.497271
O	2.618218	-2.953524	-0.698463
H	1.930928	-2.261676	-0.697418
H	2.492833	-3.407235	-1.535193
O	0.652450	-0.975932	-0.688455
H	1.118455	-0.136496	-0.461874
H	0.088118	-1.163592	0.092256
O	-0.115179	2.412887	1.557513
H	0.037204	1.909874	2.364422
H	-0.912170	1.999636	1.167257

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	0.981778
O1	H2	0.963161
H4	O11	0.983545
O5	H9	0.962282
O5	H6	0.977407
O7	H8	0.987242
O7	H10	0.962219
O11	H12	0.962342
O13	H14	0.975204
O13	H15	0.960048
O16	H17	0.986485
O16	H18	0.981426
O19	H20	0.962987
O19	H21	0.978913

Solvation input


CPCM Dielectric	-0.06944528Eh
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	-534.00194666	Eh
Nuclear Repulsion	376.88419063	Eh
Electronic Energy	-910.88613729	Eh
One Electron Energy	-1486.51620389	Eh
Two Electron Energy	575.63006660	Eh
Potential Energy	-1064.69589907	Eh
Kinetic Energy	530.69395241	Eh
Virial Ratio	2.00623334

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.73307	-0.49865	-2.23172
y	0.47712	0.43749	0.91460
z	0.26733	0.12584	0.39318
μ [Debye]			6.21140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00194666	Eh
Dispersion correction	-0.00696408	Eh
Final Single Point Energy	-533.95423965	Eh
CPCM Dielectric	-0.06944528	Eh
Nuclear Repulsion	376.88419063	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF161_orca
O	-1.348169	0.363167	-2.043903
H	-0.910733	1.153492	-2.373909
H	-0.618658	-0.179934	-1.674750
H	1.155914	1.798607	0.505965
O	-1.124280	-1.318807	1.418295
H	-1.608298	-0.506766	1.170980
O	-2.199744	1.033862	0.425604
H	-1.982319	0.844041	-0.518743
H	-1.690998	-2.034570	1.115578
H	-3.127766	1.287346	0.447452
O	1.835616	1.396973	-0.080022
H	2.567800	1.189484	0.507067
O	2.608452	-2.959246	-0.694261
H	1.931533	-2.257457	-0.699716
H	2.493522	-3.400412	-1.539178
O	0.654249	-0.971861	-0.688294
H	1.120429	-0.135032	-0.453606
H	0.086559	-1.165558	0.088357
O	-0.114206	2.413100	1.549642
H	0.037463	1.913550	2.357330
H	-0.909507	1.997861	1.157657

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	0.981539
O1	H2	0.961700
H4	O11	0.983202
O5	H9	0.961833
O5	H6	0.977164
O7	H8	0.987470
O7	H10	0.962266
O11	H12	0.961155
O13	H15	0.960063
O13	H14	0.975068
O16	H17	0.986248
O16	H18	0.981314
O19	H20	0.961724
O19	H21	0.979071

Solvation input


CPCM Dielectric	-0.06949947Eh
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	-534.00196250	Eh
Nuclear Repulsion	376.97288710	Eh
Electronic Energy	-910.97484960	Eh
One Electron Energy	-1486.67865920	Eh
Two Electron Energy	575.70380960	Eh
Potential Energy	-1064.70145800	Eh
Kinetic Energy	530.69949550	Eh
Virial Ratio	2.00622286

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.73039	-0.49754	-2.22794
y	0.49132	0.43848	0.92980
z	0.26333	0.12439	0.38772
μ [Debye]			6.21497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0019625	Eh
Dispersion correction	-0.00696661	Eh
Final Single Point Energy	-533.95424471	Eh
CPCM Dielectric	-0.06949947	Eh
Nuclear Repulsion	376.9728871	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF161_orca
O	-1.348606	0.363094	-2.042745
H	-0.912637	1.154158	-2.373551
H	-0.618119	-0.178880	-1.673960
H	1.158158	1.798283	0.506408
O	-1.125788	-1.320895	1.418268
H	-1.609433	-0.508644	1.170726
O	-2.200287	1.032058	0.426389
H	-1.982516	0.843883	-0.518246
H	-1.691984	-2.036338	1.113531
H	-3.128143	1.286074	0.448556
O	1.838986	1.396313	-0.078215
H	2.569715	1.188318	0.510908
O	2.611340	-2.955109	-0.697444
H	1.929710	-2.257732	-0.698035
H	2.488667	-3.401267	-1.538565
O	0.654088	-0.971183	-0.687160
H	1.122261	-0.134668	-0.455275
H	0.088014	-1.162923	0.091031
O	-0.114432	2.413346	1.544999
H	0.037823	1.917463	2.355016
H	-0.909945	1.996485	1.154913

