/7H2O/7H2O-solo/water CONF67

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF67_orca
O	0.633567	2.238391	-1.656865
H	1.136816	1.913537	-0.875017
H	0.953114	1.689992	-2.380658
H	-1.134197	1.479782	2.275891
O	-1.629962	0.888020	-0.818575
H	-0.875855	1.391188	-1.194139
O	-1.223922	-1.859401	1.894217
H	-2.179980	-1.959293	1.942947
H	-1.399994	-0.045622	-0.969662
H	-1.073008	-0.893376	1.977450
O	-0.718596	0.816238	1.716285
H	-1.128929	0.918844	0.821360
O	-0.687799	-1.799031	-0.763960
H	-1.032042	-2.578732	-1.210815
H	-0.892973	-1.923076	0.193025
O	1.988822	-1.256010	-0.889140
H	2.431943	-1.928083	-0.361924
H	1.041709	-1.511143	-0.876635
O	1.867811	1.111090	0.504900
H	1.955830	0.240223	0.060576
H	1.061579	1.031607	1.042885

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	0.984924
O1	H3	0.962667
H4	O11	0.962379
O5	H9	0.973345
O5	H6	0.981277
O7	H10	0.981278
O7	H8	0.962497
O11	H12	0.989844
O13	H15	0.986562
O13	H14	0.962349
O16	H18	0.980955
O16	H17	0.962286
O19	H21	0.972500
O19	H20	0.981621

Solvation input


CPCM Dielectric	-0.06370623Eh
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	-534.01083742	Eh
Nuclear Repulsion	392.99838448	Eh
Electronic Energy	-927.00922190	Eh
One Electron Energy	-1518.87612619	Eh
Two Electron Energy	591.86690429	Eh
Potential Energy	-1064.67051348	Eh
Kinetic Energy	530.65967606	Eh
Virial Ratio	2.00631509

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.32831	-0.18078	-1.50908
y	-2.04157	-0.28520	-2.32676
z	0.39251	0.11457	0.50708
μ [Debye]			7.16602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01083742	Eh
Dispersion correction	-0.00754426	Eh
Final Single Point Energy	-533.9585194	Eh
CPCM Dielectric	-0.06370623	Eh
Nuclear Repulsion	392.99838448	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF67_orca
O	0.635890	2.235752	-1.657957
H	1.145312	1.906324	-0.882609
H	0.950082	1.693428	-2.388058
H	-1.132681	1.474436	2.279278
O	-1.632775	0.891245	-0.819635
H	-0.877724	1.391133	-1.196483
O	-1.222363	-1.862992	1.893544
H	-2.178307	-1.960971	1.944251
H	-1.403645	-0.042817	-0.968137
H	-1.071070	-0.897364	1.977866
O	-0.716172	0.813577	1.717198
H	-1.129201	0.918149	0.824227
O	-0.689035	-1.796237	-0.765996
H	-1.032389	-2.575525	-1.214060
H	-0.892414	-1.922763	0.190866
O	1.989792	-1.257951	-0.889128
H	2.424578	-1.921863	-0.346048
H	1.042006	-1.508508	-0.875796
O	1.868438	1.112562	0.505736
H	1.954873	0.241465	0.062158
H	1.060744	1.034072	1.040930

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	0.984479
O1	H3	0.962226
H4	O11	0.962366
O5	H9	0.973152
O5	H6	0.980818
O7	H10	0.981039
O7	H8	0.962289
O11	H12	0.989407
O13	H15	0.986386
O13	H14	0.962259
O16	H18	0.980436
O16	H17	0.961641
O19	H21	0.972092
O19	H20	0.981347

Solvation input


CPCM Dielectric	-0.06385564Eh
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	-534.01077541	Eh
Nuclear Repulsion	392.91669414	Eh
Electronic Energy	-926.92746955	Eh
One Electron Energy	-1518.69979584	Eh
Two Electron Energy	591.77232629	Eh
Potential Energy	-1064.67782684	Eh
Kinetic Energy	530.66705142	Eh
Virial Ratio	2.00630098

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.33792	-0.18072	-1.51864
y	-2.03322	-0.28423	-2.31745
z	0.40025	0.11806	0.51831
μ [Debye]			7.16476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01077541	Eh
Dispersion correction	-0.0075418	Eh
Final Single Point Energy	-533.95852286	Eh
CPCM Dielectric	-0.06385564	Eh
Nuclear Repulsion	392.91669414	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF67_orca
O	0.635890	2.235752	-1.657957
H	1.145312	1.906324	-0.882609
H	0.950082	1.693428	-2.388058
H	-1.132681	1.474436	2.279278
O	-1.632775	0.891245	-0.819635
H	-0.877724	1.391133	-1.196483
O	-1.222363	-1.862992	1.893544
H	-2.178307	-1.960971	1.944251
H	-1.403645	-0.042817	-0.968137
H	-1.071070	-0.897364	1.977866
O	-0.716172	0.813577	1.717198
H	-1.129201	0.918149	0.824227
O	-0.689035	-1.796237	-0.765996
H	-1.032389	-2.575525	-1.214060
H	-0.892414	-1.922763	0.190866
O	1.989792	-1.257951	-0.889128
H	2.424578	-1.921863	-0.346048
H	1.042006	-1.508508	-0.875796
O	1.868438	1.112562	0.505736
H	1.954873	0.241465	0.062158
H	1.060744	1.034072	1.040930

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	0.984479
O1	H3	0.962226
H4	O11	0.962366
O5	H9	0.973152
O5	H6	0.980818
O7	H10	0.981039
O7	H8	0.962289
O11	H12	0.989407
O13	H15	0.986386
O13	H14	0.962259
O16	H18	0.980436
O16	H17	0.961641
O19	H21	0.972092
O19	H20	0.981347

Solvation input


CPCM Dielectric	-0.06385620Eh
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	-534.01076159	Eh
Nuclear Repulsion	392.91669414	Eh
Electronic Energy	-926.92745573	Eh
One Electron Energy	-1518.69893958	Eh
Two Electron Energy	591.77148385	Eh
Potential Energy	-1064.67687575	Eh
Kinetic Energy	530.66611416	Eh
Virial Ratio	2.00630273

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.33792	-0.18070	-1.51862
y	-2.03322	-0.28437	-2.31759
z	0.40025	0.11796	0.51821
μ [Debye]			7.16498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01076159	Eh
Dispersion correction	-0.0075418	Eh
Final Single Point Energy	-533.95850903	Eh
CPCM Dielectric	-0.0638562	Eh
Nuclear Repulsion	392.91669414	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/water CONF67_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496141
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