/15H2O/14H2OH3O/gas CONF51

Title:	/15H2O/14H2OH3O/gas CONF51_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497099
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 CONF51_orca
O	-0.352455	-0.927734	0.911843
H	-1.318170	2.810004	-0.634515
H	-2.009062	-0.789644	0.403275
O	2.622169	-2.248953	-1.242877
H	3.395889	-2.725786	-1.550846
O	3.269196	0.342675	-0.323278
H	4.010115	0.803619	-0.724649
H	2.944932	-1.414511	-0.855835
H	3.136226	0.745490	0.575520
O	-0.445666	3.000335	-1.052093
H	-0.607281	3.546033	-1.825153
O	-2.811071	-0.642727	-0.146067
H	-2.954289	0.315976	-0.131274
O	2.666833	1.581430	1.935299
H	2.092824	2.364873	1.693170
H	-2.020423	-4.850487	-1.002305
O	-2.283030	-1.921404	-2.214416
H	-2.559716	-1.334268	-1.393982
H	-1.417623	-1.555575	-2.636215
O	0.177717	0.505802	3.176688
H	1.097704	0.756915	3.014806
H	-0.028188	-0.141060	2.474343
O	-1.450560	-4.183553	-1.392560
H	-0.691666	-4.046183	-0.793512
H	-2.064928	-2.859503	-1.892878
O	-1.302570	2.554260	2.641271
H	-0.773212	1.741501	2.908764
H	-1.725613	2.881484	3.438743
O	0.690873	-3.402586	0.173756
H	1.061543	-3.968142	0.856130
H	1.451011	-3.062887	-0.359892
O	-0.077282	-1.064424	-3.093411
H	0.274344	-0.413763	-2.441196
H	0.597114	-1.743310	-3.183661
O	-2.617205	2.252385	0.345225
H	-3.420897	2.778798	0.351104
H	-2.227901	2.329362	1.254407
O	1.054128	3.552199	1.366329
H	0.268495	3.449544	1.927675
H	0.702078	3.561300	0.464504
O	0.689727	0.565026	-1.136582
H	0.324097	1.476595	-1.187080
H	-0.015188	-1.833277	0.775305
H	1.653587	0.630909	-0.980507
H	0.062207	-0.374248	0.214654
H	3.360699	1.920160	2.507057

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	0.982020
O1	H43	0.975910
H2	O10	0.985830
H3	O12	0.983148
O4	H8	0.974818
O4	H5	0.959613
O6	H7	0.960484
O6	H9	0.993871
O10	H11	0.959962
O12	H13	0.969454
O14	H15	1.000947
O14	H46	0.960778
H16	O23	0.960127
O17	H25	1.015374
O17	H18	1.046134
O17	H19	1.029891
O20	H21	0.967285
O20	H22	0.976789
O23	H24	0.976550
O26	H27	1.006156
O26	H28	0.960210
O29	H30	0.960669
O29	H31	0.988931
O32	H33	0.986096
O32	H34	0.961167
O35	H36	0.960763
O35	H37	0.992016
O38	H40	0.968148
O38	H39	0.971013
O41	H44	0.978635
O41	H42	0.983460

Total SCF energy

	Value	Units
Total Energy	-1144.68099776	Eh
Nuclear Repulsion	1473.52084093	Eh
Electronic Energy	-2618.20183868	Eh
One Electron Energy	-4499.52664273	Eh
Two Electron Energy	1881.32480405	Eh
Potential Energy	-2282.26299650	Eh
Kinetic Energy	1137.58199874	Eh
Virial Ratio	2.00624043

