/8H2O/8h2O-solo/water CONF10

Title:	/8H2O/8h2O-solo/water CONF10_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495691
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 CONF10_orca
O	1.049152	0.608782	-1.630897
H	1.061568	0.989033	-0.729895
H	0.217761	0.100991	-1.668252
H	-1.332891	-1.155552	-0.561902
H	-2.105113	0.818525	-1.343040
O	1.148111	1.456019	1.068017
H	0.198394	1.506350	1.280798
O	-1.210302	-1.464844	1.123303
H	-0.241717	-1.515510	1.251374
H	1.399507	0.559858	1.342840
H	-1.441710	-0.564923	1.413693
O	-1.368496	-0.815836	-1.489012
H	-1.647307	-1.552049	-2.042103
O	-2.294463	1.746041	-1.099542
H	-1.508048	2.222023	-1.385151
O	-1.619457	1.318203	1.520601
H	-2.156168	1.828997	2.134083
H	-1.944229	1.543049	0.621092
O	2.696159	-1.476652	-1.033923
H	2.149972	-0.715886	-1.340006
H	3.572919	-1.105506	-0.896596
O	1.546239	-1.394985	1.422870
H	2.005622	-1.963514	2.047638
H	2.001447	-1.516958	0.557929

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	0.978034
O1	H3	0.974914
H4	O12	0.988032
H5	O14	0.977461
O6	H7	0.974562
O6	H10	0.970480
O8	H9	0.978328
O8	H11	0.973516
O12	H13	0.962110
O14	H15	0.962590
O16	H18	0.982420
O16	H17	0.961940
O19	H20	0.985278
O19	H21	0.961934
O22	H24	0.984995
O22	H23	0.961558

Solvation input


CPCM Dielectric	-0.06188449Eh
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	-610.30213956	Eh
Nuclear Repulsion	499.26510121	Eh
Electronic Energy	-1109.56724077	Eh
One Electron Energy	-1835.97869349	Eh
Two Electron Energy	726.41145272	Eh
Potential Energy	-1216.75970000	Eh
Kinetic Energy	606.45756044	Eh
Virial Ratio	2.00633940

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.27977	-0.19063	0.08914
y	-0.39498	-0.08017	-0.47515
z	0.76549	0.03337	0.79886
μ [Debye]			2.37341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30213956	Eh
Dispersion correction	-0.00932326	Eh
Final Single Point Energy	-610.24043038	Eh
CPCM Dielectric	-0.06188449	Eh
Nuclear Repulsion	499.26510121	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF10_orca
O	1.050274	0.610633	-1.630952
H	1.063345	0.989402	-0.729531
H	0.218096	0.103734	-1.666636
H	-1.329395	-1.157677	-0.562204
H	-2.099638	0.817784	-1.346033
O	1.149020	1.452409	1.066316
H	0.200052	1.504982	1.282711
O	-1.211354	-1.465046	1.121056
H	-0.243400	-1.517593	1.252601
H	1.398666	0.556619	1.343310
H	-1.441200	-0.565355	1.412901
O	-1.365813	-0.816809	-1.489093
H	-1.647308	-1.551363	-2.042795
O	-2.297761	1.742350	-1.097193
H	-1.516996	2.226799	-1.385502
O	-1.617348	1.317310	1.518948
H	-2.150815	1.830056	2.133692
H	-1.942542	1.544264	0.619640
O	2.691700	-1.476083	-1.032911
H	2.148348	-0.713692	-1.340077
H	3.569681	-1.106958	-0.895539
O	1.543512	-1.395489	1.422515
H	2.008651	-1.955784	2.050988
H	1.999173	-1.518838	0.557713

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	0.977853
O1	H3	0.975059
H4	O12	0.988251
H5	O14	0.977751
O6	H7	0.974747
O6	H10	0.970303
O8	H9	0.978264
O8	H11	0.973369
O12	H13	0.961974
O14	H15	0.963020
O16	H18	0.982860
O16	H17	0.961980
O19	H20	0.985303
O19	H21	0.962276
O22	H24	0.985253
O22	H23	0.961906

