/8H2O/8h2O-solo/water CONF8

Title:	/8H2O/8h2O-solo/water CONF8_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495759
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 CONF8_orca
O	1.141901	1.260565	-1.237100
H	1.126605	1.265535	-0.243106
H	1.991131	1.634822	-1.495378
H	-2.038652	0.912371	-1.329050
H	-0.357930	2.114511	-1.633070
O	0.956124	1.194449	1.412717
H	0.083976	0.756444	1.500288
O	0.485514	-2.355111	0.778086
H	0.404111	-2.040933	-0.155544
H	1.590926	0.487434	1.648782
H	0.402733	-3.313060	0.746331
O	-2.320058	0.006274	-1.065337
H	-3.245438	-0.069251	-1.316991
O	-1.284054	2.424525	-1.738914
H	-1.440941	2.972648	-0.959335
O	0.156344	-1.315589	-1.687979
H	0.639948	-0.470867	-1.606986
H	-0.771542	-1.039817	-1.603293
O	-1.398669	-0.315682	1.553539
H	-0.874860	-1.123675	1.427455
H	-1.798879	-0.163684	0.675708
O	2.553011	-1.024257	1.975793
H	1.883611	-1.599334	1.549583
H	2.410322	-1.152025	2.918566

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	0.994124
O1	H3	0.963311
H4	O12	0.984757
H5	O14	0.982353
O6	H10	0.979066
O6	H7	0.979877
O8	H11	0.962043
O8	H9	0.988433
O12	H13	0.961957
O14	H15	0.965814
O16	H18	0.971697
O16	H17	0.976723
O19	H21	0.976657
O19	H20	0.971147
O22	H23	0.980033
O22	H24	0.962032

Solvation input


CPCM Dielectric	-0.06134895Eh
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	-610.30259290	Eh
Nuclear Repulsion	496.80841276	Eh
Electronic Energy	-1107.11100566	Eh
One Electron Energy	-1831.29929967	Eh
Two Electron Energy	724.18829401	Eh
Potential Energy	-1216.75155982	Eh
Kinetic Energy	606.44896692	Eh
Virial Ratio	2.00635441

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.47869	-0.02457	-0.50327
y	-0.48213	-0.01505	-0.49717
z	0.11849	-0.23134	-0.11285
μ [Debye]			1.82088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.3025929	Eh
Dispersion correction	-0.00916633	Eh
Final Single Point Energy	-610.24069034	Eh
CPCM Dielectric	-0.06134895	Eh
Nuclear Repulsion	496.80841276	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF8_orca
O	1.143280	1.260699	-1.236973
H	1.123901	1.271127	-0.243143
H	1.992274	1.634261	-1.493452
H	-2.035868	0.909214	-1.341818
H	-0.358316	2.112118	-1.624482
O	0.956856	1.193013	1.412525
H	0.084477	0.755882	1.501847
O	0.485518	-2.355759	0.777244
H	0.399906	-2.039955	-0.155391
H	1.591421	0.485395	1.647300
H	0.402174	-3.313506	0.743846
O	-2.320406	0.009185	-1.060433
H	-3.244161	-0.070554	-1.316728
O	-1.281628	2.423680	-1.739318
H	-1.443283	2.973624	-0.965642
O	0.155987	-1.314285	-1.687852
H	0.639211	-0.469638	-1.605726
H	-0.772040	-1.039251	-1.601214
O	-1.397435	-0.314385	1.554626
H	-0.871984	-1.121447	1.429297
H	-1.803001	-0.168236	0.678530
O	2.554143	-1.025096	1.974397
H	1.881243	-1.597402	1.549840
H	2.412965	-1.152389	2.917484

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	0.994074
O1	H3	0.962352
H4	O12	0.984983
H5	O14	0.981205
O6	H10	0.979038
O6	H7	0.979851
O8	H9	0.988367
O8	H11	0.961946
O12	H13	0.961961
O14	H15	0.962884
O16	H18	0.971794
O16	H17	0.976565
O19	H21	0.976416
O19	H20	0.971162
O22	H23	0.980090
O22	H24	0.962054

