/15H2O/14H2OH3O/gas CONF8

Title:	/15H2O/14H2OH3O/gas CONF8_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497107
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF8_orca
O	-2.483408	0.281802	2.061830
H	-2.354509	3.780012	1.840207
H	-4.416663	-0.594794	-0.914059
O	3.592235	0.486138	-0.284187
H	3.140995	1.326251	-0.515055
O	2.169099	-3.197287	0.775829
H	1.205211	-3.344228	0.834888
H	4.536602	0.660580	-0.283798
H	2.584150	-4.062700	0.812765
O	-2.015767	3.002069	1.390319
H	-1.034923	2.986161	1.547527
O	-3.501407	-0.423149	-0.678895
H	-3.311606	0.490940	-0.954670
O	-0.238405	-0.402784	0.929281
H	0.608975	-0.258230	1.421524
H	-1.091062	-3.359378	1.513057
O	0.336917	-1.196404	-2.590743
H	-0.481215	-1.758270	-2.267778
H	0.162219	-0.270379	-2.265651
O	2.455225	-1.808028	-1.499578
H	2.387148	-2.381090	-0.698351
H	2.949499	-1.018215	-1.218412
O	-0.558240	-3.028967	0.785754
H	-0.486069	-2.047240	0.899146
H	1.250688	-1.512419	-2.137347
O	2.160287	-0.130981	2.021313
H	2.413204	-1.009026	2.323407
H	2.768875	0.066158	1.283834
O	0.595764	2.910261	1.766000
H	1.004759	2.282349	2.367342
H	1.165024	2.943571	0.979745
O	-0.122008	1.029569	-1.285468
H	-0.186666	0.523527	-0.425925
H	-0.980637	1.489899	-1.388790
O	1.945662	2.591900	-0.705786
H	1.168078	2.088867	-1.053300
H	2.113132	3.318958	-1.310502
O	-2.588426	2.200277	-1.092429
H	-2.954432	2.869952	-1.675747
H	-2.462774	2.613789	-0.204320
O	-1.663442	-2.395652	-1.686484
H	-1.391221	-2.850519	-0.867679
H	-3.076252	-0.025940	1.363384
H	-2.338607	-1.747858	-1.414864
H	-2.531912	1.249905	2.041458
H	-1.011726	-0.095699	1.477638

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	0.966435
O1	H45	0.969531
H2	O10	0.960386
H3	O12	0.960447
O4	H8	0.960343
O4	H5	0.981177
O6	H9	0.960506
O6	H7	0.976811
O10	H11	0.993490
O12	H13	0.973465
O14	H46	0.996505
O14	H15	0.990582
H16	O23	0.960229
O17	H25	1.067900
O17	H19	0.996858
O17	H18	1.043714
O20	H21	0.987420
O20	H22	0.973224
O23	H24	0.990886
O26	H28	0.976278
O26	H27	0.962388
O29	H31	0.971269
O29	H30	0.960814
O32	H34	0.979706
O32	H33	0.999537
O35	H37	0.960386
O35	H36	0.989164
O38	H40	0.987683
O38	H39	0.960565
O41	H42	0.975423
O41	H44	0.974301

Total SCF energy

	Value	Units
Total Energy	-1144.68243807	Eh
Nuclear Repulsion	1511.50784322	Eh
Electronic Energy	-2656.19028129	Eh
One Electron Energy	-4574.88905558	Eh
Two Electron Energy	1918.69877429	Eh
Potential Energy	-2282.25547963	Eh
Kinetic Energy	1137.57304157	Eh
Virial Ratio	2.00624962

