/15H2O/14H2OH3O/gas CONF125

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF125_orca
O	-0.998200	0.696081	-0.754542
H	-1.428073	2.466783	3.634832
H	-0.648506	3.766339	0.363374
O	2.519976	0.796216	-2.482557
H	2.378469	1.385771	-1.684033
O	-1.852157	-0.781868	2.422032
H	-0.980023	-0.981047	2.003109
H	3.033329	1.309496	-3.112206
H	-1.989534	-1.431601	3.115491
O	-1.532639	2.121162	2.729857
H	-1.669742	1.165937	2.797703
O	-0.323189	2.890529	0.585256
H	-0.721248	2.649797	1.472960
O	2.945639	-0.224850	1.204317
H	3.313243	-0.690832	0.424914
H	2.032219	-2.561338	-1.159039
O	-0.472767	-2.387568	-2.835043
H	-1.400957	-2.496068	-2.454487
H	-0.300621	-1.373163	-3.059806
O	3.512550	-1.354738	-1.224241
H	3.242555	-0.603238	-1.804043
H	4.353867	-1.682868	-1.551060
O	1.141056	-2.914033	-0.995633
H	0.814221	-2.425776	-0.215203
H	0.210317	-2.671882	-2.108159
O	0.323884	-1.041363	0.904718
H	1.202913	-0.713800	1.179820
H	-0.029414	-0.392619	0.255494
O	-1.353266	3.058368	5.316758
H	-2.130694	3.499721	5.664884
H	-0.599267	3.534709	5.669292
O	-0.078175	0.031473	-3.197917
H	-0.497699	0.427124	-2.404636
H	0.862057	0.282787	-3.127398
O	2.270992	2.158006	-0.283163
H	1.422919	2.506560	0.041215
H	2.604971	1.569994	0.408543
O	-2.776045	-2.617411	-1.713341
H	-3.056107	-1.944270	-1.066287
H	-3.552011	-2.894854	-2.203436
O	-3.304341	-0.598332	0.141817
H	-4.167873	-0.200752	0.277952
H	-1.911415	0.428865	-0.546262
H	-2.916890	-0.751765	1.033486
H	-0.846852	1.586041	-0.358673
H	3.528489	-0.407534	1.944769

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	0.985722
O1	H43	0.974036
H2	O10	0.974355
H3	O12	0.960263
O4	H5	1.002617
O4	H8	0.960961
O6	H9	0.960162
O6	H7	0.987819
O10	H11	0.967396
O12	H13	1.002208
O14	H46	0.959873
O14	H15	0.979664
H16	O23	0.972248
O17	H18	1.009025
O17	H19	1.053171
O17	H25	1.037207
O20	H21	0.986823
O20	H22	0.960362
O23	H24	0.976876
O26	H27	0.977584
O26	H28	0.983453
O29	H31	0.959008
O29	H30	0.959364
O32	H34	0.975791
O32	H33	0.980732
O35	H37	0.967345
O35	H36	0.972594
O38	H39	0.974799
O38	H40	0.958797
O41	H42	0.960359
O41	H44	0.984243

Total SCF energy

	Value	Units
Total Energy	-1144.67748770	Eh
Nuclear Repulsion	1443.83303732	Eh
Electronic Energy	-2588.51052502	Eh
One Electron Energy	-4441.10918151	Eh
Two Electron Energy	1852.59865649	Eh
Potential Energy	-2282.27683637	Eh
Kinetic Energy	1137.59934867	Eh
Virial Ratio	2.00622200

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.08662	-0.27609	-0.18948
y	2.24267	-0.92456	1.31810
z	3.15834	-0.89081	2.26753
μ [Debye]			6.68400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.6774877	Eh
Dispersion correction	-0.01986858	Eh
Final Single Point Energy	-1144.55430391	Eh
Nuclear Repulsion	1443.83303732	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF125_orca
O	-0.997900	0.695716	-0.754671
H	-1.427982	2.466375	3.634899
H	-0.649878	3.765712	0.362129
O	2.520227	0.797313	-2.481939
H	2.379625	1.386940	-1.683097
O	-1.853080	-0.782890	2.420808
H	-0.978537	-0.978279	2.005057
H	3.033702	1.310011	-3.112001
H	-1.989641	-1.432074	3.114890
O	-1.532677	2.120900	2.729798
H	-1.671654	1.166201	2.797830
O	-0.325086	2.890061	0.584902
H	-0.722444	2.650553	1.473411
O	2.945784	-0.224340	1.205399
H	3.313424	-0.690381	0.426022
H	2.032082	-2.562305	-1.159466
O	-0.473792	-2.388026	-2.834984
H	-1.401906	-2.496521	-2.454207
H	-0.301744	-1.373739	-3.060043
O	3.513177	-1.354240	-1.223580
H	3.246024	-0.600347	-1.801546
H	4.354808	-1.682604	-1.548724
O	1.140662	-2.914176	-0.996217
H	0.814881	-2.426243	-0.215265
H	0.209411	-2.672273	-2.108165
O	0.323480	-1.042099	0.904816
H	1.202836	-0.714653	1.179063
H	-0.029245	-0.394806	0.253748
O	-1.350347	3.057929	5.316674
H	-2.127226	3.498858	5.666372
H	-0.595783	3.534325	5.668317
O	-0.078540	0.030817	-3.198450
H	-0.498150	0.426806	-2.405423
H	0.861520	0.282165	-3.127870
O	2.271208	2.158952	-0.283018
H	1.423093	2.507111	0.041419
H	2.605632	1.571393	0.408783
O	-2.776959	-2.617646	-1.713215
H	-3.057485	-1.944319	-1.066536
H	-3.552569	-2.896326	-2.203284
O	-3.304981	-0.597188	0.140794
H	-4.168618	-0.200136	0.276435
H	-1.911351	0.428139	-0.547441
H	-2.918080	-0.751709	1.032423
H	-0.847857	1.586244	-0.359746
H	3.527913	-0.407021	1.946343