Solvation input


CPCM Dielectric	-0.06129062Eh
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	-610.30259854	Eh
Nuclear Repulsion	496.90209503	Eh
Electronic Energy	-1107.20469356	Eh
One Electron Energy	-1831.48026921	Eh
Two Electron Energy	724.27557564	Eh
Potential Energy	-1216.76361379	Eh
Kinetic Energy	606.46101525	Eh
Virial Ratio	2.00633443

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49418	-0.02467	-0.51885
y	-0.48682	-0.01473	-0.50155
z	0.10997	-0.23156	-0.12159
μ [Debye]			1.86011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30259854	Eh
Dispersion correction	-0.00916816	Eh
Final Single Point Energy	-610.24068157	Eh
CPCM Dielectric	-0.06129062	Eh
Nuclear Repulsion	496.90209503	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF8_orca
O	1.143003	1.263314	-1.235824
H	1.126920	1.265627	-0.241969
H	1.992370	1.635378	-1.491875
H	-2.038916	0.913531	-1.327794
H	-0.358292	2.109876	-1.626976
O	0.955451	1.192789	1.412888
H	0.083281	0.754973	1.501680
O	0.484534	-2.355644	0.777337
H	0.401655	-2.038249	-0.154975
H	1.590475	0.485774	1.648357
H	0.401069	-3.313286	0.741867
O	-2.318895	0.007487	-1.062583
H	-3.243120	-0.071597	-1.317186
O	-1.281361	2.420327	-1.742075
H	-1.442521	2.974311	-0.972672
O	0.156628	-1.313016	-1.686898
H	0.638526	-0.467581	-1.605370
H	-0.771909	-1.039290	-1.601790
O	-1.398927	-0.315146	1.555121
H	-0.872760	-1.121644	1.429601
H	-1.801004	-0.166678	0.677833
O	2.553764	-1.024468	1.973037
H	1.881143	-1.597439	1.548838
H	2.414119	-1.153059	2.916191

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	0.993988
O1	H3	0.961987
H4	O12	0.984703
H5	O14	0.980655
O6	H10	0.979067
O6	H7	0.979922
O8	H11	0.961927
O8	H9	0.988339
O12	H13	0.961909
O14	H15	0.961692
O16	H18	0.971777
O16	H17	0.976541
O19	H21	0.976393
O19	H20	0.971106
O22	H23	0.980132
O22	H24	0.962069

Solvation input


CPCM Dielectric	-0.06133897Eh
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	-610.30261603	Eh
Nuclear Repulsion	496.99050321	Eh
Electronic Energy	-1107.29311923	Eh
One Electron Energy	-1831.65063820	Eh
Two Electron Energy	724.35751897	Eh
Potential Energy	-1216.76800029	Eh
Kinetic Energy	606.46538426	Eh
Virial Ratio	2.00632721

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48889	-0.02404	-0.51294
y	-0.48330	-0.01390	-0.49720
z	0.11799	-0.23067	-0.11268
μ [Debye]			1.83821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30261603	Eh
Dispersion correction	-0.00917166	Eh
Final Single Point Energy	-610.24068047	Eh
CPCM Dielectric	-0.06133897	Eh
Nuclear Repulsion	496.99050321	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF8_orca
O	1.143499	1.262895	-1.234362
H	1.125358	1.269362	-0.240522
H	1.992768	1.635826	-1.490436
H	-2.037289	0.910541	-1.335029
H	-0.357195	2.109435	-1.628608
O	0.955664	1.192587	1.414052
H	0.083342	0.754888	1.502112
O	0.484539	-2.355462	0.776848
H	0.401346	-2.038047	-0.155469
H	1.590600	0.484965	1.647972
H	0.400697	-3.313097	0.741336
O	-2.320191	0.008460	-1.058881
H	-3.243413	-0.072395	-1.316561
O	-1.280804	2.419236	-1.743570
H	-1.443206	2.973495	-0.973750
O	0.155631	-1.312110	-1.686663
H	0.638996	-0.467536	-1.604597
H	-0.772397	-1.036984	-1.600459
O	-1.398154	-0.315264	1.556634
H	-0.873706	-1.122638	1.429655
H	-1.801131	-0.165164	0.679964
O	2.554097	-1.024960	1.972074
H	1.881779	-1.598210	1.547799
H	2.414401	-1.153534	2.915220