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	0.981504
O1	H2	0.961917
H4	O11	0.983306
O5	H9	0.961926
O5	H6	0.977211
O7	H8	0.987507
O7	H10	0.962254
O11	H12	0.961401
O13	H15	0.959995
O13	H14	0.975169
O16	H17	0.986263
O16	H18	0.981216
O19	H20	0.961878
O19	H21	0.979174

Solvation input


CPCM Dielectric	-0.06951501Eh
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	-534.00193544	Eh
Nuclear Repulsion	376.98291987	Eh
Electronic Energy	-910.98485530	Eh
One Electron Energy	-1486.69968877	Eh
Two Electron Energy	575.71483347	Eh
Potential Energy	-1064.69899396	Eh
Kinetic Energy	530.69705852	Eh
Virial Ratio	2.00622743

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.73883	-0.49916	-2.23799
y	0.49023	0.43781	0.92804
z	0.27075	0.12455	0.39530
μ [Debye]			6.23964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00193544	Eh
Dispersion correction	-0.00696655	Eh
Final Single Point Energy	-533.95420348	Eh
CPCM Dielectric	-0.06951501	Eh
Nuclear Repulsion	376.98291987	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF161_orca
O	-1.350011	0.362462	-2.039823
H	-0.918338	1.156253	-2.372886
H	-0.615816	-0.176232	-1.673333
H	1.164266	1.795731	0.510944
O	-1.127881	-1.325044	1.417754
H	-1.611478	-0.512931	1.168756
O	-2.201649	1.028710	0.427781
H	-1.984077	0.843228	-0.517452
H	-1.693382	-2.041251	1.112318
H	-3.129214	1.283491	0.451168
O	1.846027	1.395850	-0.074602
H	2.576444	1.184595	0.515299
O	2.604158	-2.957133	-0.694842
H	1.922013	-2.260008	-0.698984
H	2.494743	-3.394989	-1.542487
O	0.654306	-0.968952	-0.685126
H	1.124628	-0.132131	-0.458173
H	0.090929	-1.158169	0.095531
O	-0.114979	2.414984	1.533980
H	0.038641	1.928618	2.350656
H	-0.912445	1.994742	1.151078

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	0.981605
O1	H2	0.963004
H4	O11	0.983650
O5	H9	0.962307
O5	H6	0.977442
O7	H8	0.987525
O7	H10	0.962204
O11	H12	0.962352
O13	H15	0.960308
O13	H14	0.975357
O16	H17	0.986397
O16	H18	0.981133
O19	H20	0.962866
O19	H21	0.979372

Solvation input


CPCM Dielectric	-0.06956593Eh
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	-534.00204207	Eh
Nuclear Repulsion	377.00064319	Eh
Electronic Energy	-911.00268527	Eh
One Electron Energy	-1486.75231124	Eh
Two Electron Energy	575.74962597	Eh
Potential Energy	-1064.69024960	Eh
Kinetic Energy	530.68820752	Eh
Virial Ratio	2.00624441

