/7H2O/7H2O-solo/water CONF50

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF50_orca
O	-0.518425	-0.978193	-1.837254
H	-0.264009	-1.560115	-1.089444
H	0.317711	-0.528885	-2.075148
H	1.182345	1.161481	0.733751
O	-1.859336	0.380926	2.072187
H	-1.893541	0.654025	1.129911
O	-1.596932	1.107406	-0.540084
H	-1.273091	0.322675	-1.052418
H	-1.903778	1.208441	2.564361
H	-2.273385	1.521045	-1.085499
O	1.125957	1.835718	0.034560
H	0.183306	1.821973	-0.202333
O	0.302502	-2.490967	0.329178
H	-0.490493	-2.885010	0.704159
H	0.519274	-1.751217	0.934789
O	1.876137	0.411354	-2.203353
H	2.522583	-0.237961	-1.912727
H	1.692944	0.948367	-1.402381
O	0.755631	-0.290494	1.905688
H	-0.187820	-0.048668	2.067295
H	1.147704	-0.412589	2.776205

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	0.981112
O1	H3	0.978568
H4	O11	0.972956
O5	H6	0.981650
O5	H9	0.963842
O7	H10	0.962374
O7	H8	0.991545
O11	H12	0.972059
O13	H15	0.980298
O13	H14	0.961625
O16	H17	0.961231
O16	H18	0.981580
O19	H21	0.962511
O19	H20	0.987267

Solvation input


CPCM Dielectric	-0.06145021Eh
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	-534.00983309	Eh
Nuclear Repulsion	392.48581547	Eh
Electronic Energy	-926.49564856	Eh
One Electron Energy	-1517.88257965	Eh
Two Electron Energy	591.38693109	Eh
Potential Energy	-1064.66949615	Eh
Kinetic Energy	530.65966306	Eh
Virial Ratio	2.00631322

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.74190	-0.09599	-0.83789
y	0.21813	0.04274	0.26088
z	2.13806	0.31606	2.45412
μ [Debye]			6.62470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00983309	Eh
Dispersion correction	-0.00751095	Eh
Final Single Point Energy	-533.95825076	Eh
CPCM Dielectric	-0.06145021	Eh
Nuclear Repulsion	392.48581547	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF50_orca
O	-0.518092	-0.975972	-1.835496
H	-0.265004	-1.561018	-1.090053
H	0.319709	-0.529262	-2.072747
H	1.180159	1.162319	0.733157
O	-1.856716	0.382260	2.072026
H	-1.892717	0.653989	1.129433
O	-1.598502	1.108114	-0.541344
H	-1.273050	0.322675	-1.051313
H	-1.899548	1.209426	2.562280
H	-2.277073	1.518146	-1.086189
O	1.124851	1.837575	0.034932
H	0.182572	1.822430	-0.202967
O	0.301187	-2.491966	0.328298
H	-0.492796	-2.883652	0.703909
H	0.518948	-1.752983	0.933827
O	1.877884	0.411022	-2.200753
H	2.521944	-0.239245	-1.904865
H	1.691379	0.950603	-1.402009
O	0.756763	-0.290705	1.902702
H	-0.187030	-0.051991	2.066104
H	1.150426	-0.412450	2.772513

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	0.980825
O1	H3	0.978646
H4	O11	0.972907
O5	H6	0.981639
O5	H9	0.962490
O7	H10	0.961998
O7	H8	0.991414
O11	H12	0.971965
O13	H15	0.979888
O13	H14	0.961723
O16	H17	0.961878
O16	H18	0.981796
O19	H21	0.962478
O19	H20	0.987132

Solvation input


CPCM Dielectric	-0.06141650Eh
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	-534.00986431	Eh
Nuclear Repulsion	392.56965029	Eh
Electronic Energy	-926.57951459	Eh
One Electron Energy	-1518.04297162	Eh
Two Electron Energy	591.46345703	Eh
Potential Energy	-1064.67450301	Eh
Kinetic Energy	530.66463871	Eh
Virial Ratio	2.00630384

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.74649	-0.09514	-0.84163
y	0.20670	0.04153	0.24823
z	2.13946	0.31548	2.45493
μ [Debye]			6.62657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00986431	Eh
Dispersion correction	-0.00751478	Eh
Final Single Point Energy	-533.95826869	Eh
CPCM Dielectric	-0.0614165	Eh
Nuclear Repulsion	392.56965029	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF50_orca
O	-0.518092	-0.975972	-1.835496
H	-0.265004	-1.561018	-1.090053
H	0.319709	-0.529262	-2.072747
H	1.180159	1.162319	0.733157
O	-1.856716	0.382260	2.072026
H	-1.892717	0.653989	1.129433
O	-1.598502	1.108114	-0.541344
H	-1.273050	0.322675	-1.051313
H	-1.899548	1.209426	2.562280
H	-2.277073	1.518146	-1.086189
O	1.124851	1.837575	0.034932
H	0.182572	1.822430	-0.202967
O	0.301187	-2.491966	0.328298
H	-0.492796	-2.883652	0.703909
H	0.518948	-1.752983	0.933827
O	1.877884	0.411022	-2.200753
H	2.521944	-0.239245	-1.904865
H	1.691379	0.950603	-1.402009
O	0.756763	-0.290705	1.902702
H	-0.187030	-0.051991	2.066104
H	1.150426	-0.412450	2.772513

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	0.980825
O1	H3	0.978646
H4	O11	0.972907
O5	H6	0.981639
O5	H9	0.962490
O7	H10	0.961998
O7	H8	0.991414
O11	H12	0.971965
O13	H15	0.979888
O13	H14	0.961723
O16	H17	0.961878
O16	H18	0.981796
O19	H21	0.962478
O19	H20	0.987132

Solvation input


CPCM Dielectric	-0.06141636Eh
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	-534.00985126	Eh
Nuclear Repulsion	392.56965029	Eh
Electronic Energy	-926.57950155	Eh
One Electron Energy	-1518.04218858	Eh
Two Electron Energy	591.46268703	Eh
Potential Energy	-1064.67365420	Eh
Kinetic Energy	530.66380294	Eh
Virial Ratio	2.00630540

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.74649	-0.09521	-0.84170
y	0.20670	0.04161	0.24832
z	2.13946	0.31561	2.45506
μ [Debye]			6.62696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00985126	Eh
Dispersion correction	-0.00751478	Eh
Final Single Point Energy	-533.95825565	Eh
CPCM Dielectric	-0.06141636	Eh
Nuclear Repulsion	392.56965029	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/water CONF50_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496113
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