/15H2O/15-agua-BF3/gas CONF22

Title:	/15H2O/15-agua-BF3/gas CONF22_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496667
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H30BF3O15
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]

49
/15H2O/15-agua-BF3/gas CONF22_orca
B	-0.052993	1.026700	-0.650880
F	-0.006421	0.243774	-1.858503
F	-0.050543	2.376191	-1.033446
F	-1.244701	0.719038	-0.006720
O	1.051791	0.711045	0.228400
H	-0.930816	-1.622737	-1.782649
H	-1.941550	-2.774423	-0.196805
O	1.764726	-3.045579	-1.329664
H	2.306216	-2.377624	-1.829781
O	-0.696453	-2.493437	2.401530
H	0.183074	-2.303002	1.915023
H	2.203197	-3.891296	-1.439979
H	-1.478270	-2.617302	1.654803
O	-1.020337	-2.569954	-1.642306
H	-0.103427	-2.883029	-1.573071
O	-2.396064	-2.768849	0.679391
H	-3.030745	-2.011296	0.659578
O	1.424542	0.505201	-4.136861
H	0.933254	0.381777	-4.951165
H	0.791591	0.389767	-3.408459
O	3.210818	-1.242457	-2.595012
H	3.425779	-0.502045	-2.003286
H	2.730829	-0.828572	-3.325153
O	1.422735	-1.886034	1.149031
H	1.283789	-0.973366	0.832739
H	1.592414	-2.407790	0.341343
O	-1.793978	3.014296	2.054284
H	-0.924892	2.678287	2.340660
H	-1.739662	3.022870	1.094587
O	-3.331522	1.004135	2.848463
H	-4.014498	1.335395	3.434792
H	-2.825499	1.795127	2.525798
O	-3.909032	-0.543564	0.574617
H	-3.821488	-0.057002	1.412945
H	-3.376814	-0.032828	-0.040793
O	-1.118879	-0.401985	3.818445
H	-1.969965	0.014568	3.587343
H	-0.449770	0.258331	3.573355
O	0.549086	1.640017	2.706344
H	0.805565	1.304680	1.815014
H	1.334455	2.020753	3.102914
O	2.400296	2.807263	-2.828910
H	2.122468	2.169867	-3.508123
H	1.583568	3.055424	-2.381360
O	3.443909	1.156573	-1.069120
H	4.254782	1.477049	-0.669731
H	1.928241	0.910633	-0.157882
H	3.157030	1.835696	-1.736446
H	-0.891958	-1.694339	3.000361

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.439964
B1	F4	1.389160
B1	F3	1.402672
B1	O5	1.446831
O5	H47	0.978373
H6	O14	0.961733
H7	O16	0.987083
O8	H12	0.958991
O8	H9	0.994732
O10	H49	1.017535
O10	H13	1.088201
O10	H11	1.022997
O14	H15	0.971356
O16	H17	0.988483
O18	H19	0.959004
O18	H20	0.971865
O21	H23	0.966849
O21	H22	0.971884
O24	H26	0.976412
O24	H25	0.975863
O27	H28	0.974794
O27	H29	0.961271
O30	H32	0.992895
O30	H31	0.959151
O33	H35	0.960644
O33	H34	0.973242
O36	H38	0.971490
O36	H37	0.975332
O39	H40	0.986256
O39	H41	0.958662
O42	H44	0.963810
O42	H43	0.972004
O45	H46	0.959026
O45	H48	0.994400

Total SCF energy

	Value	Units
Total Energy	-1468.29287704	Eh
Nuclear Repulsion	2117.63387434	Eh
Electronic Energy	-3585.92675138	Eh
One Electron Energy	-6256.29014574	Eh
Two Electron Energy	2670.36339436	Eh
Potential Energy	-2927.61388730	Eh
Kinetic Energy	1459.32101026	Eh
Virial Ratio	2.00614797

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.65306	-3.02463	1.62843
y	-8.31014	9.72000	1.40986
z	6.39846	-7.10297	-0.70451
μ [Debye]			5.76031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.29287704	Eh
Dispersion correction	-0.02329598	Eh
Final Single Point Energy	-1468.14208317	Eh
Nuclear Repulsion	2117.63387434	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/gas CONF22_orca
B	-0.051348	1.024066	-0.649630
F	-0.004482	0.240947	-1.856984
F	-0.050821	2.373072	-1.033718
F	-1.242741	0.715268	-0.004483
O	1.054402	0.710279	0.229030
H	-0.931786	-1.622467	-1.781907
H	-1.941967	-2.775442	-0.197047
O	1.764121	-3.044915	-1.330788
H	2.307323	-2.377433	-1.829986
O	-0.696921	-2.492818	2.401153
H	0.182864	-2.302430	1.914979
H	2.202146	-3.890954	-1.439882
H	-1.478813	-2.613936	1.653855
O	-1.021673	-2.570043	-1.643965
H	-0.104882	-2.883090	-1.572451
O	-2.396337	-2.769435	0.679253
H	-3.032017	-2.012718	0.659111
O	1.424216	0.502821	-4.136475
H	0.932921	0.382967	-4.951289
H	0.789937	0.393708	-3.408228
O	3.210992	-1.243015	-2.595717
H	3.425797	-0.502391	-2.004255
H	2.731495	-0.829333	-3.326086
O	1.422995	-1.886222	1.148922
H	1.284674	-0.973344	0.832665
H	1.592611	-2.407901	0.341043
O	-1.795725	3.014044	2.054181
H	-0.925672	2.678703	2.339271
H	-1.742874	3.022005	1.094411
O	-3.331791	1.004137	2.849692
H	-4.015288	1.335606	3.435237
H	-2.825182	1.795292	2.527816
O	-3.907630	-0.543063	0.574384
H	-3.822004	-0.055611	1.412659
H	-3.374687	-0.032318	-0.040577
O	-1.118895	-0.402123	3.819233
H	-1.969988	0.014069	3.587586
H	-0.450255	0.258218	3.573174
O	0.548043	1.639656	2.706278
H	0.805294	1.308350	1.813583
H	1.332491	2.021811	3.103364
O	2.401564	2.807275	-2.831483
H	2.120705	2.169555	-3.509133
H	1.586194	3.057050	-2.382062
O	3.446235	1.155616	-1.070912
H	4.256669	1.475167	-0.670090
H	1.930355	0.911140	-0.158045
H	3.155102	1.840408	-1.731121
H	-0.891481	-1.694295	3.001170