Solvation input


CPCM Dielectric	-0.06179833Eh
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	-610.30223737	Eh
Nuclear Repulsion	499.48620208	Eh
Electronic Energy	-1109.78843945	Eh
One Electron Energy	-1836.43778282	Eh
Two Electron Energy	726.64934338	Eh
Potential Energy	-1216.75869152	Eh
Kinetic Energy	606.45645415	Eh
Virial Ratio	2.00634140

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.29154	-0.19161	0.09993
y	-0.37637	-0.08053	-0.45690
z	0.77232	0.03316	0.80549
μ [Debye]			2.36749

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30223737	Eh
Dispersion correction	-0.009328	Eh
Final Single Point Energy	-610.24042917	Eh
CPCM Dielectric	-0.06179833	Eh
Nuclear Repulsion	499.48620208	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF10_orca
O	1.053420	0.615813	-1.629230
H	1.065452	0.991019	-0.726137
H	0.220627	0.109499	-1.664689
H	-1.327472	-1.158035	-0.561391
H	-2.100273	0.814633	-1.340039
O	1.153039	1.447542	1.066925
H	0.203057	1.501087	1.279997
O	-1.212040	-1.466568	1.117483
H	-0.244409	-1.519650	1.250978
H	1.397892	0.549368	1.340851
H	-1.440382	-0.566443	1.409097
O	-1.360001	-0.815975	-1.488664
H	-1.643604	-1.548079	-2.044365
O	-2.303060	1.739873	-1.094937
H	-1.524774	2.226025	-1.387994
O	-1.611003	1.317337	1.514427
H	-2.141202	1.831678	2.130693
H	-1.942067	1.540333	0.615243
O	2.683330	-1.475766	-1.029778
H	2.140989	-0.712855	-1.338482
H	3.561985	-1.106755	-0.894327
O	1.540457	-1.393880	1.424399
H	2.011944	-1.946448	2.055421
H	1.995037	-1.518099	0.558463

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	0.978009
O1	H3	0.975272
H4	O12	0.988887
H5	O14	0.978400
O6	H7	0.975055
O6	H10	0.970415
O8	H9	0.978237
O8	H11	0.973347
O12	H13	0.961879
O14	H15	0.963304
O16	H18	0.983800
O16	H17	0.961999
O19	H20	0.985629
O19	H21	0.962575
O22	H24	0.985859
O22	H23	0.962195

Solvation input


CPCM Dielectric	-0.06187676Eh
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	-610.30247078	Eh
Nuclear Repulsion	499.88069938	Eh
Electronic Energy	-1110.18317015	Eh
One Electron Energy	-1837.21793688	Eh
Two Electron Energy	727.03476673	Eh
Potential Energy	-1216.75616744	Eh
Kinetic Energy	606.45369666	Eh
Virial Ratio	2.00634636

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.28676	-0.19281	0.09394
y	-0.37412	-0.08297	-0.45709
z	0.76749	0.03228	0.79978
μ [Debye]			2.35361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30247078	Eh
Dispersion correction	-0.00934434	Eh
Final Single Point Energy	-610.24045437	Eh
CPCM Dielectric	-0.06187676	Eh
Nuclear Repulsion	499.88069938	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF10_orca
O	1.055542	0.622120	-1.628807
H	1.069279	0.995234	-0.724163
H	0.221909	0.116957	-1.662946
H	-1.319900	-1.157952	-0.561276
H	-2.103481	0.809731	-1.339944
O	1.156082	1.440734	1.065632
H	0.205902	1.494092	1.279297
O	-1.212874	-1.469179	1.112773
H	-0.245627	-1.522151	1.250363
H	1.400227	0.541545	1.339212
H	-1.441751	-0.569264	1.405125
O	-1.354927	-0.813662	-1.488278
H	-1.638672	-1.544363	-2.045759
O	-2.310068	1.733308	-1.090495
H	-1.537399	2.224725	-1.389772
O	-1.604315	1.314840	1.509992
H	-2.130198	1.832283	2.127284
H	-1.932248	1.543736	0.610547
O	2.671785	-1.475999	-1.026608
H	2.133284	-0.709060	-1.333781
H	3.552172	-1.111088	-0.891678
O	1.537406	-1.390078	1.427260
H	2.013794	-1.936316	2.059817
H	1.991013	-1.514541	0.560174

