/8H2O/8h2O-solo/water CONF6

Title:	/8H2O/8h2O-solo/water CONF6_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495755
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16O8
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]

24
/8H2O/8h2O-solo/water CONF6_orca
O	1.184025	1.466592	-1.357842
H	1.315931	1.539503	-0.381742
H	1.649338	2.215045	-1.745190
H	-0.290030	-1.604644	-1.509486
H	-1.987541	1.849225	-1.896256
O	1.343635	1.461247	1.353180
H	0.384697	1.530894	1.507505
O	1.537311	-1.372377	-1.504374
H	1.522052	-0.407319	-1.616686
H	1.519194	0.505213	1.440485
H	1.639825	-1.480867	-0.541393
O	-1.263006	-1.597425	-1.405456
H	-1.489697	-0.654564	-1.473697
O	-1.527082	1.246378	-1.301878
H	-0.568338	1.421882	-1.428603
O	-1.480787	1.282339	1.449541
H	-2.140024	1.841775	1.871013
H	-1.624748	1.372774	0.485512
O	-1.197567	-1.552561	1.374575
H	-1.399561	-0.613843	1.530847
H	-1.288829	-1.649986	0.402579
O	1.501132	-1.331360	1.308101
H	1.926924	-1.919463	1.939171
H	0.529568	-1.479631	1.405920

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	0.987667
O1	H3	0.962672
H4	O12	0.978548
H5	O14	0.963708
O6	H7	0.973771
O6	H10	0.975932
O8	H9	0.971691
O8	H11	0.974480
O12	H13	0.972128
O14	H15	0.982879
O16	H18	0.978905
O16	H17	0.961874
O19	H21	0.981120
O19	H20	0.972838
O22	H23	0.961984
O22	H24	0.987669

Solvation input


CPCM Dielectric	-0.06482913Eh
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	-610.30804258	Eh
Nuclear Repulsion	509.22313107	Eh
Electronic Energy	-1119.53117365	Eh
One Electron Energy	-1855.91809025	Eh
Two Electron Energy	736.38691660	Eh
Potential Energy	-1216.74176302	Eh
Kinetic Energy	606.43372044	Eh
Virial Ratio	2.00638870

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.41332	-0.04921	-0.46253
y	2.71377	0.44401	3.15777
z	0.13175	0.02703	0.15878
μ [Debye]			8.12210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30804258	Eh
Dispersion correction	-0.00959241	Eh
Final Single Point Energy	-610.24255347	Eh
CPCM Dielectric	-0.06482913	Eh
Nuclear Repulsion	509.22313107	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF6_orca
O	1.182066	1.467194	-1.357765
H	1.318279	1.535841	-0.382021
H	1.645325	2.216769	-1.744479
H	-0.290013	-1.605729	-1.507815
H	-1.986955	1.853666	-1.886331
O	1.344229	1.460975	1.349663
H	0.385384	1.532081	1.505135
O	1.537228	-1.371130	-1.503675
H	1.522453	-0.406002	-1.614896
H	1.518142	0.504848	1.440621
H	1.639819	-1.480117	-0.540892
O	-1.263314	-1.599005	-1.407040
H	-1.489099	-0.655935	-1.477409
O	-1.526219	1.244523	-1.300683
H	-0.567609	1.418409	-1.429336
O	-1.478977	1.281765	1.448553
H	-2.139129	1.841116	1.868984
H	-1.622620	1.371754	0.484260
O	-1.195188	-1.551930	1.372620
H	-1.400746	-0.613893	1.528930
H	-1.290517	-1.649684	0.401218
O	1.500064	-1.331785	1.307983
H	1.925486	-1.918728	1.940504
H	0.528330	-1.476174	1.409713

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	0.987594
O1	H3	0.962299
H4	O12	0.978527
H5	O14	0.962453
O6	H7	0.973967
O6	H10	0.976062
O8	H9	0.971628
O8	H11	0.974348
O12	H13	0.972271
O14	H15	0.982711
O16	H18	0.979077
O16	H17	0.961996
O19	H21	0.980951
O19	H20	0.972934
O22	H23	0.962065
O22	H24	0.987656

