/7H2O/7H2O-solo/water CONF6

Title:	/7H2O/7H2O-solo/water CONF6_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496127
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 CONF6_orca
O	1.276285	1.277281	-1.067978
H	1.809632	1.833825	-1.643166
H	0.954315	1.861347	-0.343003
H	-0.418632	0.587522	-1.578942
O	-1.596365	0.636501	1.207086
H	-1.012338	-0.073172	1.576637
O	0.090059	-1.237401	2.093606
H	0.748128	-1.249122	1.357773
H	-2.368811	0.672039	1.779575
H	-0.385770	-2.068294	1.995823
O	-1.292574	0.158552	-1.564620
H	-1.579208	0.284883	-0.642558
O	1.758626	-1.306526	-0.043383
H	1.100987	-1.784145	-0.590784
H	1.715506	-0.393933	-0.381973
O	-0.329948	-2.400575	-1.493877
H	-0.013969	-2.580473	-2.384377
H	-0.744203	-1.510565	-1.555684
O	0.172765	2.703591	0.960256
H	-0.289709	3.425060	0.522616
H	-0.522492	2.032131	1.129612

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	0.985082
O1	H2	0.961791
H4	O11	0.973650
O5	H9	0.962122
O5	H6	0.990601
O7	H8	0.987240
O7	H10	0.962475
O11	H12	0.973816
O13	H15	0.974335
O13	H14	0.979927
O16	H18	0.983639
O16	H17	0.961871
O19	H20	0.962252
O19	H21	0.981286

Solvation input


CPCM Dielectric	-0.06047605Eh
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	-534.01030319	Eh
Nuclear Repulsion	393.45025353	Eh
Electronic Energy	-927.46055672	Eh
One Electron Energy	-1520.00335845	Eh
Two Electron Energy	592.54280173	Eh
Potential Energy	-1064.67891092	Eh
Kinetic Energy	530.66860773	Eh
Virial Ratio	2.00629714

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.96908	-0.09703	-1.06611
y	1.14388	0.23543	1.37930
z	-0.78295	0.12511	-0.65783
μ [Debye]			4.73608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01030319	Eh
Dispersion correction	-0.00754301	Eh
Final Single Point Energy	-533.95821143	Eh
CPCM Dielectric	-0.06047605	Eh
Nuclear Repulsion	393.45025353	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF6_orca
O	1.275571	1.277224	-1.068476
H	1.809479	1.833877	-1.643038
H	0.955871	1.860258	-0.341645
H	-0.418655	0.585966	-1.579670
O	-1.596524	0.636407	1.207203
H	-1.012077	-0.072719	1.577076
O	0.090113	-1.237064	2.093554
H	0.748244	-1.250084	1.357774
H	-2.368662	0.672228	1.780056
H	-0.385436	-2.068370	1.997347
O	-1.293906	0.159599	-1.564676
H	-1.577999	0.283724	-0.641548
O	1.758089	-1.306799	-0.043480
H	1.098601	-1.783882	-0.589255
H	1.715949	-0.394460	-0.382860
O	-0.331335	-2.400702	-1.495294
H	-0.010848	-2.577170	-2.384906
H	-0.743847	-1.509724	-1.555394
O	0.172410	2.703928	0.959682
H	-0.290452	3.424295	0.520677
H	-0.522300	2.031995	1.129511

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	0.985099
O1	H2	0.961791
H4	O11	0.973693
O5	H9	0.962102
O5	H6	0.990578
O7	H8	0.987258
O7	H10	0.962534
O11	H12	0.973797
O13	H15	0.974329
O13	H14	0.980002
O16	H18	0.983677
O16	H17	0.961906
O19	H20	0.962235
O19	H21	0.981304

Solvation input


CPCM Dielectric	-0.06051139Eh
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	-534.01028372	Eh
Nuclear Repulsion	393.43324851	Eh
Electronic Energy	-927.44353224	Eh
One Electron Energy	-1519.96215873	Eh
Two Electron Energy	592.51862649	Eh
Potential Energy	-1064.67797395	Eh
Kinetic Energy	530.66769022	Eh
Virial Ratio	2.00629884