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.68455	0.26417	-0.42039
y	2.09209	-0.47140	1.62069
z	1.08002	-0.86251	0.21750
μ [Debye]			4.29155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68243807	Eh
Dispersion correction	-0.02181904	Eh
Final Single Point Energy	-1144.55800517	Eh
Nuclear Repulsion	1511.50784322	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF8_orca
O	-2.483617	0.280317	2.062876
H	-2.353891	3.782539	1.840411
H	-4.417854	-0.594398	-0.915221
O	3.592012	0.485835	-0.285074
H	3.142277	1.326860	-0.516007
O	2.170275	-3.199603	0.775313
H	1.205664	-3.342935	0.840810
H	4.536798	0.658493	-0.283011
H	2.583205	-4.065407	0.812582
O	-2.014839	3.004189	1.391173
H	-1.034224	2.987693	1.549883
O	-3.502674	-0.424558	-0.678990
H	-3.311066	0.489573	-0.953963
O	-0.238496	-0.402083	0.929103
H	0.608553	-0.257227	1.422149
H	-1.090280	-3.362075	1.511204
O	0.336779	-1.196894	-2.591884
H	-0.483263	-1.757253	-2.271655
H	0.162760	-0.270434	-2.266950
O	2.454742	-1.809138	-1.500869
H	2.389729	-2.382876	-0.699939
H	2.949642	-1.019241	-1.220678
O	-0.559395	-3.029448	0.782904
H	-0.479217	-2.048524	0.903574
H	1.248815	-1.514564	-2.135715
O	2.159128	-0.129361	2.021625
H	2.413033	-1.006334	2.325734
H	2.768137	0.068568	1.284873
O	0.595729	2.914974	1.767198
H	1.001979	2.285883	2.369448
H	1.162803	2.941893	0.978960
O	-0.121211	1.029647	-1.285145
H	-0.188190	0.524604	-0.425430
H	-0.979181	1.491480	-1.388761
O	1.947161	2.590759	-0.707824
H	1.167049	2.091302	-1.054346
H	2.115672	3.320223	-1.309652
O	-2.589827	2.199553	-1.091164
H	-2.954519	2.868519	-1.675872
H	-2.459752	2.615604	-0.204595
O	-1.664436	-2.396088	-1.688614
H	-1.392555	-2.852678	-0.870997
H	-3.077071	-0.027001	1.364416
H	-2.338572	-1.747984	-1.415036
H	-2.531722	1.248686	2.042734
H	-1.013719	-0.097392	1.476861

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	0.966684
O1	H45	0.969772
H2	O10	0.960521
H3	O12	0.960315
O4	H8	0.960435
O4	H5	0.981282
O6	H9	0.959957
O6	H7	0.977399
O10	H11	0.993512
O12	H13	0.973632
O14	H46	0.996918
O14	H15	0.990742
H16	O23	0.960677
O17	H25	1.068089
O17	H19	0.997092
O17	H18	1.043560
O20	H21	0.987366
O20	H22	0.973329
O23	H24	0.991565
O26	H28	0.976151
O26	H27	0.962305
O29	H31	0.971399
O29	H30	0.960989
O32	H34	0.979867
O32	H33	0.999332
O35	H37	0.960578
O35	H36	0.988994
O38	H40	0.987939
O38	H39	0.960416
O41	H42	0.975137
O41	H44	0.974342

Total SCF energy

	Value	Units
Total Energy	-1144.68232698	Eh
Nuclear Repulsion	1511.08682519	Eh
Electronic Energy	-2655.76915217	Eh
One Electron Energy	-4574.05613647	Eh
Two Electron Energy	1918.28698430	Eh
Potential Energy	-2282.24847556	Eh
Kinetic Energy	1137.56614858	Eh
Virial Ratio	2.00625562

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.67755	0.26414	-0.41341
y	2.09378	-0.47324	1.62054
z	1.09561	-0.86640	0.22921
μ [Debye]			4.29075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68232698	Eh
Dispersion correction	-0.02180386	Eh
Final Single Point Energy	-1144.5580124	Eh
Nuclear Repulsion	1511.08682519	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF8_orca
O	-2.483517	0.278065	2.064022
H	-2.353241	3.785977	1.840255
H	-4.418604	-0.594253	-0.916708
O	3.591831	0.485570	-0.285628
H	3.143080	1.326688	-0.518986
O	2.172285	-3.202142	0.777423
H	1.207017	-3.345136	0.838657
H	4.536981	0.656555	-0.282350
H	2.584994	-4.067539	0.813066
O	-2.013231	3.006910	1.392698
H	-1.032294	2.992833	1.550169
O	-3.503565	-0.425894	-0.679283
H	-3.310946	0.488779	-0.952240
O	-0.238223	-0.401253	0.930248
H	0.608402	-0.256286	1.424255
H	-1.088847	-3.363900	1.510684
O	0.336237	-1.197901	-2.593568
H	-0.482444	-1.758831	-2.271777
H	0.163181	-0.271509	-2.267484
O	2.453612	-1.811213	-1.502261
H	2.388772	-2.385681	-0.702003
H	2.948885	-1.021587	-1.221687
O	-0.557476	-3.030623	0.782530
H	-0.485410	-2.047880	0.897641
H	1.250213	-1.515588	-2.140359
O	2.157903	-0.126126	2.022660
H	2.413896	-1.000817	2.331184
H	2.766273	0.071189	1.285437
O	0.595737	2.921847	1.768767
H	0.998088	2.292012	2.373119
H	1.161934	2.941865	0.979598
O	-0.119669	1.029901	-1.284486
H	-0.187812	0.525294	-0.424733
H	-0.977900	1.491346	-1.388032
O	1.948629	2.590078	-0.709016
H	1.170750	2.089859	-1.058855
H	2.119087	3.322159	-1.307381
O	-2.590058	2.199327	-1.089083
H	-2.954998	2.867334	-1.674476
H	-2.461842	2.615301	-0.201969
O	-1.665701	-2.397372	-1.691098
H	-1.394063	-2.854137	-0.873824
H	-3.078385	-0.029215	1.366364
H	-2.338788	-1.748589	-1.416342
H	-2.532601	1.246586	2.044716
H	-1.015798	-0.098288	1.476566

