/7H2O/7H2O-solo/water CONF88

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF88_orca
O	-0.465444	2.763522	-1.071298
H	0.150205	3.198683	-0.473337
H	-0.932850	2.111161	-0.507360
H	0.559867	1.743762	-2.040554
O	-1.594127	0.855757	0.509896
H	-2.468082	0.955521	0.899507
O	-1.294171	-1.509740	-0.747394
H	-0.314252	-1.394350	-0.787765
H	-1.594688	-0.014710	0.043704
H	-1.432459	-2.182295	-0.073346
O	1.139519	1.133809	-2.550651
H	0.561309	0.759574	-3.222299
O	1.356240	-0.934270	-0.742348
H	1.314025	-0.487169	0.124833
H	1.329932	-0.202469	-1.395859
O	0.275525	-2.322177	2.651273
H	-0.012229	-2.626687	1.784555
H	1.132714	-2.742995	2.771891
O	0.886341	0.279808	1.780925
H	0.014846	0.580559	1.472101
H	0.701054	-0.590971	2.180181

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	0.962261
O1	H3	0.980851
H4	O11	0.983991
O5	H6	0.962053
O5	H9	0.987445
O7	H10	0.962182
O7	H8	0.987515
O11	H12	0.962024
O13	H15	0.981479
O13	H14	0.976568
O16	H18	0.962502
O16	H17	0.962668
O19	H21	0.975701
O19	H20	0.972279

Solvation input


CPCM Dielectric	-0.07517236Eh
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	-534.00268493	Eh
Nuclear Repulsion	382.30117029	Eh
Electronic Energy	-916.30385521	Eh
One Electron Energy	-1497.30053627	Eh
Two Electron Energy	580.99668106	Eh
Potential Energy	-1064.68630605	Eh
Kinetic Energy	530.68362112	Eh
Virial Ratio	2.00625432

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.33042	-0.27757	-1.60799
y	-1.18678	-0.12594	-1.31272
z	0.92845	0.21414	1.14259
μ [Debye]			6.02271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00268493	Eh
Dispersion correction	-0.00725812	Eh
Final Single Point Energy	-533.95552782	Eh
CPCM Dielectric	-0.07517236	Eh
Nuclear Repulsion	382.30117029	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF88_orca
O	-0.466944	2.763243	-1.072280
H	0.146966	3.202508	-0.475481
H	-0.931888	2.110694	-0.506582
H	0.559479	1.744557	-2.041195
O	-1.593512	0.855353	0.510353
H	-2.467219	0.954088	0.900724
O	-1.292957	-1.509554	-0.748212
H	-0.312768	-1.395772	-0.787213
H	-1.594343	-0.013908	0.041846
H	-1.433419	-2.180826	-0.073268
O	1.139898	1.134399	-2.550065
H	0.562366	0.758745	-3.221532
O	1.357466	-0.934296	-0.742568
H	1.314962	-0.488355	0.125208
H	1.328721	-0.201768	-1.395200
O	0.277859	-2.321326	2.652611
H	-0.018727	-2.626628	1.789005
H	1.133675	-2.746460	2.767310
O	0.887419	0.278803	1.780817
H	0.017010	0.581293	1.470445
H	0.699230	-0.590469	2.181946

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	0.962293
O1	H3	0.980820
H4	O11	0.983935
O5	H6	0.962030
O5	H9	0.987479
O7	H10	0.962229
O7	H8	0.987541
O11	H12	0.962043
O13	H15	0.981505
O13	H14	0.976578
O16	H18	0.962453
O16	H17	0.962802
O19	H21	0.975681
O19	H20	0.972339

Solvation input


CPCM Dielectric	-0.07524277Eh
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	-534.00268060	Eh
Nuclear Repulsion	382.28905803	Eh
Electronic Energy	-916.29173863	Eh
One Electron Energy	-1497.27973753	Eh
Two Electron Energy	580.98799890	Eh
Potential Energy	-1064.68625849	Eh
Kinetic Energy	530.68357789	Eh
Virial Ratio	2.00625439