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.44499	-0.99404	1.45095
y	0.89307	-1.01539	-0.12232
z	1.13701	-1.04853	0.08848
μ [Debye]			3.70794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68099776	Eh
Dispersion correction	-0.0205872	Eh
Final Single Point Energy	-1144.55754908	Eh
Nuclear Repulsion	1473.52084093	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF51_orca
O	-0.351947	-0.927871	0.911938
H	-1.317179	2.815371	-0.631542
H	-2.008711	-0.790247	0.404071
O	2.622443	-2.250051	-1.240720
H	3.395075	-2.727546	-1.550363
O	3.270325	0.341692	-0.322048
H	4.008456	0.803899	-0.726645
H	2.945970	-1.414866	-0.855912
H	3.138160	0.746788	0.575752
O	-0.444943	2.999272	-1.052613
H	-0.605359	3.542750	-1.827792
O	-2.810123	-0.643065	-0.145988
H	-2.952444	0.315997	-0.131169
O	2.667206	1.583099	1.935113
H	2.094488	2.367292	1.692611
H	-2.018374	-4.853002	-1.006871
O	-2.283427	-1.921115	-2.215009
H	-2.562444	-1.336645	-1.393701
H	-1.418456	-1.552785	-2.635411
O	0.177466	0.506500	3.176175
H	1.096647	0.758152	3.012711
H	-0.027976	-0.141659	2.474891
O	-1.450627	-4.182675	-1.392320
H	-0.691459	-4.046955	-0.793021
H	-2.064374	-2.859489	-1.894881
O	-1.303413	2.553512	2.642497
H	-0.771010	1.743135	2.912008
H	-1.725766	2.883744	3.439525
O	0.689991	-3.404263	0.175317
H	1.060133	-3.970612	0.857284
H	1.449882	-3.066187	-0.359692
O	-0.078928	-1.063933	-3.093827
H	0.273855	-0.412681	-2.443121
H	0.596622	-1.741356	-3.186004
O	-2.618346	2.250834	0.345370
H	-3.423406	2.775172	0.349892
H	-2.229794	2.327625	1.254660
O	1.055115	3.553994	1.366322
H	0.269140	3.450940	1.927262
H	0.703301	3.564253	0.464616
O	0.690033	0.565976	-1.136334
H	0.323149	1.477095	-1.186126
H	-0.016225	-1.834027	0.775574
H	1.653533	0.631377	-0.979520
H	0.062551	-0.375033	0.214174
H	3.360697	1.920237	2.507992

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	0.981994
O1	H43	0.975922
H2	O10	0.985858
H3	O12	0.983102
O4	H8	0.974824
O4	H5	0.959604
O6	H7	0.960298
O6	H9	0.993788
O10	H11	0.960210
O12	H13	0.969678
O14	H15	1.000886
O14	H46	0.960616
H16	O23	0.959294
O17	H25	1.015388
O17	H18	1.045946
O17	H19	1.029844
O20	H21	0.966924
O20	H22	0.976788
O23	H24	0.976686
O26	H27	1.006380
O26	H28	0.960567
O29	H30	0.960643
O29	H31	0.988921
O32	H33	0.985902
O32	H34	0.961128
O35	H36	0.960767
O35	H37	0.991805
O38	H40	0.967963
O38	H39	0.971098
O41	H44	0.978366
O41	H42	0.983474

Total SCF energy

	Value	Units
Total Energy	-1144.68094557	Eh
Nuclear Repulsion	1473.36003127	Eh
Electronic Energy	-2618.04097684	Eh
One Electron Energy	-4499.22074468	Eh
Two Electron Energy	1881.17976784	Eh
Potential Energy	-2282.26368444	Eh
Kinetic Energy	1137.58273887	Eh
Virial Ratio	2.00623973

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.44494	-0.99418	1.45075
y	0.89517	-1.01602	-0.12085
z	1.12497	-1.04876	0.07622
μ [Debye]			3.70536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68094557	Eh
Dispersion correction	-0.020578	Eh
Final Single Point Energy	-1144.55755711	Eh
Nuclear Repulsion	1473.36003127	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF51_orca
O	-0.351092	-0.928837	0.912393
H	-1.317993	2.811895	-0.635221
H	-2.008407	-0.791499	0.404605
O	2.622104	-2.251121	-1.239764
H	3.394331	-2.729456	-1.548994
O	3.271581	0.340749	-0.321634
H	4.007675	0.804573	-0.727779
H	2.945814	-1.416491	-0.853895
H	3.139355	0.746153	0.575956
O	-0.444456	3.000004	-1.051252
H	-0.603060	3.538883	-1.830223
O	-2.809635	-0.643668	-0.145506
H	-2.950983	0.315731	-0.129444
O	2.668605	1.585653	1.934247
H	2.096807	2.370547	1.692191
H	-2.016069	-4.856911	-1.013902
O	-2.283639	-1.920555	-2.215321
H	-2.560373	-1.334957	-1.394335
H	-1.418657	-1.553919	-2.637283
O	0.177744	0.508452	3.175909
H	1.096080	0.760933	3.010085
H	-0.027749	-0.140914	2.475659
O	-1.450629	-4.181815	-1.393201
H	-0.692022	-4.047488	-0.792720
H	-2.065225	-2.858582	-1.893806
O	-1.302306	2.554720	2.643944
H	-0.773744	1.740559	2.910791
H	-1.724847	2.884590	3.441216
O	0.688882	-3.407780	0.175975
H	1.057271	-3.973880	0.859077
H	1.449855	-3.068621	-0.356601
O	-0.081287	-1.061867	-3.095108
H	0.271725	-0.410868	-2.444595
H	0.595841	-1.737394	-3.189548
O	-2.620022	2.250305	0.346732
H	-3.427000	2.771618	0.350019
H	-2.231966	2.327360	1.255903
O	1.057039	3.557391	1.366699
H	0.270742	3.453179	1.926974
H	0.705842	3.567933	0.464937
O	0.689706	0.567656	-1.135740
H	0.322154	1.478784	-1.183236
H	-0.015492	-1.835003	0.776026
H	1.652871	0.631548	-0.978160
H	0.062574	-0.375729	0.214337
H	3.361547	1.920767	2.508800