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	0.966962
O1	H45	0.969956
H2	O10	0.960656
H3	O12	0.960214
O4	H8	0.960497
O4	H5	0.981485
O6	H9	0.959433
O6	H7	0.977721
O10	H11	0.993596
O12	H13	0.973773
O14	H46	0.997434
O14	H15	0.990874
H16	O23	0.961060
O17	H25	1.068492
O17	H19	0.997237
O17	H18	1.043279
O20	H21	0.987234
O20	H22	0.973410
O23	H24	0.992083
O26	H28	0.975984
O26	H27	0.962187
O29	H31	0.971477
O29	H30	0.961155
O32	H34	0.979905
O32	H33	0.999223
O35	H37	0.960749
O35	H36	0.988788
O38	H40	0.988152
O38	H39	0.960260
O41	H42	0.974863
O41	H44	0.974401

Total SCF energy

	Value	Units
Total Energy	-1144.68216074	Eh
Nuclear Repulsion	1510.50176366	Eh
Electronic Energy	-2655.18392440	Eh
One Electron Energy	-4572.89663364	Eh
Two Electron Energy	1917.71270924	Eh
Potential Energy	-2282.24102148	Eh
Kinetic Energy	1137.55886075	Eh
Virial Ratio	2.00626192

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.68635	0.26790	-0.41845
y	2.09106	-0.47289	1.61818
z	1.08722	-0.86491	0.22231
μ [Debye]			4.28580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68216074	Eh
Dispersion correction	-0.02178332	Eh
Final Single Point Energy	-1144.5580207	Eh
Nuclear Repulsion	1510.50176366	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF8_orca
O	-2.483840	0.277022	2.063770
H	-2.353439	3.787051	1.839826
H	-4.417483	-0.595133	-0.917174
O	3.591729	0.484244	-0.286398
H	3.143049	1.325807	-0.518333
O	2.172440	-3.203455	0.777205
H	1.207339	-3.346558	0.835743
H	4.536815	0.655065	-0.282266
H	2.585272	-4.069105	0.813631
O	-2.013143	3.007539	1.393443
H	-1.031790	2.994966	1.549929
O	-3.502880	-0.425796	-0.678322
H	-3.310848	0.488822	-0.951486
O	-0.239764	-0.401179	0.930025
H	0.607337	-0.256779	1.423520
H	-1.087471	-3.364085	1.509453
O	0.336432	-1.198470	-2.594021
H	-0.483414	-1.758608	-2.274371
H	0.163631	-0.272315	-2.267911
O	2.453403	-1.812861	-1.503382
H	2.389247	-2.387176	-0.703151
H	2.947814	-1.022848	-1.222732
O	-0.556692	-3.030633	0.781310
H	-0.482433	-2.048615	0.898248
H	1.248916	-1.517443	-2.138344
O	2.156232	-0.122816	2.022738
H	2.412949	-0.995701	2.335748
H	2.764257	0.071252	1.284364
O	0.595711	2.925482	1.768381
H	0.997634	2.297050	2.374267
H	1.163231	2.945251	0.980416
O	-0.118764	1.029729	-1.285567
H	-0.183791	0.525525	-0.425127
H	-0.977935	1.489452	-1.387349
O	1.949899	2.589994	-0.708686
H	1.171727	2.090280	-1.058695
H	2.120801	3.322707	-1.305843
O	-2.589854	2.198916	-1.087093
H	-2.955791	2.866334	-1.672653
H	-2.461975	2.615184	-0.200238
O	-1.666719	-2.397803	-1.693092
H	-1.394444	-2.855211	-0.876356
H	-3.080307	-0.029194	1.367186
H	-2.340494	-1.750083	-1.417477
H	-2.533498	1.245343	2.046657
H	-1.016720	-0.097431	1.476633

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	0.966835
O1	H45	0.969744
H2	O10	0.960572
H3	O12	0.960325
O4	H8	0.960408
O4	H5	0.981497
O6	H9	0.959743
O6	H7	0.977407
O10	H11	0.993831
O12	H13	0.973664
O14	H46	0.997348
O14	H15	0.990943
H16	O23	0.960786
O17	H25	1.068650
O17	H19	0.996981
O17	H18	1.043110
O20	H21	0.987078
O20	H22	0.973307
O23	H24	0.991740
O26	H28	0.975988
O26	H27	0.962189
O29	H31	0.971266
O29	H30	0.961024
O32	H34	0.979734
O32	H33	0.999403
O35	H37	0.960558
O35	H36	0.988824
O38	H40	0.988000
O38	H39	0.960332
O41	H42	0.974892
O41	H44	0.974411