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	0.994027
O1	H3	0.962242
H4	O12	0.984907
H5	O14	0.980942
O6	H10	0.979077
O6	H7	0.979939
O8	H11	0.961954
O8	H9	0.988377
O12	H13	0.961912
O14	H15	0.962393
O16	H18	0.971783
O16	H17	0.976566
O19	H21	0.976458
O19	H20	0.971093
O22	H23	0.980121
O22	H24	0.962066

Solvation input


CPCM Dielectric	-0.06129465Eh
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	-610.30257274	Eh
Nuclear Repulsion	497.00306869	Eh
Electronic Energy	-1107.30564143	Eh
One Electron Energy	-1831.68013118	Eh
Two Electron Energy	724.37448975	Eh
Potential Energy	-1216.76403918	Eh
Kinetic Energy	606.46146644	Eh
Virial Ratio	2.00633364

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48910	-0.02415	-0.51325
y	-0.48265	-0.01351	-0.49616
z	0.10518	-0.23145	-0.12627
μ [Debye]			1.84266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30257274	Eh
Dispersion correction	-0.00917171	Eh
Final Single Point Energy	-610.24062192	Eh
CPCM Dielectric	-0.06129465	Eh
Nuclear Repulsion	497.00306869	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF8_orca
O	1.144459	1.263785	-1.233308
H	1.125147	1.270040	-0.239421
H	1.994232	1.636325	-1.488462
H	-2.036989	0.910743	-1.333869
H	-0.356733	2.107540	-1.626604
O	0.955850	1.191737	1.414453
H	0.083266	0.754892	1.504300
O	0.483999	-2.355448	0.776369
H	0.398123	-2.037278	-0.155507
H	1.590531	0.484207	1.649430
H	0.400128	-3.313057	0.740089
O	-2.319550	0.007934	-1.059292
H	-3.243029	-0.072721	-1.316034
O	-1.279968	2.417030	-1.746611
H	-1.445073	2.976640	-0.980954
O	0.155989	-1.310468	-1.686295
H	0.638164	-0.465299	-1.603932
H	-0.772543	-1.036649	-1.600374
O	-1.398108	-0.313868	1.556626
H	-0.871228	-1.120367	1.433596
H	-1.804118	-0.171240	0.680077
O	2.554905	-1.025859	1.969966
H	1.880681	-1.597929	1.547114
H	2.417094	-1.154403	2.913402

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	0.994094
O1	H3	0.962291
H4	O12	0.985037
H5	O14	0.981096
O6	H10	0.979098
O6	H7	0.979954
O8	H9	0.988433
O8	H11	0.961959
O12	H13	0.961891
O14	H15	0.962629
O16	H18	0.971870
O16	H17	0.976518
O19	H21	0.976486
O19	H20	0.971174
O22	H23	0.980125
O22	H24	0.962074

Solvation input


CPCM Dielectric	-0.06127373Eh
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	-610.30265538	Eh
Nuclear Repulsion	497.04262452	Eh
Electronic Energy	-1107.34527991	Eh
One Electron Energy	-1831.76681915	Eh
Two Electron Energy	724.42153924	Eh
Potential Energy	-1216.76417092	Eh
Kinetic Energy	606.46151554	Eh
Virial Ratio	2.00633369

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49733	-0.02461	-0.52194
y	-0.48131	-0.01263	-0.49393
z	0.11573	-0.23079	-0.11507
μ [Debye]			1.84982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30265538	Eh
Dispersion correction	-0.0091717	Eh
Final Single Point Energy	-610.24067936	Eh
CPCM Dielectric	-0.06127373	Eh
Nuclear Repulsion	497.04262452	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF8_orca
O	1.143958	1.264655	-1.232669
H	1.125621	1.268891	-0.238701
H	1.993861	1.636637	-1.487911
H	-2.037270	0.910690	-1.334255
H	-0.357120	2.106665	-1.629059
O	0.955282	1.191618	1.415205
H	0.083065	0.753863	1.504444
O	0.483692	-2.355308	0.776551
H	0.399809	-2.036574	-0.155336
H	1.590639	0.484289	1.649001
H	0.399690	-3.312875	0.739604
O	-2.319339	0.008051	-1.058439
H	-3.242525	-0.073838	-1.315913
O	-1.280264	2.416818	-1.747504
H	-1.444150	2.974840	-0.980910
O	0.155733	-1.309985	-1.685844
H	0.638035	-0.464849	-1.603591
H	-0.772749	-1.036119	-1.599451
O	-1.399031	-0.315160	1.558012
H	-0.873125	-1.121662	1.431400
H	-1.801710	-0.165917	0.681068
O	2.555030	-1.025728	1.969755
H	1.881334	-1.597987	1.546262
H	2.416761	-1.154726	2.913043