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	0.985657
O1	H43	0.974133
H2	O10	0.974434
H3	O12	0.960147
O4	H5	1.002785
O4	H8	0.960986
O6	H9	0.960124
O6	H7	0.987852
O10	H11	0.967157
O12	H13	1.002350
O14	H46	0.959815
O14	H15	0.979685
H16	O23	0.972159
O17	H18	1.009038
O17	H19	1.053105
O17	H25	1.037222
O20	H21	0.986798
O20	H22	0.960148
O23	H24	0.976779
O26	H27	0.977599
O26	H28	0.983510
O29	H31	0.959152
O29	H30	0.959296
O32	H34	0.975638
O32	H33	0.980700
O35	H37	0.967292
O35	H36	0.972509
O38	H39	0.974812
O38	H40	0.958854
O41	H42	0.960165
O41	H44	0.984160

Total SCF energy

	Value	Units
Total Energy	-1144.67743046	Eh
Nuclear Repulsion	1443.72700743	Eh
Electronic Energy	-2588.40443789	Eh
One Electron Energy	-4440.90452133	Eh
Two Electron Energy	1852.50008344	Eh
Potential Energy	-2282.27745498	Eh
Kinetic Energy	1137.60002452	Eh
Virial Ratio	2.00622135

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.09208	-0.27850	-0.18642
y	2.24416	-0.92540	1.31876
z	3.16140	-0.89093	2.27047
μ [Debye]			6.69074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67743046	Eh
Dispersion correction	-0.01986299	Eh
Final Single Point Energy	-1144.5543024	Eh
Nuclear Repulsion	1443.72700743	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF125_orca
O	-0.998017	0.694850	-0.755661
H	-1.427123	2.466159	3.634944
H	-0.652774	3.764991	0.360701
O	2.521662	0.798949	-2.480454
H	2.380097	1.388580	-1.681553
O	-1.853168	-0.782709	2.419971
H	-0.980101	-0.980832	2.002417
H	3.034909	1.311675	-3.110682
H	-1.990775	-1.431929	3.113769
O	-1.533296	2.121312	2.729709
H	-1.673970	1.167058	2.797691
O	-0.327638	2.889717	0.584031
H	-0.724227	2.650319	1.473116
O	2.946146	-0.223125	1.207396
H	3.314141	-0.689511	0.428440
H	2.031661	-2.562442	-1.160384
O	-0.475219	-2.388819	-2.834790
H	-1.403281	-2.496929	-2.453691
H	-0.302789	-1.374804	-3.060395
O	3.515314	-1.352406	-1.220988
H	3.246174	-0.600771	-1.800894
H	4.356833	-1.680873	-1.545823
O	1.140428	-2.914490	-0.997073
H	0.815198	-2.427134	-0.215617
H	0.208197	-2.673055	-2.108131
O	0.323946	-1.042584	0.904437
H	1.202862	-0.714445	1.179111
H	-0.029273	-0.395112	0.253752
O	-1.345369	3.057089	5.316675
H	-2.121348	3.497523	5.668880
H	-0.589917	3.533621	5.666516
O	-0.078637	0.029754	-3.199380
H	-0.498386	0.426282	-2.406739
H	0.861291	0.280933	-3.128478
O	2.271836	2.160783	-0.282542
H	1.423201	2.508137	0.041145
H	2.606085	1.573605	0.409588
O	-2.778323	-2.618246	-1.713012
H	-3.059438	-1.944606	-1.066902
H	-3.553438	-2.898479	-2.203045
O	-3.305952	-0.596339	0.139547
H	-4.169414	-0.199030	0.274524
H	-1.911446	0.426823	-0.548579
H	-2.918960	-0.750753	1.031103
H	-0.848598	1.585373	-0.360479
H	3.526902	-0.405952	1.949310

