/15H2O/14H2OH3O/water CONF80

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF80_orca
O	-2.644009	0.769029	0.954927
H	0.494334	2.665801	4.091395
H	-1.652812	1.762024	-0.110096
O	1.030492	2.639819	1.029527
H	0.599378	2.727737	1.914487
O	-1.150082	0.153056	3.088479
H	-1.651868	-0.239270	3.810462
H	1.585367	3.443981	0.909211
H	-0.422159	-0.490170	2.875591
O	-0.199715	2.692661	3.424867
H	-0.547857	1.776585	3.393458
O	-1.011238	2.225887	-0.691614
H	-0.253325	2.443262	-0.096511
O	2.555247	4.859254	0.680174
H	2.182102	5.499761	1.293613
H	-1.201104	-2.339470	-0.027764
O	-0.128924	0.541745	-2.299314
H	0.568981	-0.003241	-1.783455
H	-0.859981	-0.140288	-2.564974
O	2.344051	-2.778988	-2.950010
H	2.396075	-2.276804	-3.769244
H	2.243443	-2.098475	-2.258795
O	-0.323721	-2.771580	0.010485
H	-0.278114	-3.271886	-0.822965
H	-0.527635	1.249146	-1.628683
O	2.397616	0.376624	1.143649
H	1.941406	1.257957	1.121240
H	3.333263	0.554173	1.283325
O	0.844965	-1.491447	2.485347
H	0.534790	-2.032698	1.745979
H	1.470114	-0.860068	2.077839
O	-1.841951	-1.227501	-2.886600
H	-2.315610	-1.340148	-2.034512
H	-1.297735	-2.040897	-2.957006
O	1.496067	-0.929506	-1.011588
H	1.926634	-0.445808	-0.265357
H	0.863883	-1.552967	-0.586705
O	-2.788555	-1.558367	-0.341538
H	-2.825259	-0.704184	0.150154
H	-3.578025	-2.049516	-0.093350
O	-0.266593	-3.507006	-2.741391
H	-0.456554	-4.324585	-3.211304
H	-3.467926	1.156672	1.267531
H	0.685065	-3.313318	-2.901469
H	-2.123768	0.541809	1.764895
H	2.299776	5.185120	-0.188296

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	H43	0.962719
O1	H45	0.989105
H2	O10	0.962645
H3	O12	0.982318
O4	H8	0.984398
O4	H5	0.988303
O6	H9	0.994451
O6	H7	0.962792
O10	H11	0.980502
O12	H13	0.987842
O14	H46	0.962130
O14	H15	0.962182
H16	O23	0.978766
O17	H18	1.024789
O17	H19	1.034499
O17	H25	1.053154
O20	H22	0.975191
O20	H21	0.962310
O23	H24	0.973152
O26	H27	0.992662
O26	H28	0.962532
O29	H30	0.967381
O29	H31	0.977504
O32	H34	0.981194
O32	H33	0.981375
O35	H37	0.984320
O35	H36	0.988035
O38	H39	0.986274
O38	H40	0.962334
O41	H42	0.961945
O41	H44	0.984273

Solvation input


CPCM Dielectric	-0.15987111Eh
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	-1144.79983558	Eh
Nuclear Repulsion	1456.66390986	Eh
Electronic Energy	-2601.46374544	Eh
One Electron Energy	-4464.20528070	Eh
Two Electron Energy	1862.74153526	Eh
Potential Energy	-2282.24377077	Eh
Kinetic Energy	1137.44393520	Eh
Virial Ratio	2.00646704

