/15H2O/14H2OH3O/water CONF303

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF303_orca
O	-0.393541	0.971067	0.899416
H	0.444450	3.974288	1.362142
H	-2.038954	-1.262243	-0.777533
O	-2.669984	0.405946	-0.410404
H	-2.455596	0.932898	-1.205682
O	-0.250419	-0.444992	-3.184984
H	0.156300	-0.411342	-4.056574
H	-3.586612	0.647782	-0.149583
H	-0.815936	0.355196	-3.121169
O	0.809891	3.315923	0.762528
H	0.281342	2.493238	0.906321
O	-1.573470	-2.067445	-1.079331
H	-1.075629	-1.760533	-1.850489
O	0.253238	-2.773823	0.760585
H	0.281719	-3.757912	0.828289
H	3.042737	0.578886	1.989808
O	2.398430	-1.591708	0.094327
H	1.568978	-2.147923	0.343698
H	2.016214	-0.812149	-0.492732
O	3.260971	2.214701	1.496223
H	2.407340	2.635532	1.262784
H	3.558074	2.690563	2.277535
O	2.959504	-0.372590	2.244455
H	2.085801	-0.454175	2.665282
H	2.699026	-1.125745	0.969168
O	0.223427	-0.905343	2.803261
H	-0.357534	-1.093400	3.547054
H	0.154668	-1.674920	2.202900
O	0.392499	-5.461618	0.976398
H	1.243797	-5.705343	0.597469
H	-0.249228	-5.833270	0.361970
O	1.377765	0.321461	-1.135584
H	0.719866	0.589149	-0.455021
H	0.846198	0.012488	-1.904578
O	0.301255	3.496539	-1.958148
H	1.051789	2.983934	-2.287264
H	0.439753	3.515852	-0.987834
O	-1.695324	1.786843	-2.604661
H	-1.005962	2.446432	-2.349658
H	-2.257006	2.224988	-3.251922
O	-5.220415	1.074305	0.285816
H	-5.726738	0.256544	0.323172
H	-1.287599	0.786047	0.530439
H	-5.197930	1.382197	1.198788
H	-0.242846	0.340415	1.634125
H	-0.434414	-2.540959	0.085463

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H45	0.979912
O1	H43	0.984742
H2	O10	0.962564
H3	O12	0.977808
O4	H8	0.983219
O4	H5	0.977808
O6	H7	0.962404
O6	H9	0.981928
O10	H11	0.988358
O12	H13	0.967846
O14	H15	0.986826
O14	H46	0.991403
H16	O23	0.988473
O17	H18	1.029345
O17	H19	1.048065
O17	H25	1.035773
O20	H22	0.961854
O20	H21	0.979938
O23	H24	0.973195
O26	H28	0.978473
O26	H27	0.962346
O29	H30	0.963170
O29	H31	0.963048
O32	H34	0.984571
O32	H33	0.983694
O35	H37	0.980339
O35	H36	0.966635
O38	H39	0.987575
O38	H40	0.962499
O41	H44	0.963754
O41	H42	0.962544

Solvation input


CPCM Dielectric	-0.15966390Eh
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	-1144.78900438	Eh
Nuclear Repulsion	1442.12572736	Eh
Electronic Energy	-2586.91473173	Eh
One Electron Energy	-4436.30765400	Eh
Two Electron Energy	1849.39292227	Eh
Potential Energy	-2282.20572040	Eh
Kinetic Energy	1137.41671602	Eh
Virial Ratio	2.00648161

