/15H2O/14H2OH3O/gas CONF190

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF190_orca
O	-1.503472	2.297178	1.818518
H	3.644346	-2.481076	-1.629359
H	-2.521612	-1.232255	-1.186376
O	-1.353269	-2.471970	-1.630925
H	-1.501280	-3.028674	-2.399369
O	1.304328	2.236579	1.620144
H	0.367726	2.433809	1.800128
H	-1.118646	-3.068344	-0.884737
H	1.338441	1.265984	1.557429
O	2.733858	-2.689562	-1.410888
H	2.191771	-1.917799	-1.678583
O	-3.008411	-0.491678	-0.770212
H	-3.945277	-0.682692	-0.856555
O	-0.623884	-4.002520	0.521243
H	-0.637954	-4.952969	0.381028
H	-2.314324	-0.430009	0.853047
O	0.526340	2.005855	-2.169783
H	-0.402970	2.102273	-1.813536
H	1.353360	2.593171	-1.378226
O	0.810141	-0.468528	1.016440
H	-0.137254	-0.505353	1.293101
H	1.229943	-1.295091	1.301331
O	-1.791506	-0.390798	1.680422
H	-2.028996	-1.206981	2.177956
H	0.714258	1.043221	-2.182690
O	0.905829	-0.675745	-1.662727
H	0.122013	-1.217390	-1.850909
H	0.878366	-0.537489	-0.684884
O	-2.288937	-2.852652	2.546993
H	-2.220529	-3.246991	3.417663
H	-1.750177	-3.386459	1.942178
O	2.053468	3.062031	-0.639828
H	1.774708	2.789631	0.311076
H	2.089891	4.048550	-0.727286
O	2.121011	5.701744	-0.878166
H	2.922056	6.153492	-0.601647
H	1.872955	6.086001	-1.722319
O	-1.841337	2.177254	-1.065261
H	-1.786121	2.375849	-0.117638
H	-2.349741	1.357275	-1.128906
O	1.841452	-3.145450	0.991551
H	2.461499	-3.595590	1.570247
H	-2.037835	2.823725	2.416975
H	2.289785	-3.024452	0.106900
H	-1.702786	1.356133	2.000033
H	0.314898	-3.762858	0.730152

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	0.978897
O1	H43	0.959659
H2	O10	0.959262
H3	O12	0.979091
O4	H8	0.983619
O4	H5	0.960382
O6	H9	0.973217
O6	H7	0.973918
O10	H11	0.980376
O12	H13	0.960031
O14	H46	0.991157
O14	H15	0.960839
H16	O23	0.979503
O17	H19	1.286649
O17	H25	0.980889
O17	H18	0.999913
H19	O32	1.120363
O20	H22	0.969847
O20	H21	0.987651
O23	H24	0.984935
O26	H28	0.987950
O26	H27	0.971164
O29	H30	0.958253
O29	H31	0.970058
O32	H33	1.027681
O32	H34	0.991058
O35	H37	0.960093
O35	H36	0.960319
O38	H39	0.969783
O38	H40	0.966898
O41	H44	0.999125
O41	H42	0.960194

Total SCF energy

	Value	Units
Total Energy	-1144.67544963	Eh
Nuclear Repulsion	1441.57819360	Eh
Electronic Energy	-2586.25364323	Eh
One Electron Energy	-4436.76847040	Eh
Two Electron Energy	1850.51482717	Eh
Potential Energy	-2282.28979305	Eh
Kinetic Energy	1137.61434342	Eh
Virial Ratio	2.00620694

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.54158	0.71022	0.16864
y	-3.10667	1.58438	-1.52229
z	0.89839	-0.49739	0.40099
μ [Debye]			4.02423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67544963	Eh
Dispersion correction	-0.01983307	Eh
Final Single Point Energy	-1144.55367773	Eh
Nuclear Repulsion	1441.5781936	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF190_orca
O	-1.502754	2.297135	1.818272
H	3.645728	-2.479546	-1.630100
H	-2.521974	-1.229941	-1.189290
O	-1.354244	-2.472175	-1.630256
H	-1.502141	-3.028266	-2.399138
O	1.305590	2.236817	1.620577
H	0.369421	2.434898	1.801509
H	-1.120762	-3.069028	-0.884378
H	1.338427	1.265947	1.558185
O	2.735781	-2.689211	-1.410856
H	2.191936	-1.919659	-1.681048
O	-3.010165	-0.492380	-0.769267
H	-3.946733	-0.683564	-0.857330
O	-0.622583	-4.002706	0.521102
H	-0.636937	-4.953398	0.382835
H	-2.315794	-0.431719	0.854159
O	0.525700	2.006196	-2.169118
H	-0.403701	2.102061	-1.813281
H	1.352146	2.595298	-1.377224
O	0.810153	-0.467309	1.017281
H	-0.138282	-0.505628	1.290179
H	1.229174	-1.294471	1.301191
O	-1.792046	-0.391095	1.680675
H	-2.027781	-1.207308	2.178946
H	0.714174	1.043753	-2.182191
O	0.906679	-0.676013	-1.662184
H	0.123269	-1.217664	-1.852199
H	0.875941	-0.536914	-0.684662
O	-2.288924	-2.852723	2.547004
H	-2.220247	-3.247183	3.417606
H	-1.751869	-3.387778	1.941760
O	2.053561	3.063023	-0.639540
H	1.774921	2.790941	0.311582
H	2.091311	4.049447	-0.727085
O	2.122508	5.702221	-0.877402
H	2.924572	6.152613	-0.602425
H	1.874379	6.085985	-1.721921
O	-1.842550	2.176520	-1.065525
H	-1.788775	2.374770	-0.117703
H	-2.350299	1.356202	-1.130150
O	1.843128	-3.145446	0.990793
H	2.462409	-3.595819	1.570051
H	-2.037912	2.825009	2.414793
H	2.290726	-3.027084	0.105497
H	-1.704046	1.356543	1.999533
H	0.315009	-3.762958	0.734461