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	0.982003
O1	H43	0.975889
H2	O10	0.985664
H3	O12	0.983078
O4	H8	0.974828
O4	H5	0.959563
O6	H7	0.960167
O6	H9	0.993732
O10	H11	0.960386
O12	H13	0.969888
O14	H15	1.000801
O14	H46	0.960511
H16	O23	0.958825
O17	H25	1.015368
O17	H18	1.045717
O17	H19	1.029887
O20	H21	0.966740
O20	H22	0.976859
O23	H24	0.976783
O26	H27	1.006699
O26	H28	0.960728
O29	H30	0.960629
O29	H31	0.988810
O32	H33	0.985690
O32	H34	0.961123
O35	H36	0.960724
O35	H37	0.991522
O38	H40	0.967794
O38	H39	0.971098
O41	H44	0.978060
O41	H42	0.983618

Total SCF energy

	Value	Units
Total Energy	-1144.68087857	Eh
Nuclear Repulsion	1473.05546924	Eh
Electronic Energy	-2617.73634781	Eh
One Electron Energy	-4498.61239248	Eh
Two Electron Energy	1880.87604466	Eh
Potential Energy	-2282.26387405	Eh
Kinetic Energy	1137.58299547	Eh
Virial Ratio	2.00623944

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.44043	-0.99295	1.44748
y	0.87638	-1.01286	-0.13648
z	1.11359	-1.04930	0.06429
μ [Debye]			3.69912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68087857	Eh
Dispersion correction	-0.02056745	Eh
Final Single Point Energy	-1144.55756693	Eh
Nuclear Repulsion	1473.05546924	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF51_orca
O	-0.350718	-0.929832	0.912561
H	-1.318182	2.812672	-0.634260
H	-2.008211	-0.792232	0.404346
O	2.621572	-2.251828	-1.239240
H	3.394209	-2.729945	-1.547739
O	3.271338	0.340696	-0.321795
H	4.008481	0.803650	-0.727335
H	2.945013	-1.417641	-0.852303
H	3.139209	0.745850	0.575852
O	-0.445267	2.999432	-1.051755
H	-0.604540	3.537729	-1.830683
O	-2.809805	-0.643795	-0.145067
H	-2.950685	0.315540	-0.128541
O	2.669135	1.586581	1.934000
H	2.097062	2.371441	1.692461
H	-2.015356	-4.858556	-1.017319
O	-2.283711	-1.920248	-2.215481
H	-2.559547	-1.334272	-1.394418
H	-1.418643	-1.553844	-2.637940
O	0.178276	0.509006	3.175217
H	1.097021	0.761346	3.009506
H	-0.027790	-0.139803	2.474720
O	-1.449855	-4.181485	-1.394545
H	-0.692462	-4.047141	-0.792686
H	-2.065396	-2.858263	-1.893910
O	-1.302760	2.554984	2.643314
H	-0.771072	1.743404	2.911773
H	-1.724498	2.885733	3.440267
O	0.688504	-3.409336	0.176276
H	1.056802	-3.975320	0.859533
H	1.449484	-3.069620	-0.355731
O	-0.081716	-1.060065	-3.096242
H	0.270993	-0.410302	-2.444340
H	0.594814	-1.736229	-3.190713
O	-2.620861	2.248888	0.346524
H	-3.428035	2.769801	0.349844
H	-2.232191	2.327942	1.255220
O	1.057184	3.558837	1.367393
H	0.271150	3.453588	1.927744
H	0.705905	3.569248	0.465581
O	0.689124	0.567340	-1.135164
H	0.322594	1.479026	-1.181623
H	-0.014671	-1.835767	0.776516
H	1.652486	0.630482	-0.978225
H	0.063081	-0.376587	0.214731
H	3.362021	1.921519	2.508911

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	0.981976
O1	H43	0.975784
H2	O10	0.985476
H3	O12	0.983077
O4	H8	0.974783
O4	H5	0.959550
O6	H7	0.960296
O6	H9	0.993669
O10	H11	0.960136
O12	H13	0.969765
O14	H15	1.000807
O14	H46	0.960623
H16	O23	0.959435
O17	H18	1.045752
O17	H25	1.015353
O17	H19	1.030081
O20	H21	0.967072
O20	H22	0.976787
O23	H24	0.976692
O26	H27	1.006690
O26	H28	0.960412
O29	H30	0.960636
O29	H31	0.988701
O32	H33	0.985683
O32	H34	0.961153
O35	H36	0.960672
O35	H37	0.991485
O38	H40	0.967869
O38	H39	0.971041
O41	H44	0.978102
O41	H42	0.983704