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	0.978664
O1	H3	0.975346
H4	O12	0.989492
H5	O14	0.978722
O6	H7	0.975368
O6	H10	0.971079
O8	H9	0.978419
O8	H11	0.973500
O12	H13	0.961884
O14	H15	0.963366
O16	H18	0.984345
O16	H17	0.961951
O19	H20	0.986171
O19	H21	0.962521
O22	H24	0.986452
O22	H23	0.962003

Solvation input


CPCM Dielectric	-0.06189799Eh
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	-610.30276002	Eh
Nuclear Repulsion	500.42678816	Eh
Electronic Energy	-1110.72954818	Eh
One Electron Energy	-1838.31394523	Eh
Two Electron Energy	727.58439705	Eh
Potential Energy	-1216.75703300	Eh
Kinetic Energy	606.45427298	Eh
Virial Ratio	2.00634588

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.30052	-0.19489	0.10562
y	-0.35841	-0.08669	-0.44510
z	0.76541	0.03230	0.79771
μ [Debye]			2.33737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30276002	Eh
Dispersion correction	-0.00936351	Eh
Final Single Point Energy	-610.24047432	Eh
CPCM Dielectric	-0.06189799	Eh
Nuclear Repulsion	500.42678816	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF10_orca
O	1.055542	0.622120	-1.628807
H	1.069279	0.995234	-0.724163
H	0.221909	0.116957	-1.662946
H	-1.319900	-1.157952	-0.561276
H	-2.103481	0.809731	-1.339944
O	1.156082	1.440734	1.065632
H	0.205902	1.494092	1.279297
O	-1.212874	-1.469179	1.112773
H	-0.245627	-1.522151	1.250363
H	1.400227	0.541545	1.339212
H	-1.441751	-0.569264	1.405125
O	-1.354927	-0.813662	-1.488278
H	-1.638672	-1.544363	-2.045759
O	-2.310068	1.733308	-1.090495
H	-1.537399	2.224725	-1.389772
O	-1.604315	1.314840	1.509992
H	-2.130198	1.832283	2.127284
H	-1.932248	1.543736	0.610547
O	2.671785	-1.475999	-1.026608
H	2.133284	-0.709060	-1.333781
H	3.552172	-1.111088	-0.891678
O	1.537406	-1.390078	1.427260
H	2.013794	-1.936316	2.059817
H	1.991013	-1.514541	0.560174

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	0.978664
O1	H3	0.975346
H4	O12	0.989492
H5	O14	0.978722
O6	H7	0.975368
O6	H10	0.971079
O8	H9	0.978419
O8	H11	0.973500
O12	H13	0.961884
O14	H15	0.963366
O16	H18	0.984345
O16	H17	0.961951
O19	H20	0.986171
O19	H21	0.962521
O22	H24	0.986452
O22	H23	0.962003

Solvation input


CPCM Dielectric	-0.06189990Eh
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	-610.30277131	Eh
Nuclear Repulsion	500.42678816	Eh
Electronic Energy	-1110.72955947	Eh
One Electron Energy	-1838.31502910	Eh
Two Electron Energy	727.58546962	Eh
Potential Energy	-1216.75822380	Eh
Kinetic Energy	606.45545249	Eh
Virial Ratio	2.00634394

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.30052	-0.19498	0.10553
y	-0.35841	-0.08695	-0.44536
z	0.76541	0.03241	0.79781
μ [Debye]			2.33789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30277131	Eh
Dispersion correction	-0.00936351	Eh
Final Single Point Energy	-610.24048562	Eh
CPCM Dielectric	-0.0618999	Eh
Nuclear Repulsion	500.42678816	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