/8H2O/8h2O-solo/water CONF13

Title:	/8H2O/8h2O-solo/water CONF13_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495697
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 )
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 )

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF13_orca
O	-0.154475	1.262364	-2.299618
H	0.633905	1.275479	-1.729310
H	-0.535587	0.384410	-2.120157
H	-0.706508	0.750442	1.453052
H	-1.275769	-2.065295	-1.812843
O	0.754916	-2.448391	2.069543
H	1.293448	-1.817716	2.575557
O	-1.390339	-0.955622	1.283823
H	-1.329046	-1.121152	0.316069
H	-0.085895	-1.966297	1.884070
H	-2.324680	-1.126423	1.532495
O	-0.250578	1.610422	1.414538
H	-0.756031	2.132960	0.757932
O	-0.873932	-1.319825	-1.352097
H	0.059305	-1.590036	-1.155336
O	-1.581764	2.950740	-0.659838
H	-1.128417	2.373526	-1.316142
H	-1.138713	3.801766	-0.749437
O	1.778484	0.927839	-0.221278
H	2.566238	1.439592	-0.013380
H	1.089904	1.194112	0.440682
O	1.641034	-1.823761	-0.519263
H	1.403513	-2.134770	0.378707
H	1.823672	-0.869656	-0.398231

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	0.973122
O1	H3	0.973784
H4	O12	0.974126
H5	O14	0.964098
O6	H10	0.986802
O6	H7	0.971503
O8	H9	0.983720
O8	H11	0.981837
O12	H13	0.979622
O14	H15	0.991292
O16	H17	0.984599
O16	H18	0.963622
O19	H20	0.962117
O19	H21	0.991582
O22	H23	0.979537
O22	H24	0.978939

Solvation input


CPCM Dielectric	-0.06570996Eh
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	-610.30217772	Eh
Nuclear Repulsion	496.50243937	Eh
Electronic Energy	-1106.80461710	Eh
One Electron Energy	-1830.45343584	Eh
Two Electron Energy	723.64881874	Eh
Potential Energy	-1216.67342673	Eh
Kinetic Energy	606.37124901	Eh
Virial Ratio	2.00648271

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.21421	-0.18639	-0.40060
y	0.21093	-0.17410	0.03682
z	0.50949	0.04682	0.55631
μ [Debye]			1.74500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30217772	Eh
Dispersion correction	-0.00916097	Eh
Final Single Point Energy	-610.23962757	Eh
CPCM Dielectric	-0.06570996	Eh
Nuclear Repulsion	496.50243937	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF13_orca
O	-0.152780	1.262330	-2.302274
H	0.636299	1.272141	-1.733524
H	-0.532890	0.384225	-2.124431
H	-0.711850	0.749105	1.449244
H	-1.274701	-2.064741	-1.810536
O	0.753855	-2.448673	2.063182
H	1.287482	-1.829083	2.572347
O	-1.400401	-0.953925	1.289748
H	-1.343103	-1.098376	0.317211
H	-0.079956	-1.961743	1.887403
H	-2.317591	-1.131018	1.531379
O	-0.249152	1.606543	1.410866
H	-0.756984	2.130301	0.758707
O	-0.874583	-1.319918	-1.350156
H	0.054499	-1.594105	-1.144194
O	-1.578193	2.940588	-0.659067
H	-1.123033	2.367429	-1.314787
H	-1.136719	3.791601	-0.742434
O	1.779693	0.934153	-0.225694
H	2.565335	1.446362	-0.012359
H	1.093426	1.191045	0.439849
O	1.640952	-1.817553	-0.520396
H	1.407220	-2.126861	0.377953
H	1.825870	-0.865103	-0.398514

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	0.972738
O1	H3	0.973232
H4	O12	0.975070
H5	O14	0.962707
O6	H10	0.981448
O6	H7	0.963275
O8	H9	0.984874
O8	H11	0.964876
O12	H13	0.978533
O14	H15	0.990350
O16	H17	0.982675
O16	H18	0.962327
O19	H20	0.961823
O19	H21	0.989901
O22	H23	0.978434
O22	H24	0.977860