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.95802	-0.09603	-1.05405
y	1.14096	0.23511	1.37606
z	-0.77651	0.12570	-0.65081
μ [Debye]			4.70618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01028372	Eh
Dispersion correction	-0.00754365	Eh
Final Single Point Energy	-533.95819512	Eh
CPCM Dielectric	-0.06051139	Eh
Nuclear Repulsion	393.43324851	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF6_orca
O	1.276418	1.276901	-1.068108
H	1.809803	1.833218	-1.643482
H	0.954312	1.861247	-0.343425
H	-0.418943	0.587112	-1.579257
O	-1.596396	0.636239	1.207324
H	-1.012209	-0.073211	1.577020
O	0.089947	-1.237460	2.093983
H	0.748020	-1.249493	1.358134
H	-2.368593	0.672124	1.780109
H	-0.385567	-2.068633	1.996781
O	-1.293264	0.158903	-1.564297
H	-1.578839	0.284837	-0.641850
O	1.758078	-1.306837	-0.042957
H	1.099985	-1.783880	-0.590359
H	1.715953	-0.394273	-0.381732
O	-0.330223	-2.400296	-1.494910
H	-0.012205	-2.577988	-2.385149
H	-0.744089	-1.510030	-1.555453
O	0.172586	2.703532	0.959667
H	-0.289985	3.424586	0.521452
H	-0.522501	2.031927	1.129147

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	0.985078
O1	H2	0.961792
H4	O11	0.973665
O5	H9	0.962112
O5	H6	0.990590
O7	H8	0.987258
O7	H10	0.962502
O11	H12	0.973818
O13	H15	0.974329
O13	H14	0.979952
O16	H18	0.983628
O16	H17	0.961892
O19	H20	0.962249
O19	H21	0.981286

Solvation input


CPCM Dielectric	-0.06049111Eh
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	-534.01032112	Eh
Nuclear Repulsion	393.44784552	Eh
Electronic Energy	-927.45816665	Eh
One Electron Energy	-1519.99658175	Eh
Two Electron Energy	592.53841510	Eh
Potential Energy	-1064.67912706	Eh
Kinetic Energy	530.66880593	Eh
Virial Ratio	2.00629680

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.96483	-0.09699	-1.06182
y	1.14498	0.23537	1.38035
z	-0.78198	0.12517	-0.65681
μ [Debye]			4.73090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01032112	Eh
Dispersion correction	-0.00754324	Eh
Final Single Point Energy	-533.95822922	Eh
CPCM Dielectric	-0.06049111	Eh
Nuclear Repulsion	393.44784552	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF6_orca
O	1.276047	1.276786	-1.068756
H	1.809936	1.833402	-1.643365
H	0.955383	1.860187	-0.342660
H	-0.419477	0.587638	-1.579146
O	-1.596173	0.636092	1.207455
H	-1.012159	-0.073515	1.577151
O	0.090168	-1.237396	2.094361
H	0.748077	-1.249606	1.358356
H	-2.368505	0.671984	1.780073
H	-0.385447	-2.068536	1.997483
O	-1.293699	0.159290	-1.564052
H	-1.578947	0.284731	-0.641414
O	1.757982	-1.306929	-0.042913
H	1.099647	-1.784205	-0.589780
H	1.715421	-0.394439	-0.381816
O	-0.330450	-2.399652	-1.495281
H	-0.010745	-2.577135	-2.384965
H	-0.744571	-1.509588	-1.556611
O	0.172476	2.703586	0.959206
H	-0.290320	3.423984	0.520142
H	-0.522358	2.031846	1.129170

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	0.985088
O1	H2	0.961787
H4	O11	0.973640
O5	H9	0.962121
O5	H6	0.990601
O7	H8	0.987267
O7	H10	0.962491
O11	H12	0.973839
O13	H15	0.974323
O13	H14	0.979929
O16	H18	0.983601
O16	H17	0.961899
O19	H20	0.962253
O19	H21	0.981283

Solvation input


CPCM Dielectric	-0.06048231Eh
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	-534.01029983	Eh
Nuclear Repulsion	393.45166128	Eh
Electronic Energy	-927.46196111	Eh
One Electron Energy	-1520.00327745	Eh
Two Electron Energy	592.54131634	Eh
Potential Energy	-1064.67882310	Eh
Kinetic Energy	530.66852327	Eh
Virial Ratio	2.00629730

