/7H2O/7H2O-solo/water CONF137

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF137_orca
O	-1.163933	0.908326	-2.313165
H	-1.921408	0.367019	-2.557312
H	-1.286450	1.077203	-1.354598
H	2.794625	-0.315350	1.866566
O	-1.524064	1.233141	0.371657
H	-2.242638	1.826148	0.615933
O	-1.756360	-1.399708	1.050609
H	-1.743226	-0.438887	0.851377
H	-0.730582	1.536443	0.888307
H	-1.707929	-1.447066	2.010646
O	2.358603	0.003029	1.070079
H	1.789476	-0.747731	0.771819
O	0.917434	-0.869381	-2.406358
H	1.697608	-0.329827	-2.238586
H	0.172920	-0.227218	-2.382666
O	0.795659	-1.985894	0.136328
H	0.787767	-1.668110	-0.789883
H	-0.107818	-1.806656	0.470338
O	0.621663	1.927254	1.767251
H	1.279463	1.229135	1.527359
H	0.388428	1.734079	2.680855

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	0.981010
O1	H2	0.962491
H4	O11	0.962222
O5	H6	0.963160
O5	H9	0.994250
O7	H8	0.981347
O7	H10	0.962424
O11	H12	0.988183
O13	H15	0.983481
O13	H14	0.963295
O16	H17	0.979242
O16	H18	0.979775
O19	H21	0.962490
O19	H20	0.988746

Solvation input


CPCM Dielectric	-0.06996203Eh
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	-534.00619867	Eh
Nuclear Repulsion	381.78119703	Eh
Electronic Energy	-915.78739569	Eh
One Electron Energy	-1496.67970785	Eh
Two Electron Energy	580.89231215	Eh
Potential Energy	-1064.69027624	Eh
Kinetic Energy	530.68407757	Eh
Virial Ratio	2.00626007

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.10518	-0.20591	-1.31109
y	0.96191	0.30944	1.27135
z	2.50320	0.11182	2.61502
μ [Debye]			8.10736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00619867	Eh
Dispersion correction	-0.00691241	Eh
Final Single Point Energy	-533.95797714	Eh
CPCM Dielectric	-0.06996203	Eh
Nuclear Repulsion	381.78119703	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF137_orca
O	-1.159566	0.909238	-2.311253
H	-1.919474	0.375774	-2.564309
H	-1.288788	1.074852	-1.353223
H	2.785624	-0.316505	1.870345
O	-1.525310	1.231980	0.373668
H	-2.243701	1.823422	0.620339
O	-1.755155	-1.401790	1.051611
H	-1.746881	-0.443600	0.841993
H	-0.732220	1.532696	0.891936
H	-1.699723	-1.439491	2.011291
O	2.358673	0.003045	1.069860
H	1.789074	-0.745765	0.767487
O	0.913693	-0.871622	-2.399292
H	1.696925	-0.334557	-2.243149
H	0.171950	-0.226834	-2.378542
O	0.797982	-1.982768	0.137222
H	0.788089	-1.666208	-0.789266
H	-0.105087	-1.805028	0.472347
O	0.623092	1.926280	1.764305
H	1.280630	1.227751	1.525111
H	0.389402	1.735075	2.678074

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	0.980789
O1	H2	0.962331
H4	O11	0.961860
O5	H6	0.962671
O5	H9	0.993994
O7	H8	0.980885
O7	H10	0.962019
O11	H12	0.988225
O13	H15	0.983039
O13	H14	0.962430
O16	H17	0.979126
O16	H18	0.979507
O19	H21	0.962364
O19	H20	0.988692

Solvation input


CPCM Dielectric	-0.06994925Eh
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	-534.00626957	Eh
Nuclear Repulsion	382.03892404	Eh
Electronic Energy	-916.04519361	Eh
One Electron Energy	-1497.19456220	Eh
Two Electron Energy	581.14936859	Eh
Potential Energy	-1064.70239627	Eh
Kinetic Energy	530.69612669	Eh
Virial Ratio	2.00623736

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.11620	-0.20759	-1.32378
y	0.96792	0.30865	1.27657
z	2.47893	0.10634	2.58526
μ [Debye]			8.06419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00626957	Eh
Dispersion correction	-0.00692029	Eh
Final Single Point Energy	-533.95797783	Eh
CPCM Dielectric	-0.06994925	Eh
Nuclear Repulsion	382.03892404	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF137_orca
O	-1.159566	0.909238	-2.311253
H	-1.919474	0.375774	-2.564309
H	-1.288788	1.074852	-1.353223
H	2.785624	-0.316505	1.870345
O	-1.525310	1.231980	0.373668
H	-2.243701	1.823422	0.620339
O	-1.755155	-1.401790	1.051611
H	-1.746881	-0.443600	0.841993
H	-0.732220	1.532696	0.891936
H	-1.699723	-1.439491	2.011291
O	2.358673	0.003045	1.069860
H	1.789074	-0.745765	0.767487
O	0.913693	-0.871622	-2.399292
H	1.696925	-0.334557	-2.243149
H	0.171950	-0.226834	-2.378542
O	0.797982	-1.982768	0.137222
H	0.788089	-1.666208	-0.789266
H	-0.105087	-1.805028	0.472347
O	0.623092	1.926280	1.764305
H	1.280630	1.227751	1.525111
H	0.389402	1.735075	2.678074

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	0.980789
O1	H2	0.962331
H4	O11	0.961860
O5	H6	0.962671
O5	H9	0.993994
O7	H8	0.980885
O7	H10	0.962019
O11	H12	0.988225
O13	H15	0.983039
O13	H14	0.962430
O16	H17	0.979126
O16	H18	0.979507
O19	H21	0.962364
O19	H20	0.988692

Solvation input


CPCM Dielectric	-0.06994992Eh
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	-534.00623631	Eh
Nuclear Repulsion	382.03892404	Eh
Electronic Energy	-916.04516035	Eh
One Electron Energy	-1497.19258675	Eh
Two Electron Energy	581.14742640	Eh
Potential Energy	-1064.70022215	Eh
Kinetic Energy	530.69398584	Eh
Virial Ratio	2.00624136

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.11620	-0.20766	-1.32386
y	0.96792	0.30854	1.27645
z	2.47893	0.10603	2.58496
μ [Debye]			8.06353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00623631	Eh
Dispersion correction	-0.00692029	Eh
Final Single Point Energy	-533.95794456	Eh
CPCM Dielectric	-0.06994992	Eh
Nuclear Repulsion	382.03892404	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/water CONF137_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496029
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