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.72551	-0.50133	-2.22684
y	0.50707	0.43927	0.94634
z	0.26818	0.12276	0.39094
μ [Debye]			6.22984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00204207	Eh
Dispersion correction	-0.00696432	Eh
Final Single Point Energy	-533.95426574	Eh
CPCM Dielectric	-0.06956593	Eh
Nuclear Repulsion	377.00064319	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF161_orca
O	-1.350985	0.363689	-2.038644
H	-0.919205	1.157631	-2.370878
H	-0.617125	-0.175262	-1.671654
H	1.166694	1.797447	0.507417
O	-1.128388	-1.327529	1.416521
H	-1.613310	-0.515894	1.168387
O	-2.202008	1.026591	0.429034
H	-1.986313	0.839441	-0.516434
H	-1.693140	-2.044360	1.111196
H	-3.129438	1.281774	0.453969
O	1.852539	1.394712	-0.071916
H	2.578247	1.183181	0.523753
O	2.604762	-2.954445	-0.697560
H	1.920559	-2.259108	-0.697512
H	2.490093	-3.394192	-1.543291
O	0.655699	-0.966315	-0.685233
H	1.125593	-0.131391	-0.450763
H	0.088865	-1.160942	0.091658
O	-0.113943	2.416852	1.526969
H	0.038704	1.935856	2.346916
H	-0.911004	1.994079	1.145623

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	0.981682
O1	H2	0.962890
H4	O11	0.983974
O5	H9	0.962297
O5	H6	0.977482
O7	H8	0.987653
O7	H10	0.962220
O11	H12	0.962403
O13	H14	0.975514
O13	H15	0.960098
O16	H17	0.986344
O16	H18	0.981193
O19	H20	0.962794
O19	H21	0.979524

Solvation input


CPCM Dielectric	-0.06962384Eh
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	-534.00205351	Eh
Nuclear Repulsion	376.99781726	Eh
Electronic Energy	-910.99987077	Eh
One Electron Energy	-1486.74804292	Eh
Two Electron Energy	575.74817214	Eh
Potential Energy	-1064.69186982	Eh
Kinetic Energy	530.68981631	Eh
Virial Ratio	2.00624138

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.74474	-0.50259	-2.24733
y	0.50037	0.43905	0.93942
z	0.28304	0.12316	0.40620
μ [Debye]			6.27675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00205351	Eh
Dispersion correction	-0.00696383	Eh
Final Single Point Energy	-533.95426786	Eh
CPCM Dielectric	-0.06962384	Eh
Nuclear Repulsion	376.99781726	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF161_orca
O	-1.350985	0.363689	-2.038644
H	-0.919205	1.157631	-2.370878
H	-0.617125	-0.175262	-1.671654
H	1.166694	1.797447	0.507417
O	-1.128388	-1.327529	1.416521
H	-1.613310	-0.515894	1.168387
O	-2.202008	1.026591	0.429034
H	-1.986313	0.839441	-0.516434
H	-1.693140	-2.044360	1.111196
H	-3.129438	1.281774	0.453969
O	1.852539	1.394712	-0.071916
H	2.578247	1.183181	0.523753
O	2.604762	-2.954445	-0.697560
H	1.920559	-2.259108	-0.697512
H	2.490093	-3.394192	-1.543291
O	0.655699	-0.966315	-0.685233
H	1.125593	-0.131391	-0.450763
H	0.088865	-1.160942	0.091658
O	-0.113943	2.416852	1.526969
H	0.038704	1.935856	2.346916
H	-0.911004	1.994079	1.145623

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	0.981682
O1	H2	0.962890
H4	O11	0.983974
O5	H9	0.962297
O5	H6	0.977482
O7	H8	0.987653
O7	H10	0.962220
O11	H12	0.962403
O13	H14	0.975514
O13	H15	0.960098
O16	H17	0.986344
O16	H18	0.981193
O19	H20	0.962794
O19	H21	0.979524

Solvation input


CPCM Dielectric	-0.06963085Eh
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	-534.00204236	Eh
Nuclear Repulsion	376.99781726	Eh
Electronic Energy	-910.99985962	Eh
One Electron Energy	-1486.74744815	Eh
Two Electron Energy	575.74758852	Eh
Potential Energy	-1064.69116017	Eh
Kinetic Energy	530.68911781	Eh
Virial Ratio	2.00624268

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.74474	-0.50257	-2.24731
y	0.50037	0.43945	0.93983
z	0.28304	0.12279	0.40583
μ [Debye]			6.27694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00204236	Eh
Dispersion correction	-0.00696383	Eh
Final Single Point Energy	-533.95425671	Eh
CPCM Dielectric	-0.06963085	Eh
Nuclear Repulsion	376.99781726	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