Total SCF energy

	Value	Units
Total Energy	-1144.68210513	Eh
Nuclear Repulsion	1510.34417364	Eh
Electronic Energy	-2655.02627876	Eh
One Electron Energy	-4572.58792958	Eh
Two Electron Energy	1917.56165082	Eh
Potential Energy	-2282.24392387	Eh
Kinetic Energy	1137.56181874	Eh
Virial Ratio	2.00625925

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.68482	0.26884	-0.41597
y	2.08919	-0.47220	1.61698
z	1.09641	-0.86558	0.23083
μ [Debye]			4.28423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68210513	Eh
Dispersion correction	-0.02177566	Eh
Final Single Point Energy	-1144.55802434	Eh
Nuclear Repulsion	1510.34417364	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF8_orca
O	-2.483840	0.277022	2.063770
H	-2.353439	3.787051	1.839826
H	-4.417483	-0.595133	-0.917174
O	3.591729	0.484244	-0.286398
H	3.143049	1.325807	-0.518333
O	2.172440	-3.203455	0.777205
H	1.207339	-3.346558	0.835743
H	4.536815	0.655065	-0.282266
H	2.585272	-4.069105	0.813631
O	-2.013143	3.007539	1.393443
H	-1.031790	2.994966	1.549929
O	-3.502880	-0.425796	-0.678322
H	-3.310848	0.488822	-0.951486
O	-0.239764	-0.401179	0.930025
H	0.607337	-0.256779	1.423520
H	-1.087471	-3.364085	1.509453
O	0.336432	-1.198470	-2.594021
H	-0.483414	-1.758608	-2.274371
H	0.163631	-0.272315	-2.267911
O	2.453403	-1.812861	-1.503382
H	2.389247	-2.387176	-0.703151
H	2.947814	-1.022848	-1.222732
O	-0.556692	-3.030633	0.781310
H	-0.482433	-2.048615	0.898248
H	1.248916	-1.517443	-2.138344
O	2.156232	-0.122816	2.022738
H	2.412949	-0.995701	2.335748
H	2.764257	0.071252	1.284364
O	0.595711	2.925482	1.768381
H	0.997634	2.297050	2.374267
H	1.163231	2.945251	0.980416
O	-0.118764	1.029729	-1.285567
H	-0.183791	0.525525	-0.425127
H	-0.977935	1.489452	-1.387349
O	1.949899	2.589994	-0.708686
H	1.171727	2.090280	-1.058695
H	2.120801	3.322707	-1.305843
O	-2.589854	2.198916	-1.087093
H	-2.955791	2.866334	-1.672653
H	-2.461975	2.615184	-0.200238
O	-1.666719	-2.397803	-1.693092
H	-1.394444	-2.855211	-0.876356
H	-3.080307	-0.029194	1.367186
H	-2.340494	-1.750083	-1.417477
H	-2.533498	1.245343	2.046657
H	-1.016720	-0.097431	1.476633

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	0.966835
O1	H45	0.969744
H2	O10	0.960572
H3	O12	0.960325
O4	H8	0.960408
O4	H5	0.981497
O6	H9	0.959743
O6	H7	0.977407
O10	H11	0.993831
O12	H13	0.973664
O14	H46	0.997348
O14	H15	0.990943
H16	O23	0.960786
O17	H25	1.068650
O17	H19	0.996981
O17	H18	1.043110
O20	H21	0.987078
O20	H22	0.973307
O23	H24	0.991740
O26	H28	0.975988
O26	H27	0.962189
O29	H31	0.971266
O29	H30	0.961024
O32	H34	0.979734
O32	H33	0.999403
O35	H37	0.960558
O35	H36	0.988824
O38	H40	0.988000
O38	H39	0.960332
O41	H42	0.974892
O41	H44	0.974411

Total SCF energy

	Value	Units
Total Energy	-1144.68210944	Eh
Nuclear Repulsion	1510.34417364	Eh
Electronic Energy	-2655.02628307	Eh
One Electron Energy	-4572.58798394	Eh
Two Electron Energy	1917.56170087	Eh
Potential Energy	-2282.24419763	Eh
Kinetic Energy	1137.56208820	Eh
Virial Ratio	2.00625902

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.68482	0.26884	-0.41598
y	2.08919	-0.47217	1.61701
z	1.09641	-0.86564	0.23077
μ [Debye]			4.28429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68210944	Eh
Dispersion correction	-0.02177566	Eh
Final Single Point Energy	-1144.55802864	Eh
Nuclear Repulsion	1510.34417364	Eh

Report data

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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

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