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	0.985660
O1	H43	0.974204
H2	O10	0.974496
H3	O12	0.960049
O4	H5	1.002970
O4	H8	0.960988
O6	H9	0.960093
O6	H7	0.987851
O10	H11	0.966960
O12	H13	1.002530
O14	H46	0.959760
O14	H15	0.979647
H16	O23	0.972062
O17	H18	1.009071
O17	H19	1.053022
O17	H25	1.037247
O20	H21	0.986754
O20	H22	0.959981
O23	H24	0.976711
O26	H27	0.977555
O26	H28	0.983552
O29	H31	0.959260
O29	H30	0.959257
O32	H34	0.975491
O32	H33	0.980665
O35	H37	0.967235
O35	H36	0.972425
O38	H39	0.974820
O38	H40	0.958888
O41	H42	0.960021
O41	H44	0.984113

Total SCF energy

	Value	Units
Total Energy	-1144.67735809	Eh
Nuclear Repulsion	1443.53952031	Eh
Electronic Energy	-2588.21687840	Eh
One Electron Energy	-4440.53067501	Eh
Two Electron Energy	1852.31379661	Eh
Potential Energy	-2282.27699932	Eh
Kinetic Energy	1137.59964123	Eh
Virial Ratio	2.00622162

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.08565	-0.27973	-0.19409
y	2.23739	-0.92583	1.31156
z	3.15953	-0.88986	2.26966
μ [Debye]			6.68122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67735809	Eh
Dispersion correction	-0.01985609	Eh
Final Single Point Energy	-1144.55430537	Eh
Nuclear Repulsion	1443.53952031	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF125_orca
O	-0.998017	0.694850	-0.755661
H	-1.427123	2.466159	3.634944
H	-0.652774	3.764991	0.360701
O	2.521662	0.798949	-2.480454
H	2.380097	1.388580	-1.681553
O	-1.853168	-0.782709	2.419971
H	-0.980101	-0.980832	2.002417
H	3.034909	1.311675	-3.110682
H	-1.990775	-1.431929	3.113769
O	-1.533296	2.121312	2.729709
H	-1.673970	1.167058	2.797691
O	-0.327638	2.889717	0.584031
H	-0.724227	2.650319	1.473116
O	2.946146	-0.223125	1.207396
H	3.314141	-0.689511	0.428440
H	2.031661	-2.562442	-1.160384
O	-0.475219	-2.388819	-2.834790
H	-1.403281	-2.496929	-2.453691
H	-0.302789	-1.374804	-3.060395
O	3.515314	-1.352406	-1.220988
H	3.246174	-0.600771	-1.800894
H	4.356833	-1.680873	-1.545823
O	1.140428	-2.914490	-0.997073
H	0.815198	-2.427134	-0.215617
H	0.208197	-2.673055	-2.108131
O	0.323946	-1.042584	0.904437
H	1.202862	-0.714445	1.179111
H	-0.029273	-0.395112	0.253752
O	-1.345369	3.057089	5.316675
H	-2.121348	3.497523	5.668880
H	-0.589917	3.533621	5.666516
O	-0.078637	0.029754	-3.199380
H	-0.498386	0.426282	-2.406739
H	0.861291	0.280933	-3.128478
O	2.271836	2.160783	-0.282542
H	1.423201	2.508137	0.041145
H	2.606085	1.573605	0.409588
O	-2.778323	-2.618246	-1.713012
H	-3.059438	-1.944606	-1.066902
H	-3.553438	-2.898479	-2.203045
O	-3.305952	-0.596339	0.139547
H	-4.169414	-0.199030	0.274524
H	-1.911446	0.426823	-0.548579
H	-2.918960	-0.750753	1.031103
H	-0.848598	1.585373	-0.360479
H	3.526902	-0.405952	1.949310

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	0.985660
O1	H43	0.974204
H2	O10	0.974496
H3	O12	0.960049
O4	H5	1.002970
O4	H8	0.960988
O6	H9	0.960093
O6	H7	0.987851
O10	H11	0.966960
O12	H13	1.002530
O14	H46	0.959760
O14	H15	0.979647
H16	O23	0.972062
O17	H18	1.009071
O17	H19	1.053022
O17	H25	1.037247
O20	H21	0.986754
O20	H22	0.959981
O23	H24	0.976711
O26	H27	0.977555
O26	H28	0.983552
O29	H31	0.959260
O29	H30	0.959257
O32	H34	0.975491
O32	H33	0.980665
O35	H37	0.967235
O35	H36	0.972425
O38	H39	0.974820
O38	H40	0.958888
O41	H42	0.960021
O41	H44	0.984113

Total SCF energy

	Value	Units
Total Energy	-1144.67736155	Eh
Nuclear Repulsion	1443.53952031	Eh
Electronic Energy	-2588.21688186	Eh
One Electron Energy	-4440.53082075	Eh
Two Electron Energy	1852.31393888	Eh
Potential Energy	-2282.27721951	Eh
Kinetic Energy	1137.59985796	Eh
Virial Ratio	2.00622144

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.08565	-0.27970	-0.19406
y	2.23739	-0.92579	1.31160
z	3.15953	-0.88983	2.26970
μ [Debye]			6.68134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67736155	Eh
Dispersion correction	-0.01985609	Eh
Final Single Point Energy	-1144.55430884	Eh
Nuclear Repulsion	1443.53952031	Eh

Report data

This HTML file

Title:	/15H2O/14H2OH3O/gas CONF125_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497015
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 )
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

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