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.34377	-0.27819	-1.62197
y	-1.18657	-0.12616	-1.31273
z	0.92783	0.21478	1.14261
μ [Debye]			6.04692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0026806	Eh
Dispersion correction	-0.00725707	Eh
Final Single Point Energy	-533.95551951	Eh
CPCM Dielectric	-0.07524277	Eh
Nuclear Repulsion	382.28905803	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF88_orca
O	-0.467011	2.764018	-1.072620
H	0.147510	3.201147	-0.474945
H	-0.933024	2.111007	-0.508275
H	0.559628	1.744485	-2.040874
O	-1.593405	0.856004	0.509989
H	-2.466927	0.955014	0.900741
O	-1.293503	-1.509374	-0.747813
H	-0.313463	-1.394764	-0.788348
H	-1.593875	-0.014497	0.043846
H	-1.432372	-2.181316	-0.073251
O	1.139620	1.134031	-2.549947
H	0.561857	0.759077	-3.221580
O	1.356976	-0.934390	-0.742153
H	1.314752	-0.487555	0.125176
H	1.329537	-0.202444	-1.395503
O	0.275769	-2.321984	2.652043
H	-0.015689	-2.626547	1.786597
H	1.132227	-2.744958	2.770214
O	0.887164	0.279133	1.781152
H	0.015854	0.579845	1.471744
H	0.701648	-0.591611	2.180462

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	0.962254
O1	H3	0.980855
H4	O11	0.983972
O5	H6	0.962045
O5	H9	0.987452
O7	H10	0.962198
O7	H8	0.987551
O11	H12	0.962025
O13	H15	0.981511
O13	H14	0.976578
O16	H18	0.962492
O16	H17	0.962654
O19	H21	0.975736
O19	H20	0.972287

Solvation input


CPCM Dielectric	-0.07522093Eh
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	-534.00269182	Eh
Nuclear Repulsion	382.28697417	Eh
Electronic Energy	-916.28966599	Eh
One Electron Energy	-1497.27241977	Eh
Two Electron Energy	580.98275378	Eh
Potential Energy	-1064.68620518	Eh
Kinetic Energy	530.68351336	Eh
Virial Ratio	2.00625453

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.33474	-0.27762	-1.61236
y	-1.18861	-0.12605	-1.31465
z	0.92783	0.21442	1.14225
μ [Debye]			6.03255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00269182	Eh
Dispersion correction	-0.00725744	Eh
Final Single Point Energy	-533.95553312	Eh
CPCM Dielectric	-0.07522093	Eh
Nuclear Repulsion	382.28697417	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF88_orca
O	-0.467011	2.764018	-1.072620
H	0.147510	3.201147	-0.474945
H	-0.933024	2.111007	-0.508275
H	0.559628	1.744485	-2.040874
O	-1.593405	0.856004	0.509989
H	-2.466927	0.955014	0.900741
O	-1.293503	-1.509374	-0.747813
H	-0.313463	-1.394764	-0.788348
H	-1.593875	-0.014497	0.043846
H	-1.432372	-2.181316	-0.073251
O	1.139620	1.134031	-2.549947
H	0.561857	0.759077	-3.221580
O	1.356976	-0.934390	-0.742153
H	1.314752	-0.487555	0.125176
H	1.329537	-0.202444	-1.395503
O	0.275769	-2.321984	2.652043
H	-0.015689	-2.626547	1.786597
H	1.132227	-2.744958	2.770214
O	0.887164	0.279133	1.781152
H	0.015854	0.579845	1.471744
H	0.701648	-0.591611	2.180462

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	0.962254
O1	H3	0.980855
H4	O11	0.983972
O5	H6	0.962045
O5	H9	0.987452
O7	H10	0.962198
O7	H8	0.987551
O11	H12	0.962025
O13	H15	0.981511
O13	H14	0.976578
O16	H18	0.962492
O16	H17	0.962654
O19	H21	0.975736
O19	H20	0.972287

Solvation input


CPCM Dielectric	-0.07522361Eh
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	-534.00269618	Eh
Nuclear Repulsion	382.28697417	Eh
Electronic Energy	-916.28967036	Eh
One Electron Energy	-1497.27247163	Eh
Two Electron Energy	580.98280127	Eh
Potential Energy	-1064.68626931	Eh
Kinetic Energy	530.68357312	Eh
Virial Ratio	2.00625443

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.33474	-0.27773	-1.61247
y	-1.18861	-0.12603	-1.31463
z	0.92783	0.21433	1.14217
μ [Debye]			6.03261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00269618	Eh
Dispersion correction	-0.00725744	Eh
Final Single Point Energy	-533.95553749	Eh
CPCM Dielectric	-0.07522361	Eh
Nuclear Repulsion	382.28697417	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/water CONF88_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496197
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 )
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

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