Solvation input


CPCM Dielectric	-0.06535764Eh
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	-610.30263388	Eh
Nuclear Repulsion	496.85976320	Eh
Electronic Energy	-1107.16239707	Eh
One Electron Energy	-1831.12044609	Eh
Two Electron Energy	723.95804902	Eh
Potential Energy	-1216.75136973	Eh
Kinetic Energy	606.44873585	Eh
Virial Ratio	2.00635486

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20433	-0.17998	-0.38430
y	0.21150	-0.17600	0.03550
z	0.53345	0.05110	0.58456
μ [Debye]			1.78045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30263388	Eh
Dispersion correction	-0.00916831	Eh
Final Single Point Energy	-610.2402052	Eh
CPCM Dielectric	-0.06535764	Eh
Nuclear Repulsion	496.8597632	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF13_orca
O	-0.148103	1.261736	-2.307375
H	0.639568	1.270693	-1.736611
H	-0.529477	0.384472	-2.129181
H	-0.713493	0.748394	1.451197
H	-1.273454	-2.063502	-1.806892
O	0.754278	-2.451409	2.060100
H	1.282966	-1.833963	2.573645
O	-1.408569	-0.946013	1.293612
H	-1.348783	-1.102007	0.323860
H	-0.078137	-1.966287	1.885243
H	-2.320144	-1.130936	1.535445
O	-0.248536	1.604720	1.410554
H	-0.757134	2.125308	0.756544
O	-0.878466	-1.316370	-1.346387
H	0.053338	-1.582927	-1.144030
O	-1.575755	2.930909	-0.659028
H	-1.119046	2.359664	-1.314780
H	-1.133731	3.781814	-0.736473
O	1.782194	0.938835	-0.228150
H	2.565902	1.453098	-0.012703
H	1.094362	1.196264	0.434653
O	1.639360	-1.814021	-0.521235
H	1.407318	-2.121607	0.377782
H	1.826245	-0.862134	-0.400304

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	0.972768
O1	H3	0.973032
H4	O12	0.975259
H5	O14	0.962438
O6	H10	0.979200
O6	H7	0.961498
O8	H9	0.984036
O8	H11	0.961066
O12	H13	0.978475
O14	H15	0.990081
O16	H17	0.982301
O16	H18	0.961989
O19	H20	0.961812
O19	H21	0.989288
O22	H23	0.978102
O22	H24	0.977568

Solvation input


CPCM Dielectric	-0.06537035Eh
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	-610.30265932	Eh
Nuclear Repulsion	496.94810268	Eh
Electronic Energy	-1107.25076200	Eh
One Electron Energy	-1831.27952783	Eh
Two Electron Energy	724.02876583	Eh
Potential Energy	-1216.77108254	Eh
Kinetic Energy	606.46842322	Eh
Virial Ratio	2.00632224

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.19686	-0.17536	-0.37222
y	0.19940	-0.17995	0.01945
z	0.54371	0.05317	0.59687
μ [Debye]			1.78864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30265932	Eh
Dispersion correction	-0.00916979	Eh
Final Single Point Energy	-610.24027342	Eh
CPCM Dielectric	-0.06537035	Eh
Nuclear Repulsion	496.94810268	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF13_orca
O	-0.142687	1.260947	-2.313631
H	0.645087	1.269947	-1.742861
H	-0.523923	0.383852	-2.134906
H	-0.714673	0.746361	1.452778
H	-1.275985	-2.059585	-1.803291
O	0.755654	-2.456105	2.055599
H	1.282241	-1.841438	2.574307
O	-1.416278	-0.941893	1.297648
H	-1.357477	-1.090721	0.327025
H	-0.077008	-1.972280	1.886232
H	-2.326559	-1.130403	1.539691
O	-0.248282	1.602175	1.411701
H	-0.757188	2.120813	0.755930
O	-0.880110	-1.312314	-1.343949
H	0.049145	-1.582805	-1.135959
O	-1.572544	2.919402	-0.658303
H	-1.115682	2.350440	-1.315896
H	-1.131535	3.770983	-0.732293
O	1.783670	0.947133	-0.232368
H	2.565360	1.463107	-0.013405
H	1.096008	1.196961	0.433309
O	1.640153	-1.807288	-0.523035
H	1.408203	-2.116656	0.375341
H	1.827130	-0.855883	-0.400221