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.96284	-0.09676	-1.05961
y	1.14299	0.23514	1.37813
z	-0.78028	0.12541	-0.65487
μ [Debye]			4.72178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01029983	Eh
Dispersion correction	-0.00754344	Eh
Final Single Point Energy	-533.95820578	Eh
CPCM Dielectric	-0.06048231	Eh
Nuclear Repulsion	393.45166128	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF6_orca
O	1.276735	1.276233	-1.068614
H	1.810080	1.832636	-1.643934
H	0.954704	1.860490	-0.343843
H	-0.419310	0.586871	-1.579061
O	-1.596261	0.635526	1.207491
H	-1.011786	-0.073386	1.577819
O	0.090241	-1.237308	2.094940
H	0.748130	-1.250011	1.358917
H	-2.368361	0.671819	1.780390
H	-0.385278	-2.068592	1.998762
O	-1.294272	0.160037	-1.563893
H	-1.578652	0.284730	-0.640866
O	1.757485	-1.307541	-0.042516
H	1.098486	-1.783955	-0.589360
H	1.716081	-0.395007	-0.381450
O	-0.330783	-2.399371	-1.496530
H	-0.009181	-2.574005	-2.386107
H	-0.744666	-1.509011	-1.555896
O	0.172162	2.703300	0.958604
H	-0.290642	3.423595	0.519379
H	-0.522625	2.031475	1.128406

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	0.985065
O1	H2	0.961787
H4	O11	0.973641
O5	H9	0.962117
O5	H6	0.990611
O7	H8	0.987274
O7	H10	0.962498
O11	H12	0.973858
O13	H15	0.974325
O13	H14	0.979943
O16	H18	0.983649
O16	H17	0.961911
O19	H20	0.962253
O19	H21	0.981280

Solvation input


CPCM Dielectric	-0.06052810Eh
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	-534.01030494	Eh
Nuclear Repulsion	393.44522795	Eh
Electronic Energy	-927.45553289	Eh
One Electron Energy	-1519.98721570	Eh
Two Electron Energy	592.53168282	Eh
Potential Energy	-1064.67866869	Eh
Kinetic Energy	530.66836374	Eh
Virial Ratio	2.00629761

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.96024	-0.09658	-1.05682
y	1.14524	0.23496	1.38021
z	-0.77893	0.12563	-0.65329
μ [Debye]			4.72025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01030494	Eh
Dispersion correction	-0.00754365	Eh
Final Single Point Energy	-533.95821181	Eh
CPCM Dielectric	-0.0605281	Eh
Nuclear Repulsion	393.44522795	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF6_orca
O	1.276735	1.276233	-1.068614
H	1.810080	1.832636	-1.643934
H	0.954704	1.860490	-0.343843
H	-0.419310	0.586871	-1.579061
O	-1.596261	0.635526	1.207491
H	-1.011786	-0.073386	1.577819
O	0.090241	-1.237308	2.094940
H	0.748130	-1.250011	1.358917
H	-2.368361	0.671819	1.780390
H	-0.385278	-2.068592	1.998762
O	-1.294272	0.160037	-1.563893
H	-1.578652	0.284730	-0.640866
O	1.757485	-1.307541	-0.042516
H	1.098486	-1.783955	-0.589360
H	1.716081	-0.395007	-0.381450
O	-0.330783	-2.399371	-1.496530
H	-0.009181	-2.574005	-2.386107
H	-0.744666	-1.509011	-1.555896
O	0.172162	2.703300	0.958604
H	-0.290642	3.423595	0.519379
H	-0.522625	2.031475	1.128406

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	0.985065
O1	H2	0.961787
H4	O11	0.973641
O5	H9	0.962117
O5	H6	0.990611
O7	H8	0.987274
O7	H10	0.962498
O11	H12	0.973858
O13	H15	0.974325
O13	H14	0.979943
O16	H18	0.983649
O16	H17	0.961911
O19	H20	0.962253
O19	H21	0.981280

Solvation input


CPCM Dielectric	-0.06052216Eh
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	-534.01030913	Eh
Nuclear Repulsion	393.44522795	Eh
Electronic Energy	-927.45553707	Eh
One Electron Energy	-1519.98736509	Eh
Two Electron Energy	592.53182802	Eh
Potential Energy	-1064.67874050	Eh
Kinetic Energy	530.66843137	Eh
Virial Ratio	2.00629749

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.96024	-0.09669	-1.05693
y	1.14524	0.23488	1.38012
z	-0.77893	0.12570	-0.65323
μ [Debye]			4.72019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01030913	Eh
Dispersion correction	-0.00754365	Eh
Final Single Point Energy	-533.95821599	Eh
CPCM Dielectric	-0.06052216	Eh
Nuclear Repulsion	393.44522795	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