/7H2O/7H2O-solo/water CONF65

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF65_orca
O	0.232913	2.458629	-1.485692
H	0.924066	2.023723	-0.932799
H	0.383800	2.112831	-2.370725
H	-0.609625	1.144229	2.589140
O	-1.721221	0.933074	-0.433040
H	-2.570739	1.384161	-0.428387
O	-0.600328	-2.148896	1.952059
H	-1.482271	-2.312746	2.298756
H	-1.086352	1.539427	-0.884309
H	-0.479459	-1.182300	2.041358
O	-0.298265	0.586402	1.870039
H	-0.905323	0.760353	1.117305
O	-0.944475	-1.775202	-0.812940
H	-1.303505	-0.871654	-0.788984
H	-0.865283	-2.014291	0.131603
O	1.721914	-1.311556	-1.194860
H	2.131103	-1.933534	-0.585999
H	0.757451	-1.484508	-1.105897
O	1.938414	1.087352	0.129524
H	1.906266	0.231244	-0.350890
H	1.296086	0.973739	0.849548

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	0.986168
O1	H3	0.962095
H4	O11	0.961885
O5	H6	0.961864
O5	H9	0.987100
O7	H10	0.978208
O7	H8	0.961701
O11	H12	0.982541
O13	H15	0.977546
O13	H14	0.972561
O16	H17	0.961771
O16	H18	0.983878
O19	H21	0.971559
O19	H20	0.982218

Solvation input


CPCM Dielectric	-0.06476255Eh
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	-534.01018765	Eh
Nuclear Repulsion	392.14152515	Eh
Electronic Energy	-926.15171279	Eh
One Electron Energy	-1517.10000124	Eh
Two Electron Energy	590.94828845	Eh
Potential Energy	-1064.68252292	Eh
Kinetic Energy	530.67233527	Eh
Virial Ratio	2.00628986

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.13225	-0.24646	-2.37871
y	0.59187	0.17632	0.76819
z	1.27313	0.13688	1.41001
μ [Debye]			7.29479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01018765	Eh
Dispersion correction	-0.00751102	Eh
Final Single Point Energy	-533.95843081	Eh
CPCM Dielectric	-0.06476255	Eh
Nuclear Repulsion	392.14152515	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF65_orca
O	0.231757	2.458392	-1.487398
H	0.921111	2.026679	-0.929182
H	0.387849	2.112655	-2.371944
H	-0.606200	1.147035	2.587561
O	-1.719700	0.931448	-0.434032
H	-2.570138	1.381493	-0.428375
O	-0.602922	-2.149199	1.953480
H	-1.489403	-2.311966	2.289462
H	-1.084480	1.541171	-0.881883
H	-0.483029	-1.182145	2.045429
O	-0.298134	0.585003	1.869469
H	-0.905602	0.758405	1.116569
O	-0.942975	-1.777207	-0.807721
H	-1.302384	-0.873768	-0.786609
H	-0.864003	-2.014143	0.137455
O	1.718138	-1.307349	-1.197670
H	2.137674	-1.929636	-0.595235
H	0.755248	-1.487650	-1.099905
O	1.937834	1.087577	0.127228
H	1.906104	0.230604	-0.351794
H	1.298416	0.973082	0.849903

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	0.986504
O1	H3	0.962455
H4	O11	0.962518
O5	H6	0.962194
O5	H9	0.987845
O7	H10	0.978786
O7	H8	0.961886
O11	H12	0.982825
O13	H15	0.977616
O13	H14	0.972534
O16	H17	0.962382
O16	H18	0.984492
O19	H21	0.971712
O19	H20	0.982279

Solvation input


CPCM Dielectric	-0.06472382Eh
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	-534.01028262	Eh
Nuclear Repulsion	392.24172732	Eh
Electronic Energy	-926.25200994	Eh
One Electron Energy	-1517.31062768	Eh
Two Electron Energy	591.05861774	Eh
Potential Energy	-1064.67419392	Eh
Kinetic Energy	530.66391130	Eh
Virial Ratio	2.00630601

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.11988	-0.24644	-2.36633
y	0.59471	0.17511	0.76982
z	1.27746	0.13688	1.41434
μ [Debye]			7.27527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01028262	Eh
Dispersion correction	-0.00751362	Eh
Final Single Point Energy	-533.95844115	Eh
CPCM Dielectric	-0.06472382	Eh
Nuclear Repulsion	392.24172732	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF65_orca
O	0.231757	2.458392	-1.487398
H	0.921111	2.026679	-0.929182
H	0.387849	2.112655	-2.371944
H	-0.606200	1.147035	2.587561
O	-1.719700	0.931448	-0.434032
H	-2.570138	1.381493	-0.428375
O	-0.602922	-2.149199	1.953480
H	-1.489403	-2.311966	2.289462
H	-1.084480	1.541171	-0.881883
H	-0.483029	-1.182145	2.045429
O	-0.298134	0.585003	1.869469
H	-0.905602	0.758405	1.116569
O	-0.942975	-1.777207	-0.807721
H	-1.302384	-0.873768	-0.786609
H	-0.864003	-2.014143	0.137455
O	1.718138	-1.307349	-1.197670
H	2.137674	-1.929636	-0.595235
H	0.755248	-1.487650	-1.099905
O	1.937834	1.087577	0.127228
H	1.906104	0.230604	-0.351794
H	1.298416	0.973082	0.849903

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	0.986504
O1	H3	0.962455
H4	O11	0.962518
O5	H6	0.962194
O5	H9	0.987845
O7	H10	0.978786
O7	H8	0.961886
O11	H12	0.982825
O13	H15	0.977616
O13	H14	0.972534
O16	H17	0.962382
O16	H18	0.984492
O19	H21	0.971712
O19	H20	0.982279

Solvation input


CPCM Dielectric	-0.06472427Eh
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	-534.01031674	Eh
Nuclear Repulsion	392.24172732	Eh
Electronic Energy	-926.25204406	Eh
One Electron Energy	-1517.31274361	Eh
Two Electron Energy	591.06069955	Eh
Potential Energy	-1064.67652838	Eh
Kinetic Energy	530.66621164	Eh
Virial Ratio	2.00630171

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.11988	-0.24654	-2.36642
y	0.59471	0.17499	0.76970
z	1.27746	0.13708	1.41454
μ [Debye]			7.27563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01031674	Eh
Dispersion correction	-0.00751362	Eh
Final Single Point Energy	-533.95847527	Eh
CPCM Dielectric	-0.06472427	Eh
Nuclear Repulsion	392.24172732	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/water CONF65_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496137
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