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	0.972855
O1	H3	0.972923
H4	O12	0.975513
H5	O14	0.962354
O6	H10	0.977803
O6	H7	0.961336
O8	H9	0.983726
O8	H11	0.960590
O12	H13	0.978778
O14	H15	0.989919
O16	H17	0.982278
O16	H18	0.961849
O19	H20	0.961880
O19	H21	0.989151
O22	H23	0.978054
O22	H24	0.977351

Solvation input


CPCM Dielectric	-0.06540324Eh
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	-610.30266733	Eh
Nuclear Repulsion	496.95617241	Eh
Electronic Energy	-1107.25883975	Eh
One Electron Energy	-1831.29509054	Eh
Two Electron Energy	724.03625079	Eh
Potential Energy	-1216.77166288	Eh
Kinetic Energy	606.46899555	Eh
Virial Ratio	2.00632130

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20477	-0.17191	-0.37668
y	0.19026	-0.18294	0.00732
z	0.56472	0.05595	0.62067
μ [Debye]			1.84550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30266733	Eh
Dispersion correction	-0.00916885	Eh
Final Single Point Energy	-610.24031583	Eh
CPCM Dielectric	-0.06540324	Eh
Nuclear Repulsion	496.95617241	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF13_orca
O	-0.133847	1.258528	-2.322911
H	0.652895	1.268598	-1.750424
H	-0.516715	0.382539	-2.142085
H	-0.714621	0.743212	1.457011
H	-1.277399	-2.055526	-1.798779
O	0.756045	-2.463669	2.050338
H	1.282872	-1.853692	2.575446
O	-1.426954	-0.935838	1.304405
H	-1.367289	-1.085282	0.334495
H	-0.076918	-1.979307	1.889001
H	-2.337637	-1.127843	1.547036
O	-0.248285	1.599249	1.413552
H	-0.758751	2.114193	0.755121
O	-0.885400	-1.306556	-1.338730
H	0.046010	-1.571720	-1.134191
O	-1.568300	2.902846	-0.658885
H	-1.108414	2.339001	-1.319196
H	-1.129218	3.756063	-0.726008
O	1.785729	0.956744	-0.235905
H	2.565022	1.476262	-0.016464
H	1.097484	1.203224	0.430215
O	1.638481	-1.799050	-0.524985
H	1.409270	-2.108888	0.373992
H	1.828681	-0.848319	-0.402688

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	0.973039
O1	H3	0.972956
H4	O12	0.975785
H5	O14	0.962426
O6	H10	0.976966
O6	H7	0.961955
O8	H9	0.983168
O8	H11	0.961810
O12	H13	0.979425
O14	H15	0.989784
O16	H17	0.982561
O16	H18	0.961914
O19	H20	0.961952
O19	H21	0.989014
O22	H23	0.978109
O22	H24	0.977252

Solvation input


CPCM Dielectric	-0.06541069Eh
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	-610.30267123	Eh
Nuclear Repulsion	496.92773874	Eh
Electronic Energy	-1107.23040997	Eh
One Electron Energy	-1831.25165119	Eh
Two Electron Energy	724.02124121	Eh
Potential Energy	-1216.76587796	Eh
Kinetic Energy	606.46320673	Eh
Virial Ratio	2.00633091

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.19949	-0.16825	-0.36774
y	0.18979	-0.18693	0.00286
z	0.58159	0.05854	0.64013
μ [Debye]			1.87648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30267123	Eh
Dispersion correction	-0.00916531	Eh
Final Single Point Energy	-610.2403582	Eh
CPCM Dielectric	-0.06541069	Eh
Nuclear Repulsion	496.92773874	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF13_orca
O	-0.128009	1.257502	-2.327990
H	0.658330	1.268373	-1.754830
H	-0.511133	0.381399	-2.147648
H	-0.714345	0.741441	1.461508
H	-1.280884	-2.048681	-1.796875
O	0.757704	-2.468786	2.048519
H	1.283043	-1.858658	2.575636
O	-1.430041	-0.936476	1.309381
H	-1.369824	-1.088884	0.340068
H	-0.077568	-1.987082	1.888390
H	-2.343177	-1.122588	1.551314
O	-0.248426	1.597565	1.414981
H	-0.758585	2.110454	0.754111
O	-0.887981	-1.300064	-1.336822
H	0.042324	-1.567822	-1.130026
O	-1.566097	2.894644	-0.659932
H	-1.105685	2.331524	-1.320920
H	-1.127164	3.747906	-0.727176
O	1.785997	0.963475	-0.237491
H	2.564101	1.484684	-0.017853
H	1.097188	1.206263	0.429660
O	1.637843	-1.793081	-0.526029
H	1.407686	-2.105923	0.371773
H	1.827459	-0.842401	-0.402442