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.81544	-0.10464	-0.92009
y	0.62469	0.63607	1.26075
z	2.16842	-0.38888	1.77954
μ [Debye]			6.01651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79983558	Eh
Dispersion correction	-0.02046868	Eh
Final Single Point Energy	-1144.67403197	Eh
CPCM Dielectric	-0.15987111	Eh
Nuclear Repulsion	1456.66390986	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF80_orca
O	-2.645485	0.769182	0.954494
H	0.501721	2.659813	4.089206
H	-1.652895	1.760791	-0.110785
O	1.030094	2.638114	1.029629
H	0.599550	2.726073	1.914907
O	-1.152434	0.153991	3.089422
H	-1.654036	-0.237961	3.811766
H	1.582889	3.443399	0.907615
H	-0.424453	-0.489335	2.876941
O	-0.195815	2.690757	3.427056
H	-0.546784	1.775785	3.394339
O	-1.011041	2.224430	-0.692164
H	-0.253151	2.441259	-0.096870
O	2.554022	4.858942	0.676112
H	2.186805	5.501280	1.292211
H	-1.200811	-2.340328	-0.027897
O	-0.128532	0.539617	-2.299413
H	0.568674	-0.004735	-1.781882
H	-0.859693	-0.142282	-2.564995
O	2.342828	-2.772606	-2.949991
H	2.400322	-2.271860	-3.769912
H	2.239676	-2.091747	-2.259808
O	-0.323584	-2.772594	0.010352
H	-0.277532	-3.272098	-0.823520
H	-0.527349	1.247969	-1.630162
O	2.398616	0.375732	1.145177
H	1.942759	1.257190	1.121925
H	3.334637	0.552617	1.282156
O	0.842904	-1.490255	2.487837
H	0.533162	-2.031911	1.748653
H	1.468865	-0.859615	2.080230
O	-1.842277	-1.229017	-2.886805
H	-2.315618	-1.341126	-2.034394
H	-1.298296	-2.042579	-2.957114
O	1.495314	-0.929865	-1.009115
H	1.926515	-0.446451	-0.262929
H	0.863662	-1.553997	-0.584267
O	-2.788939	-1.558229	-0.341839
H	-2.826298	-0.704221	0.149992
H	-3.578975	-2.049255	-0.095314
O	-0.265846	-3.507789	-2.741740
H	-0.454247	-4.325676	-3.211733
H	-3.468629	1.159706	1.266158
H	0.684870	-3.311002	-2.903680
H	-2.125965	0.542540	1.765032
H	2.299313	5.191269	-0.190798

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	H43	0.962917
O1	H45	0.989060
H2	O10	0.962266
H3	O12	0.982313
O4	H8	0.984354
O4	H5	0.988343
O6	H9	0.994471
O6	H7	0.962815
O10	H11	0.980522
O12	H13	0.987819
O14	H46	0.962731
O14	H15	0.962821
H16	O23	0.978695
O17	H18	1.024819
O17	H19	1.034464
O17	H25	1.052955
O20	H22	0.974968
O20	H21	0.962457
O23	H24	0.973123
O26	H27	0.992630
O26	H28	0.962386
O29	H30	0.967328
O29	H31	0.977588
O32	H34	0.981194
O32	H33	0.981440
O35	H37	0.984389
O35	H36	0.988138
O38	H39	0.986217
O38	H40	0.962309
O41	H42	0.961939
O41	H44	0.984282

Solvation input


CPCM Dielectric	-0.15979277Eh
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	-1144.79983641	Eh
Nuclear Repulsion	1456.66100604	Eh
Electronic Energy	-2601.46084246	Eh
One Electron Energy	-4464.20794519	Eh
Two Electron Energy	1862.74710273	Eh
Potential Energy	-2282.24156024	Eh
Kinetic Energy	1137.44172382	Eh
Virial Ratio	2.00646900