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.39433	0.25387	-3.14046
y	0.27368	-0.77585	-0.50218
z	0.24871	0.19632	0.44503
μ [Debye]			8.16259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.78900438	Eh
Dispersion correction	-0.02016027	Eh
Final Single Point Energy	-1144.66798696	Eh
CPCM Dielectric	-0.1596639	Eh
Nuclear Repulsion	1442.12572736	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF303_orca
O	-0.392308	0.972991	0.898676
H	0.450693	3.975830	1.361584
H	-2.036814	-1.262837	-0.777180
O	-2.667898	0.404833	-0.411876
H	-2.455064	0.932622	-1.207014
O	-0.251188	-0.444077	-3.182208
H	0.155607	-0.410509	-4.053776
H	-3.583611	0.646624	-0.149370
H	-0.817760	0.355421	-3.118586
O	0.813539	3.315526	0.762367
H	0.282533	2.495049	0.908234
O	-1.571234	-2.068027	-1.078737
H	-1.073585	-1.761627	-1.850139
O	0.252466	-2.772671	0.761642
H	0.282118	-3.756604	0.829233
H	3.040323	0.577469	1.988153
O	2.397081	-1.590329	0.094045
H	1.566462	-2.146212	0.340515
H	2.017905	-0.808182	-0.491662
O	3.260627	2.212630	1.499811
H	2.410865	2.631908	1.253846
H	3.547915	2.689481	2.284576
O	2.957918	-0.373450	2.244587
H	2.083878	-0.454734	2.664757
H	2.696631	-1.127918	0.971136
O	0.221789	-0.904933	2.801396
H	-0.360385	-1.092115	3.544391
H	0.153329	-1.674347	2.200727
O	0.391270	-5.460487	0.975900
H	1.243323	-5.702024	0.597463
H	-0.250500	-5.830065	0.360325
O	1.378075	0.323489	-1.135544
H	0.720346	0.592491	-0.455159
H	0.845553	0.013045	-1.903576
O	0.296655	3.491709	-1.956441
H	1.045402	2.986218	-2.290936
H	0.442122	3.509836	-0.988116
O	-1.697263	1.785800	-2.604398
H	-1.006259	2.443651	-2.348053
H	-2.256270	2.224220	-3.253541
O	-5.217921	1.073739	0.286673
H	-5.723120	0.255238	0.325084
H	-1.285495	0.786708	0.528737
H	-5.191382	1.378345	1.199650
H	-0.241595	0.341877	1.632892
H	-0.434854	-2.539860	0.086049

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H45	0.979843
O1	H43	0.984550
H2	O10	0.962663
H3	O12	0.977769
O4	H8	0.982803
O4	H5	0.977806
O6	H7	0.962414
O6	H9	0.981962
O10	H11	0.988143
O12	H13	0.967779
O14	H15	0.986697
O14	H46	0.991482
H16	O23	0.988330
O17	H18	1.029408
O17	H19	1.048132
O17	H25	1.035781
O20	H22	0.962173
O20	H21	0.978973
O23	H24	0.973188
O26	H28	0.978513
O26	H27	0.962292
O29	H30	0.963093
O29	H31	0.963010
O32	H34	0.984799
O32	H33	0.983816
O35	H37	0.979358
O35	H36	0.963343
O38	H39	0.987911
O38	H40	0.962334
O41	H44	0.962817
O41	H42	0.962624

Solvation input


CPCM Dielectric	-0.15961880Eh
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	-1144.78912274	Eh
Nuclear Repulsion	1442.73211277	Eh
Electronic Energy	-2587.52123551	Eh
One Electron Energy	-4437.49590215	Eh
Two Electron Energy	1849.97466663	Eh
Potential Energy	-2282.22405169	Eh
Kinetic Energy	1137.43492895	Eh
Virial Ratio	2.00646560

