/8H2O/8h2O-solo/water CONF24

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF24_orca
O	1.257741	1.004634	-1.391639
H	1.668510	1.485720	-0.632317
H	1.730349	1.293807	-2.178685
H	-1.964331	-1.535410	-1.253255
H	-1.854917	0.578790	-1.342119
O	2.225137	2.140027	0.848005
H	1.966261	1.365475	1.399145
O	-1.185039	-2.233287	0.162075
H	-1.352138	-1.487760	0.764091
H	1.569725	2.812756	1.056610
H	-0.246173	-2.118232	-0.078297
O	-2.363134	-1.028199	-1.995074
H	-3.313647	-1.093714	-1.850373
O	-1.474232	1.367266	-0.903208
H	-0.530875	1.337058	-1.150083
O	-1.307931	0.255377	1.554917
H	-1.994332	0.608770	2.129017
H	-1.392643	0.737042	0.695774
O	1.461702	-1.538054	-0.383364
H	2.142062	-2.059491	-0.821540
H	1.432985	-0.679632	-0.856138
O	1.379811	-0.105519	2.142851
H	0.421216	0.062626	2.049809
H	1.570080	-0.711896	1.408689

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	0.962508
O1	H2	0.988304
H4	O12	0.983159
H5	O14	0.979417
O6	H7	0.985243
O6	H10	0.962105
O8	H11	0.975954
O8	H9	0.972705
O12	H13	0.963694
O14	H15	0.975593
O16	H18	0.988587
O16	H17	0.962093
O19	H20	0.962696
O19	H21	0.980422
O22	H23	0.977668
O22	H24	0.971025

Solvation input


CPCM Dielectric	-0.06461146Eh
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	-610.30214500	Eh
Nuclear Repulsion	497.93903306	Eh
Electronic Energy	-1108.24117806	Eh
One Electron Energy	-1833.42160452	Eh
Two Electron Energy	725.18042646	Eh
Potential Energy	-1216.75821022	Eh
Kinetic Energy	606.45606521	Eh
Virial Ratio	2.00634189

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.11318	0.25569	0.14251
y	0.72534	0.08185	0.80718
z	-0.60662	-0.06645	-0.67308
μ [Debye]			2.69585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.302145	Eh
Dispersion correction	-0.00916937	Eh
Final Single Point Energy	-610.24023831	Eh
CPCM Dielectric	-0.06461146	Eh
Nuclear Repulsion	497.93903306	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF24_orca
O	1.258267	1.003113	-1.390675
H	1.666781	1.487601	-0.632257
H	1.731111	1.290897	-2.177937
H	-1.966538	-1.536058	-1.254561
H	-1.853801	0.577083	-1.344164
O	2.224953	2.140457	0.846339
H	1.966343	1.365956	1.397589
O	-1.184354	-2.232714	0.158060
H	-1.351882	-1.488896	0.762233
H	1.570854	2.813955	1.057632
H	-0.245365	-2.116117	-0.081219
O	-2.367383	-1.030060	-1.996402
H	-3.315322	-1.085586	-1.841615
O	-1.473849	1.365060	-0.903068
H	-0.530074	1.335689	-1.148813
O	-1.308617	0.253709	1.554180
H	-1.995105	0.607554	2.127686
H	-1.391837	0.735970	0.695204
O	1.464331	-1.537957	-0.381463
H	2.145061	-2.058139	-0.818786
H	1.434054	-0.680170	-0.855163
O	1.379131	-0.102476	2.141734
H	0.419551	0.060310	2.050609
H	1.569868	-0.711019	1.409719

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	0.962384
O1	H2	0.988337
H4	O12	0.983381
H5	O14	0.979713
O6	H7	0.985194
O6	H10	0.962336
O8	H11	0.975986
O8	H9	0.972808
O12	H13	0.962097
O14	H15	0.975687
O16	H18	0.988606
O16	H17	0.961967
O19	H20	0.961891
O19	H21	0.980361
O22	H23	0.977546
O22	H24	0.970851

Solvation input


CPCM Dielectric	-0.06454624Eh
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	-610.30217151	Eh
Nuclear Repulsion	497.99587241	Eh
Electronic Energy	-1108.29804392	Eh
One Electron Energy	-1833.52802054	Eh
Two Electron Energy	725.22997661	Eh
Potential Energy	-1216.76432953	Eh
Kinetic Energy	606.46215802	Eh
Virial Ratio	2.00633183

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.10925	0.25657	0.14732
y	0.73311	0.08223	0.81535
z	-0.59202	-0.06456	-0.65658
μ [Debye]			2.68709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30217151	Eh
Dispersion correction	-0.00917184	Eh
Final Single Point Energy	-610.24024239	Eh
CPCM Dielectric	-0.06454624	Eh
Nuclear Repulsion	497.99587241	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF24_orca
O	1.258267	1.003113	-1.390675
H	1.666781	1.487601	-0.632257
H	1.731111	1.290897	-2.177937
H	-1.966538	-1.536058	-1.254561
H	-1.853801	0.577083	-1.344164
O	2.224953	2.140457	0.846339
H	1.966343	1.365956	1.397589
O	-1.184354	-2.232714	0.158060
H	-1.351882	-1.488896	0.762233
H	1.570854	2.813955	1.057632
H	-0.245365	-2.116117	-0.081219
O	-2.367383	-1.030060	-1.996402
H	-3.315322	-1.085586	-1.841615
O	-1.473849	1.365060	-0.903068
H	-0.530074	1.335689	-1.148813
O	-1.308617	0.253709	1.554180
H	-1.995105	0.607554	2.127686
H	-1.391837	0.735970	0.695204
O	1.464331	-1.537957	-0.381463
H	2.145061	-2.058139	-0.818786
H	1.434054	-0.680170	-0.855163
O	1.379131	-0.102476	2.141734
H	0.419551	0.060310	2.050609
H	1.569868	-0.711019	1.409719

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	0.962384
O1	H2	0.988337
H4	O12	0.983381
H5	O14	0.979713
O6	H7	0.985194
O6	H10	0.962336
O8	H11	0.975986
O8	H9	0.972808
O12	H13	0.962097
O14	H15	0.975687
O16	H18	0.988606
O16	H17	0.961967
O19	H20	0.961891
O19	H21	0.980361
O22	H23	0.977546
O22	H24	0.970851

Solvation input


CPCM Dielectric	-0.06454667Eh
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	-610.30215363	Eh
Nuclear Repulsion	497.99587241	Eh
Electronic Energy	-1108.29802604	Eh
One Electron Energy	-1833.52717749	Eh
Two Electron Energy	725.22915144	Eh
Potential Energy	-1216.76319833	Eh
Kinetic Energy	606.46104470	Eh
Virial Ratio	2.00633364

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.10925	0.25653	0.14727
y	0.73311	0.08210	0.81521
z	-0.59202	-0.06469	-0.65671
μ [Debye]			2.68701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30215363	Eh
Dispersion correction	-0.00917184	Eh
Final Single Point Energy	-610.24022451	Eh
CPCM Dielectric	-0.06454667	Eh
Nuclear Repulsion	497.99587241	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-solo/water CONF24_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495747
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16O8
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