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	0.978819
O1	H43	0.959626
H2	O10	0.959182
H3	O12	0.979156
O4	H8	0.983403
O4	H5	0.960359
O6	H9	0.973427
O6	H7	0.973851
O10	H11	0.980297
O12	H13	0.959930
O14	H46	0.990999
O14	H15	0.960801
H16	O23	0.979332
O17	H19	1.287303
O17	H25	0.980811
O17	H18	0.999798
H19	O32	1.120235
O20	H22	0.969732
O20	H21	0.987659
O23	H24	0.984910
O26	H28	0.987847
O26	H27	0.971197
O29	H30	0.958260
O29	H31	0.970068
O32	H33	1.027766
O32	H34	0.991020
O35	H37	0.960237
O35	H36	0.960090
O38	H39	0.969825
O38	H40	0.966906
O41	H44	0.999051
O41	H42	0.960148

Total SCF energy

	Value	Units
Total Energy	-1144.67539788	Eh
Nuclear Repulsion	1441.40415971	Eh
Electronic Energy	-2586.07955759	Eh
One Electron Energy	-4436.42826276	Eh
Two Electron Energy	1850.34870517	Eh
Potential Energy	-2282.29027405	Eh
Kinetic Energy	1137.61487617	Eh
Virial Ratio	2.00620643

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.55232	0.71438	0.16206
y	-3.10950	1.58704	-1.52246
z	0.88810	-0.49485	0.39325
μ [Debye]			4.01796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67539788	Eh
Dispersion correction	-0.01982641	Eh
Final Single Point Energy	-1144.55368059	Eh
Nuclear Repulsion	1441.40415971	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF190_orca
O	-1.502754	2.297135	1.818272
H	3.645728	-2.479546	-1.630100
H	-2.521974	-1.229941	-1.189290
O	-1.354244	-2.472175	-1.630256
H	-1.502141	-3.028266	-2.399138
O	1.305590	2.236817	1.620577
H	0.369421	2.434898	1.801509
H	-1.120762	-3.069028	-0.884378
H	1.338427	1.265947	1.558185
O	2.735781	-2.689211	-1.410856
H	2.191936	-1.919659	-1.681048
O	-3.010165	-0.492380	-0.769267
H	-3.946733	-0.683564	-0.857330
O	-0.622583	-4.002706	0.521102
H	-0.636937	-4.953398	0.382835
H	-2.315794	-0.431719	0.854159
O	0.525700	2.006196	-2.169118
H	-0.403701	2.102061	-1.813281
H	1.352146	2.595298	-1.377224
O	0.810153	-0.467309	1.017281
H	-0.138282	-0.505628	1.290179
H	1.229174	-1.294471	1.301191
O	-1.792046	-0.391095	1.680675
H	-2.027781	-1.207308	2.178946
H	0.714174	1.043753	-2.182191
O	0.906679	-0.676013	-1.662184
H	0.123269	-1.217664	-1.852199
H	0.875941	-0.536914	-0.684662
O	-2.288924	-2.852723	2.547004
H	-2.220247	-3.247183	3.417606
H	-1.751869	-3.387778	1.941760
O	2.053561	3.063023	-0.639540
H	1.774921	2.790941	0.311582
H	2.091311	4.049447	-0.727085
O	2.122508	5.702221	-0.877402
H	2.924572	6.152613	-0.602425
H	1.874379	6.085985	-1.721921
O	-1.842550	2.176520	-1.065525
H	-1.788775	2.374770	-0.117703
H	-2.350299	1.356202	-1.130150
O	1.843128	-3.145446	0.990793
H	2.462409	-3.595819	1.570051
H	-2.037912	2.825009	2.414793
H	2.290726	-3.027084	0.105497
H	-1.704046	1.356543	1.999533
H	0.315009	-3.762958	0.734461

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	0.978819
O1	H43	0.959626
H2	O10	0.959182
H3	O12	0.979156
O4	H8	0.983403
O4	H5	0.960359
O6	H9	0.973427
O6	H7	0.973851
O10	H11	0.980297
O12	H13	0.959930
O14	H46	0.990999
O14	H15	0.960801
H16	O23	0.979332
O17	H19	1.287303
O17	H25	0.980811
O17	H18	0.999798
H19	O32	1.120235
O20	H22	0.969732
O20	H21	0.987659
O23	H24	0.984910
O26	H28	0.987847
O26	H27	0.971197
O29	H30	0.958260
O29	H31	0.970068
O32	H33	1.027766
O32	H34	0.991020
O35	H37	0.960237
O35	H36	0.960090
O38	H39	0.969825
O38	H40	0.966906
O41	H44	0.999051
O41	H42	0.960148

Total SCF energy

	Value	Units
Total Energy	-1144.67540246	Eh
Nuclear Repulsion	1441.40415971	Eh
Electronic Energy	-2586.07956217	Eh
One Electron Energy	-4436.42840026	Eh
Two Electron Energy	1850.34883809	Eh
Potential Energy	-2282.29055412	Eh
Kinetic Energy	1137.61515167	Eh
Virial Ratio	2.00620619

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.55232	0.71452	0.16220
y	-3.10950	1.58708	-1.52242
z	0.88810	-0.49474	0.39336
μ [Debye]			4.01798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67540246	Eh
Dispersion correction	-0.01982641	Eh
Final Single Point Energy	-1144.55368517	Eh
Nuclear Repulsion	1441.40415971	Eh

Report data

This HTML file

Title:	/15H2O/14H2OH3O/gas CONF190_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497087
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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results