Solvation input


CPCM Dielectric	-0.06475320Eh
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	-610.30821141	Eh
Nuclear Repulsion	509.43217018	Eh
Electronic Energy	-1119.74038158	Eh
One Electron Energy	-1856.33688709	Eh
Two Electron Energy	736.59650550	Eh
Potential Energy	-1216.74925065	Eh
Kinetic Energy	606.44103924	Eh
Virial Ratio	2.00637683

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.41888	-0.04994	-0.46883
y	2.71933	0.44419	3.16352
z	0.14722	0.02876	0.17598
μ [Debye]			8.14114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30821141	Eh
Dispersion correction	-0.00959954	Eh
Final Single Point Energy	-610.24265223	Eh
CPCM Dielectric	-0.0647532	Eh
Nuclear Repulsion	509.43217018	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF6_orca
O	1.180829	1.466042	-1.356645
H	1.311981	1.540678	-0.380544
H	1.641875	2.215113	-1.746096
H	-0.290330	-1.605356	-1.512062
H	-1.985445	1.853469	-1.878914
O	1.345507	1.461493	1.345901
H	0.386482	1.530636	1.502560
O	1.537914	-1.370262	-1.500454
H	1.521704	-0.405365	-1.613133
H	1.519994	0.505202	1.435482
H	1.639146	-1.476876	-0.537377
O	-1.263327	-1.601507	-1.408538
H	-1.490188	-0.658525	-1.477933
O	-1.523815	1.243441	-1.297014
H	-0.565396	1.418741	-1.424998
O	-1.475990	1.281465	1.447452
H	-2.136772	1.840905	1.867031
H	-1.619725	1.371274	0.482837
O	-1.195135	-1.551257	1.371331
H	-1.397759	-0.612091	1.525394
H	-1.287821	-1.649405	0.399854
O	1.496456	-1.329590	1.312004
H	1.921377	-1.917805	1.943779
H	0.524850	-1.481586	1.405952

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	0.987697
O1	H3	0.961947
H4	O12	0.978496
H5	O14	0.961168
O6	H7	0.974193
O6	H10	0.976198
O8	H9	0.971589
O8	H11	0.974234
O12	H13	0.972367
O14	H15	0.982689
O16	H18	0.979391
O16	H17	0.962108
O19	H21	0.980812
O19	H20	0.973049
O22	H23	0.962130
O22	H24	0.987900

Solvation input


CPCM Dielectric	-0.06480595Eh
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	-610.30822326	Eh
Nuclear Repulsion	509.72913698	Eh
Electronic Energy	-1120.03736024	Eh
One Electron Energy	-1856.91721088	Eh
Two Electron Energy	736.87985064	Eh
Potential Energy	-1216.75363948	Eh
Kinetic Energy	606.44541622	Eh
Virial Ratio	2.00636959

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.42526	-0.05122	-0.47648
y	2.72129	0.44379	3.16508
z	0.13630	0.02874	0.16505
μ [Debye]			8.14645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30822326	Eh
Dispersion correction	-0.00961191	Eh
Final Single Point Energy	-610.24254466	Eh
CPCM Dielectric	-0.06480595	Eh
Nuclear Repulsion	509.72913698	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF6_orca
O	1.179472	1.467071	-1.356862
H	1.313599	1.538856	-0.380640
H	1.641204	2.216027	-1.745978
H	-0.290438	-1.606811	-1.511856
H	-1.985721	1.852295	-1.879000
O	1.345841	1.461187	1.344782
H	0.386734	1.530928	1.500754
O	1.537645	-1.369332	-1.500414
H	1.521426	-0.404232	-1.611750
H	1.519633	0.504751	1.434662
H	1.638590	-1.477405	-0.537387
O	-1.263628	-1.602092	-1.409947
H	-1.489380	-0.658849	-1.478218
O	-1.523734	1.243895	-1.294987
H	-0.565107	1.419343	-1.422852
O	-1.475144	1.280856	1.447450
H	-2.135648	1.840587	1.866987
H	-1.618769	1.370821	0.482676
O	-1.195159	-1.551475	1.370410
H	-1.398072	-0.612323	1.524570
H	-1.286977	-1.649569	0.398771
O	1.496035	-1.330148	1.311666
H	1.920205	-1.917860	1.944372
H	0.523805	-1.477686	1.408670