Total SCF energy

	Value	Units
Total Energy	-1144.68087309	Eh
Nuclear Repulsion	1472.97823405	Eh
Electronic Energy	-2617.65910714	Eh
One Electron Energy	-4498.45695624	Eh
Two Electron Energy	1880.79784910	Eh
Potential Energy	-2282.26367157	Eh
Kinetic Energy	1137.58279849	Eh
Virial Ratio	2.00623961

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.44590	-0.99358	1.45232
y	0.87666	-1.01262	-0.13596
z	1.11966	-1.05095	0.06871
μ [Debye]			3.71174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68087309	Eh
Dispersion correction	-0.02056534	Eh
Final Single Point Energy	-1144.55757186	Eh
Nuclear Repulsion	1472.97823405	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF51_orca
O	-0.350718	-0.929832	0.912561
H	-1.318182	2.812672	-0.634260
H	-2.008211	-0.792232	0.404346
O	2.621572	-2.251828	-1.239240
H	3.394209	-2.729945	-1.547739
O	3.271338	0.340696	-0.321795
H	4.008481	0.803650	-0.727335
H	2.945013	-1.417641	-0.852303
H	3.139209	0.745850	0.575852
O	-0.445267	2.999432	-1.051755
H	-0.604540	3.537729	-1.830683
O	-2.809805	-0.643795	-0.145067
H	-2.950685	0.315540	-0.128541
O	2.669135	1.586581	1.934000
H	2.097062	2.371441	1.692461
H	-2.015356	-4.858556	-1.017319
O	-2.283711	-1.920248	-2.215481
H	-2.559547	-1.334272	-1.394418
H	-1.418643	-1.553844	-2.637940
O	0.178276	0.509006	3.175217
H	1.097021	0.761346	3.009506
H	-0.027790	-0.139803	2.474720
O	-1.449855	-4.181485	-1.394545
H	-0.692462	-4.047141	-0.792686
H	-2.065396	-2.858263	-1.893910
O	-1.302760	2.554984	2.643314
H	-0.771072	1.743404	2.911773
H	-1.724498	2.885733	3.440267
O	0.688504	-3.409336	0.176276
H	1.056802	-3.975320	0.859533
H	1.449484	-3.069620	-0.355731
O	-0.081716	-1.060065	-3.096242
H	0.270993	-0.410302	-2.444340
H	0.594814	-1.736229	-3.190713
O	-2.620861	2.248888	0.346524
H	-3.428035	2.769801	0.349844
H	-2.232191	2.327942	1.255220
O	1.057184	3.558837	1.367393
H	0.271150	3.453588	1.927744
H	0.705905	3.569248	0.465581
O	0.689124	0.567340	-1.135164
H	0.322594	1.479026	-1.181623
H	-0.014671	-1.835767	0.776516
H	1.652486	0.630482	-0.978225
H	0.063081	-0.376587	0.214731
H	3.362021	1.921519	2.508911

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	0.981976
O1	H43	0.975784
H2	O10	0.985476
H3	O12	0.983077
O4	H8	0.974783
O4	H5	0.959550
O6	H7	0.960296
O6	H9	0.993669
O10	H11	0.960136
O12	H13	0.969765
O14	H15	1.000807
O14	H46	0.960623
H16	O23	0.959435
O17	H18	1.045752
O17	H25	1.015353
O17	H19	1.030081
O20	H21	0.967072
O20	H22	0.976787
O23	H24	0.976692
O26	H27	1.006690
O26	H28	0.960412
O29	H30	0.960636
O29	H31	0.988701
O32	H33	0.985683
O32	H34	0.961153
O35	H36	0.960672
O35	H37	0.991485
O38	H40	0.967869
O38	H39	0.971041
O41	H44	0.978102
O41	H42	0.983704

Total SCF energy

	Value	Units
Total Energy	-1144.68087038	Eh
Nuclear Repulsion	1472.97823405	Eh
Electronic Energy	-2617.65910443	Eh
One Electron Energy	-4498.45688522	Eh
Two Electron Energy	1880.79778079	Eh
Potential Energy	-2282.26349451	Eh
Kinetic Energy	1137.58262413	Eh
Virial Ratio	2.00623976

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.44590	-0.99364	1.45226
y	0.87666	-1.01262	-0.13596
z	1.11966	-1.05102	0.06864
μ [Debye]			3.71159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68087038	Eh
Dispersion correction	-0.02056534	Eh
Final Single Point Energy	-1144.55756915	Eh
Nuclear Repulsion	1472.97823405	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