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.80573	-0.10406	-0.90979
y	0.63301	0.63436	1.26737
z	2.15923	-0.38705	1.77218
μ [Debye]			6.00132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79983641	Eh
Dispersion correction	-0.02046763	Eh
Final Single Point Energy	-1144.67403927	Eh
CPCM Dielectric	-0.15979277	Eh
Nuclear Repulsion	1456.66100604	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF80_orca
O	-2.645485	0.769182	0.954494
H	0.501721	2.659813	4.089206
H	-1.652895	1.760791	-0.110785
O	1.030094	2.638114	1.029629
H	0.599550	2.726073	1.914907
O	-1.152434	0.153991	3.089422
H	-1.654036	-0.237961	3.811766
H	1.582889	3.443399	0.907615
H	-0.424453	-0.489335	2.876941
O	-0.195815	2.690757	3.427056
H	-0.546784	1.775785	3.394339
O	-1.011041	2.224430	-0.692164
H	-0.253151	2.441259	-0.096870
O	2.554022	4.858942	0.676112
H	2.186805	5.501280	1.292211
H	-1.200811	-2.340328	-0.027897
O	-0.128532	0.539617	-2.299413
H	0.568674	-0.004735	-1.781882
H	-0.859693	-0.142282	-2.564995
O	2.342828	-2.772606	-2.949991
H	2.400322	-2.271860	-3.769912
H	2.239676	-2.091747	-2.259808
O	-0.323584	-2.772594	0.010352
H	-0.277532	-3.272098	-0.823520
H	-0.527349	1.247969	-1.630162
O	2.398616	0.375732	1.145177
H	1.942759	1.257190	1.121925
H	3.334637	0.552617	1.282156
O	0.842904	-1.490255	2.487837
H	0.533162	-2.031911	1.748653
H	1.468865	-0.859615	2.080230
O	-1.842277	-1.229017	-2.886805
H	-2.315618	-1.341126	-2.034394
H	-1.298296	-2.042579	-2.957114
O	1.495314	-0.929865	-1.009115
H	1.926515	-0.446451	-0.262929
H	0.863662	-1.553997	-0.584267
O	-2.788939	-1.558229	-0.341839
H	-2.826298	-0.704221	0.149992
H	-3.578975	-2.049255	-0.095314
O	-0.265846	-3.507789	-2.741740
H	-0.454247	-4.325676	-3.211733
H	-3.468629	1.159706	1.266158
H	0.684870	-3.311002	-2.903680
H	-2.125965	0.542540	1.765032
H	2.299313	5.191269	-0.190798

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	H43	0.962917
O1	H45	0.989060
H2	O10	0.962266
H3	O12	0.982313
O4	H8	0.984354
O4	H5	0.988343
O6	H9	0.994471
O6	H7	0.962815
O10	H11	0.980522
O12	H13	0.987819
O14	H46	0.962731
O14	H15	0.962821
H16	O23	0.978695
O17	H18	1.024819
O17	H19	1.034464
O17	H25	1.052955
O20	H22	0.974968
O20	H21	0.962457
O23	H24	0.973123
O26	H27	0.992630
O26	H28	0.962386
O29	H30	0.967328
O29	H31	0.977588
O32	H34	0.981194
O32	H33	0.981440
O35	H37	0.984389
O35	H36	0.988138
O38	H39	0.986217
O38	H40	0.962309
O41	H42	0.961939
O41	H44	0.984282

Solvation input


CPCM Dielectric	-0.15979319Eh
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	-1144.79984558	Eh
Nuclear Repulsion	1456.66100604	Eh
Electronic Energy	-2601.46085162	Eh
One Electron Energy	-4464.20830892	Eh
Two Electron Energy	1862.74745730	Eh
Potential Energy	-2282.24208600	Eh
Kinetic Energy	1137.44224042	Eh
Virial Ratio	2.00646855

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.80573	-0.10420	-0.90993
y	0.63301	0.63423	1.26724
z	2.15923	-0.38678	1.77245
μ [Debye]			6.00178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79984558	Eh
Dispersion correction	-0.02046763	Eh
Final Single Point Energy	-1144.67404843	Eh
CPCM Dielectric	-0.15979319	Eh
Nuclear Repulsion	1456.66100604	Eh

Report data

This HTML file

Title:	/15H2O/14H2OH3O/water CONF80_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497057
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