/7H2O/7H2O-solo/water CONF111

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF111_orca
O	0.115683	0.783179	-0.702486
H	1.002299	0.671884	-0.301221
H	-0.288768	1.590483	-0.308502
H	2.319177	-0.923121	-0.019778
O	-2.362587	1.061235	2.204134
H	-1.932714	0.260870	1.834959
O	-1.055209	-1.050899	0.995092
H	-0.659964	-0.455262	0.321624
H	-3.274063	1.005474	1.901333
H	-0.323612	-1.240657	1.591385
O	2.556107	-0.029069	0.304412
H	3.214213	0.286017	-0.322766
O	1.618110	-2.443051	-0.718981
H	1.189705	-2.027605	-1.496214
H	0.891784	-2.571364	-0.099992
O	0.302393	-1.058498	-2.746224
H	-0.548905	-1.504361	-2.788955
H	0.151810	-0.309368	-2.139239
O	-1.130205	2.842208	0.536032
H	-0.453875	3.276400	1.064844
H	-1.607070	2.261993	1.171570

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	0.985162
O1	H2	0.979535
H4	O11	0.980084
O5	H9	0.962074
O5	H6	0.980645
O7	H10	0.962708
O7	H8	0.982121
O11	H12	0.962151
O13	H15	0.962892
O13	H14	0.979907
O16	H18	0.975860
O16	H17	0.961940
O19	H21	0.983849
O19	H20	0.962074

Solvation input


CPCM Dielectric	-0.06442112Eh
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	-534.00401630	Eh
Nuclear Repulsion	377.28989932	Eh
Electronic Energy	-911.29391562	Eh
One Electron Energy	-1486.99214067	Eh
Two Electron Energy	575.69822505	Eh
Potential Energy	-1064.67758644	Eh
Kinetic Energy	530.67357014	Eh
Virial Ratio	2.00627588

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34008	-0.06297	-0.40305
y	0.09253	0.02099	0.11352
z	0.55360	0.02098	0.57457
μ [Debye]			1.80712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0040163	Eh
Dispersion correction	-0.00718005	Eh
Final Single Point Energy	-533.95537015	Eh
CPCM Dielectric	-0.06442112	Eh
Nuclear Repulsion	377.28989932	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF111_orca
O	0.116283	0.787500	-0.707634
H	1.000106	0.673087	-0.301264
H	-0.288586	1.592760	-0.309467
H	2.322866	-0.923599	-0.018709
O	-2.362682	1.060979	2.205894
H	-1.937422	0.260248	1.831493
O	-1.058059	-1.046058	0.988817
H	-0.653814	-0.451312	0.319735
H	-3.274978	1.010130	1.904146
H	-0.329870	-1.248689	1.585501
O	2.555517	-0.027263	0.302529
H	3.214474	0.287131	-0.323790
O	1.623020	-2.441445	-0.719346
H	1.185474	-2.028859	-1.492811
H	0.900869	-2.577239	-0.097006
O	0.299893	-1.062024	-2.746019
H	-0.551941	-1.507965	-2.781403
H	0.153520	-0.310009	-2.141509
O	-1.129431	2.843781	0.539245
H	-0.452115	3.273078	1.070969
H	-1.608826	2.262251	1.171652

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	0.985342
O1	H2	0.979474
H4	O11	0.980173
O5	H9	0.962248
O5	H6	0.980914
O7	H10	0.962990
O7	H8	0.982246
O11	H12	0.961948
O13	H15	0.962938
O13	H14	0.979756
O16	H18	0.975902
O16	H17	0.962152
O19	H21	0.983837
O19	H20	0.962176

Solvation input


CPCM Dielectric	-0.06457224Eh
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	-534.00398636	Eh
Nuclear Repulsion	377.22294826	Eh
Electronic Energy	-911.22693462	Eh
One Electron Energy	-1486.86163278	Eh
Two Electron Energy	575.63469816	Eh
Potential Energy	-1064.67507521	Eh
Kinetic Energy	530.67108885	Eh
Virial Ratio	2.00628053

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34071	-0.06137	-0.40208
y	0.06665	0.01783	0.08448
z	0.57480	0.01923	0.59403
μ [Debye]			1.83587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00398636	Eh
Dispersion correction	-0.00717704	Eh
Final Single Point Energy	-533.95537541	Eh
CPCM Dielectric	-0.06457224	Eh
Nuclear Repulsion	377.22294826	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF111_orca
O	0.116283	0.787500	-0.707634
H	1.000106	0.673087	-0.301264
H	-0.288586	1.592760	-0.309467
H	2.322866	-0.923599	-0.018709
O	-2.362682	1.060979	2.205894
H	-1.937422	0.260248	1.831493
O	-1.058059	-1.046058	0.988817
H	-0.653814	-0.451312	0.319735
H	-3.274978	1.010130	1.904146
H	-0.329870	-1.248689	1.585501
O	2.555517	-0.027263	0.302529
H	3.214474	0.287131	-0.323790
O	1.623020	-2.441445	-0.719346
H	1.185474	-2.028859	-1.492811
H	0.900869	-2.577239	-0.097006
O	0.299893	-1.062024	-2.746019
H	-0.551941	-1.507965	-2.781403
H	0.153520	-0.310009	-2.141509
O	-1.129431	2.843781	0.539245
H	-0.452115	3.273078	1.070969
H	-1.608826	2.262251	1.171652

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	0.985342
O1	H2	0.979474
H4	O11	0.980173
O5	H9	0.962248
O5	H6	0.980914
O7	H10	0.962990
O7	H8	0.982246
O11	H12	0.961948
O13	H15	0.962938
O13	H14	0.979756
O16	H18	0.975902
O16	H17	0.962152
O19	H21	0.983837
O19	H20	0.962176

Solvation input


CPCM Dielectric	-0.06457270Eh
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	-534.00400581	Eh
Nuclear Repulsion	377.22294826	Eh
Electronic Energy	-911.22695408	Eh
One Electron Energy	-1486.86274357	Eh
Two Electron Energy	575.63578950	Eh
Potential Energy	-1064.67629873	Eh
Kinetic Energy	530.67229291	Eh
Virial Ratio	2.00627829

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34071	-0.06134	-0.40205
y	0.06665	0.01782	0.08447
z	0.57480	0.01923	0.59403
μ [Debye]			1.83582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00400581	Eh
Dispersion correction	-0.00717704	Eh
Final Single Point Energy	-533.95539486	Eh
CPCM Dielectric	-0.0645727	Eh
Nuclear Repulsion	377.22294826	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/water CONF111_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496005
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 )

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