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	0.994146
O1	H3	0.962213
H4	O12	0.985086
H5	O14	0.981030
O6	H10	0.979108
O6	H7	0.979977
O8	H11	0.961954
O8	H9	0.988454
O12	H13	0.961910
O14	H15	0.962244
O16	H18	0.971877
O16	H17	0.976543
O19	H21	0.976450
O19	H20	0.971109
O22	H23	0.980149
O22	H24	0.962056

Solvation input


CPCM Dielectric	-0.06131702Eh
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	-610.30266994	Eh
Nuclear Repulsion	497.04637465	Eh
Electronic Energy	-1107.34904460	Eh
One Electron Energy	-1831.76562457	Eh
Two Electron Energy	724.41657998	Eh
Potential Energy	-1216.76466901	Eh
Kinetic Energy	606.46199907	Eh
Virial Ratio	2.00633291

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49105	-0.02387	-0.51493
y	-0.48160	-0.01258	-0.49418
z	0.10784	-0.23105	-0.12321
μ [Debye]			1.84091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30266994	Eh
Dispersion correction	-0.00917327	Eh
Final Single Point Energy	-610.24069195	Eh
CPCM Dielectric	-0.06131702	Eh
Nuclear Repulsion	497.04637465	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF8_orca
O	1.143958	1.264655	-1.232669
H	1.125621	1.268891	-0.238701
H	1.993861	1.636637	-1.487911
H	-2.037270	0.910690	-1.334255
H	-0.357120	2.106665	-1.629059
O	0.955282	1.191618	1.415205
H	0.083065	0.753863	1.504444
O	0.483692	-2.355308	0.776551
H	0.399809	-2.036574	-0.155336
H	1.590639	0.484289	1.649001
H	0.399690	-3.312875	0.739604
O	-2.319339	0.008051	-1.058439
H	-3.242525	-0.073838	-1.315913
O	-1.280264	2.416818	-1.747504
H	-1.444150	2.974840	-0.980910
O	0.155733	-1.309985	-1.685844
H	0.638035	-0.464849	-1.603591
H	-0.772749	-1.036119	-1.599451
O	-1.399031	-0.315160	1.558012
H	-0.873125	-1.121662	1.431400
H	-1.801710	-0.165917	0.681068
O	2.555030	-1.025728	1.969755
H	1.881334	-1.597987	1.546262
H	2.416761	-1.154726	2.913043

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	0.994146
O1	H3	0.962213
H4	O12	0.985086
H5	O14	0.981030
O6	H10	0.979108
O6	H7	0.979977
O8	H11	0.961954
O8	H9	0.988454
O12	H13	0.961910
O14	H15	0.962244
O16	H18	0.971877
O16	H17	0.976543
O19	H21	0.976450
O19	H20	0.971109
O22	H23	0.980149
O22	H24	0.962056

Solvation input


CPCM Dielectric	-0.06131361Eh
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	-610.30266884	Eh
Nuclear Repulsion	497.04637465	Eh
Electronic Energy	-1107.34904349	Eh
One Electron Energy	-1831.76577491	Eh
Two Electron Energy	724.41673142	Eh
Potential Energy	-1216.76455583	Eh
Kinetic Energy	606.46188700	Eh
Virial Ratio	2.00633310

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49105	-0.02408	-0.51513
y	-0.48160	-0.01248	-0.49407
z	0.10784	-0.23079	-0.12295
μ [Debye]			1.84098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30266884	Eh
Dispersion correction	-0.00917327	Eh
Final Single Point Energy	-610.24069084	Eh
CPCM Dielectric	-0.06131361	Eh
Nuclear Repulsion	497.04637465	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