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.38868	0.25426	-3.13441
y	0.28006	-0.77092	-0.49086
z	0.23335	0.19302	0.42637
μ [Debye]			8.13664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.78912274	Eh
Dispersion correction	-0.02018053	Eh
Final Single Point Energy	-1144.66799848	Eh
CPCM Dielectric	-0.1596188	Eh
Nuclear Repulsion	1442.73211277	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF303_orca
O	-0.392308	0.972991	0.898676
H	0.450693	3.975830	1.361584
H	-2.036814	-1.262837	-0.777180
O	-2.667898	0.404833	-0.411876
H	-2.455064	0.932622	-1.207014
O	-0.251188	-0.444077	-3.182208
H	0.155607	-0.410509	-4.053776
H	-3.583611	0.646624	-0.149370
H	-0.817760	0.355421	-3.118586
O	0.813539	3.315526	0.762367
H	0.282533	2.495049	0.908234
O	-1.571234	-2.068027	-1.078737
H	-1.073585	-1.761627	-1.850139
O	0.252466	-2.772671	0.761642
H	0.282118	-3.756604	0.829233
H	3.040323	0.577469	1.988153
O	2.397081	-1.590329	0.094045
H	1.566462	-2.146212	0.340515
H	2.017905	-0.808182	-0.491662
O	3.260627	2.212630	1.499811
H	2.410865	2.631908	1.253846
H	3.547915	2.689481	2.284576
O	2.957918	-0.373450	2.244587
H	2.083878	-0.454734	2.664757
H	2.696631	-1.127918	0.971136
O	0.221789	-0.904933	2.801396
H	-0.360385	-1.092115	3.544391
H	0.153329	-1.674347	2.200727
O	0.391270	-5.460487	0.975900
H	1.243323	-5.702024	0.597463
H	-0.250500	-5.830065	0.360325
O	1.378075	0.323489	-1.135544
H	0.720346	0.592491	-0.455159
H	0.845553	0.013045	-1.903576
O	0.296655	3.491709	-1.956441
H	1.045402	2.986218	-2.290936
H	0.442122	3.509836	-0.988116
O	-1.697263	1.785800	-2.604398
H	-1.006259	2.443651	-2.348053
H	-2.256270	2.224220	-3.253541
O	-5.217921	1.073739	0.286673
H	-5.723120	0.255238	0.325084
H	-1.285495	0.786708	0.528737
H	-5.191382	1.378345	1.199650
H	-0.241595	0.341877	1.632892
H	-0.434854	-2.539860	0.086049

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H45	0.979843
O1	H43	0.984550
H2	O10	0.962663
H3	O12	0.977769
O4	H8	0.982803
O4	H5	0.977806
O6	H7	0.962414
O6	H9	0.981962
O10	H11	0.988143
O12	H13	0.967779
O14	H15	0.986697
O14	H46	0.991482
H16	O23	0.988330
O17	H18	1.029408
O17	H19	1.048132
O17	H25	1.035781
O20	H22	0.962173
O20	H21	0.978973
O23	H24	0.973188
O26	H28	0.978513
O26	H27	0.962292
O29	H30	0.963093
O29	H31	0.963010
O32	H34	0.984799
O32	H33	0.983816
O35	H37	0.979358
O35	H36	0.963343
O38	H39	0.987911
O38	H40	0.962334
O41	H44	0.962817
O41	H42	0.962624

Solvation input


CPCM Dielectric	-0.15961885Eh
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	-1144.78906922	Eh
Nuclear Repulsion	1442.73211277	Eh
Electronic Energy	-2587.52118199	Eh
One Electron Energy	-4437.49282285	Eh
Two Electron Energy	1849.97164086	Eh
Potential Energy	-2282.22055896	Eh
Kinetic Energy	1137.43148974	Eh
Virial Ratio	2.00646859

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.38868	0.25427	-3.13441
y	0.28006	-0.77079	-0.49072
z	0.23335	0.19274	0.42609
μ [Debye]			8.13648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.78906922	Eh
Dispersion correction	-0.02018053	Eh
Final Single Point Energy	-1144.66794495	Eh
CPCM Dielectric	-0.15961885	Eh
Nuclear Repulsion	1442.73211277	Eh

Report data

This HTML file

Title:	/15H2O/14H2OH3O/water CONF303_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497039
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H31O15
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