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	0.973118
O1	H3	0.973069
H4	O12	0.975804
H5	O14	0.962522
O6	H10	0.977425
O6	H7	0.962335
O8	H9	0.983068
O8	H11	0.962801
O12	H13	0.979830
O14	H15	0.989912
O16	H17	0.982847
O16	H18	0.961894
O19	H20	0.961949
O19	H21	0.989189
O22	H23	0.978208
O22	H24	0.977251

Solvation input


CPCM Dielectric	-0.06549642Eh
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	-610.30268997	Eh
Nuclear Repulsion	496.90641060	Eh
Electronic Energy	-1107.20910057	Eh
One Electron Energy	-1831.21391786	Eh
Two Electron Energy	724.00481729	Eh
Potential Energy	-1216.75964669	Eh
Kinetic Energy	606.45695673	Eh
Virial Ratio	2.00634131

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20827	-0.16744	-0.37571
y	0.18349	-0.18759	-0.00410
z	0.58719	0.06035	0.64755
μ [Debye]			1.90294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30268997	Eh
Dispersion correction	-0.00916412	Eh
Final Single Point Energy	-610.24037158	Eh
CPCM Dielectric	-0.06549642	Eh
Nuclear Repulsion	496.9064106	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF13_orca
O	-0.128009	1.257502	-2.327990
H	0.658330	1.268373	-1.754830
H	-0.511133	0.381399	-2.147648
H	-0.714345	0.741441	1.461508
H	-1.280884	-2.048681	-1.796875
O	0.757704	-2.468786	2.048519
H	1.283043	-1.858658	2.575636
O	-1.430041	-0.936476	1.309381
H	-1.369824	-1.088884	0.340068
H	-0.077568	-1.987082	1.888390
H	-2.343177	-1.122588	1.551314
O	-0.248426	1.597565	1.414981
H	-0.758585	2.110454	0.754111
O	-0.887981	-1.300064	-1.336822
H	0.042324	-1.567822	-1.130026
O	-1.566097	2.894644	-0.659932
H	-1.105685	2.331524	-1.320920
H	-1.127164	3.747906	-0.727176
O	1.785997	0.963475	-0.237491
H	2.564101	1.484684	-0.017853
H	1.097188	1.206263	0.429660
O	1.637843	-1.793081	-0.526029
H	1.407686	-2.105923	0.371773
H	1.827459	-0.842401	-0.402442

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	0.973118
O1	H3	0.973069
H4	O12	0.975804
H5	O14	0.962522
O6	H10	0.977425
O6	H7	0.962335
O8	H9	0.983068
O8	H11	0.962801
O12	H13	0.979830
O14	H15	0.989912
O16	H17	0.982847
O16	H18	0.961894
O19	H20	0.961949
O19	H21	0.989189
O22	H23	0.978208
O22	H24	0.977251

Solvation input


CPCM Dielectric	-0.06549596Eh
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	-610.30270770	Eh
Nuclear Repulsion	496.90641060	Eh
Electronic Energy	-1107.20911830	Eh
One Electron Energy	-1831.21491399	Eh
Two Electron Energy	724.00579569	Eh
Potential Energy	-1216.76087592	Eh
Kinetic Energy	606.45816822	Eh
Virial Ratio	2.00633933

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20827	-0.16727	-0.37554
y	0.18349	-0.18767	-0.00418
z	0.58719	0.06028	0.64747
μ [Debye]			1.90257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.3027077	Eh
Dispersion correction	-0.00916412	Eh
Final Single Point Energy	-610.24038931	Eh
CPCM Dielectric	-0.06549596	Eh
Nuclear Repulsion	496.9064106	Eh

Report data

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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

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