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	0.988004
O1	H3	0.962051
H4	O12	0.978523
H5	O14	0.961589
O6	H7	0.974206
O6	H10	0.976244
O8	H9	0.971636
O8	H11	0.974315
O12	H13	0.972282
O14	H15	0.982902
O16	H18	0.979546
O16	H17	0.962068
O19	H21	0.980885
O19	H20	0.973111
O22	H23	0.962103
O22	H24	0.988134

Solvation input


CPCM Dielectric	-0.06478605Eh
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	-610.30826862	Eh
Nuclear Repulsion	509.78518908	Eh
Electronic Energy	-1120.09345769	Eh
One Electron Energy	-1857.02586452	Eh
Two Electron Energy	736.93240682	Eh
Potential Energy	-1216.75130737	Eh
Kinetic Energy	606.44303876	Eh
Virial Ratio	2.00637361

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.42248	-0.05108	-0.47356
y	2.72094	0.44401	3.16495
z	0.14115	0.02888	0.17004
μ [Debye]			8.14570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30826862	Eh
Dispersion correction	-0.00961508	Eh
Final Single Point Energy	-610.24255844	Eh
CPCM Dielectric	-0.06478605	Eh
Nuclear Repulsion	509.78518908	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF6_orca
O	1.179472	1.467071	-1.356862
H	1.313599	1.538856	-0.380640
H	1.641204	2.216027	-1.745978
H	-0.290438	-1.606811	-1.511856
H	-1.985721	1.852295	-1.879000
O	1.345841	1.461187	1.344782
H	0.386734	1.530928	1.500754
O	1.537645	-1.369332	-1.500414
H	1.521426	-0.404232	-1.611750
H	1.519633	0.504751	1.434662
H	1.638590	-1.477405	-0.537387
O	-1.263628	-1.602092	-1.409947
H	-1.489380	-0.658849	-1.478218
O	-1.523734	1.243895	-1.294987
H	-0.565107	1.419343	-1.422852
O	-1.475144	1.280856	1.447450
H	-2.135648	1.840587	1.866987
H	-1.618769	1.370821	0.482676
O	-1.195159	-1.551475	1.370410
H	-1.398072	-0.612323	1.524570
H	-1.286977	-1.649569	0.398771
O	1.496035	-1.330148	1.311666
H	1.920205	-1.917860	1.944372
H	0.523805	-1.477686	1.408670

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	0.988004
O1	H3	0.962051
H4	O12	0.978523
H5	O14	0.961589
O6	H7	0.974206
O6	H10	0.976244
O8	H9	0.971636
O8	H11	0.974315
O12	H13	0.972282
O14	H15	0.982902
O16	H18	0.979546
O16	H17	0.962068
O19	H21	0.980885
O19	H20	0.973111
O22	H23	0.962103
O22	H24	0.988134

Solvation input


CPCM Dielectric	-0.06478700Eh
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	-610.30833028	Eh
Nuclear Repulsion	509.78518908	Eh
Electronic Energy	-1120.09351935	Eh
One Electron Energy	-1857.02634635	Eh
Two Electron Energy	736.93282700	Eh
Potential Energy	-1216.75174598	Eh
Kinetic Energy	606.44341570	Eh
Virial Ratio	2.00637308

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.42248	-0.05115	-0.47364
y	2.72094	0.44412	3.16506
z	0.14115	0.02850	0.16966
μ [Debye]			8.14595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30833028	Eh
Dispersion correction	-0.00961508	Eh
Final Single Point Energy	-610.2426201	Eh
CPCM Dielectric	-0.064787	Eh
Nuclear Repulsion	509.78518908	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