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.439853
B1	F4	1.389600
B1	F3	1.402619
B1	O5	1.446786
O5	H47	0.978502
H6	O14	0.961773
H7	O16	0.987112
O8	H12	0.958931
O8	H9	0.994887
O10	H49	1.017602
O10	H13	1.088338
O10	H11	1.023052
O14	H15	0.971400
O16	H17	0.988491
O18	H19	0.958988
O18	H20	0.971884
O21	H23	0.966690
O21	H22	0.971850
O24	H26	0.976518
O24	H25	0.975960
O27	H28	0.975050
O27	H29	0.961257
O30	H32	0.993068
O30	H31	0.959116
O33	H35	0.960763
O33	H34	0.973471
O36	H38	0.971429
O36	H37	0.975313
O39	H40	0.986330
O39	H41	0.958686
O42	H44	0.963948
O42	H43	0.971997
O45	H46	0.958944
O45	H48	0.994774

Total SCF energy

	Value	Units
Total Energy	-1468.29285141	Eh
Nuclear Repulsion	2117.64466865	Eh
Electronic Energy	-3585.93752006	Eh
One Electron Energy	-6256.31311273	Eh
Two Electron Energy	2670.37559267	Eh
Potential Energy	-2927.61128059	Eh
Kinetic Energy	1459.31842918	Eh
Virial Ratio	2.00614974

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.63359	-3.01160	1.62199
y	-8.26377	9.69530	1.43153
z	6.39624	-7.09446	-0.69821
μ [Debye]			5.77812

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.29285141	Eh
Dispersion correction	-0.0232958	Eh
Final Single Point Energy	-1468.14206264	Eh
Nuclear Repulsion	2117.64466865	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/gas CONF22_orca
B	-0.050209	1.022566	-0.648895
F	-0.003036	0.238967	-1.855796
F	-0.050669	2.371224	-1.034055
F	-1.241355	0.713292	-0.003058
O	1.055797	0.710166	0.229858
H	-0.932621	-1.622714	-1.782262
H	-1.942745	-2.775494	-0.197251
O	1.763930	-3.044377	-1.331061
H	2.306913	-2.376738	-1.830522
O	-0.697124	-2.492348	2.400984
H	0.182593	-2.301793	1.914747
H	2.201920	-3.890403	-1.440244
H	-1.478877	-2.615387	1.653647
O	-1.022493	-2.570306	-1.644361
H	-0.105620	-2.883229	-1.573361
O	-2.396697	-2.769349	0.679264
H	-3.032136	-2.012427	0.659697
O	1.423286	0.504669	-4.136366
H	0.932514	0.384054	-4.951360
H	0.789894	0.391661	-3.407985
O	3.211156	-1.243050	-2.595798
H	3.425941	-0.502026	-2.004818
H	2.731242	-0.829814	-3.326126
O	1.423219	-1.886229	1.148976
H	1.285878	-0.973023	0.833097
H	1.592598	-2.407651	0.340848
O	-1.797413	3.014093	2.053864
H	-0.927004	2.679177	2.338594
H	-1.745274	3.021150	1.094045
O	-3.332099	1.004194	2.850561
H	-4.015789	1.335833	3.435781
H	-2.825524	1.795416	2.528549
O	-3.907207	-0.542194	0.574125
H	-3.821857	-0.055113	1.412708
H	-3.372680	-0.032099	-0.040049
O	-1.118724	-0.401903	3.819558
H	-1.970006	0.014240	3.588528
H	-0.450469	0.258516	3.572683
O	0.546895	1.641093	2.705838
H	0.805496	1.306859	1.814626
H	1.331254	2.022883	3.103465
O	2.401552	2.808613	-2.830620
H	2.121598	2.170655	-3.508493
H	1.585666	3.057501	-2.381659
O	3.446495	1.156551	-1.069872
H	4.258122	1.475648	-0.671150
H	1.931610	0.911126	-0.157448
H	3.158455	1.836931	-1.735966
H	-0.892500	-1.693489	3.000326

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.439744
B1	F4	1.389815
B1	F3	1.402579
B1	O5	1.446738
O5	H47	0.978488
H6	O14	0.961782
H7	O16	0.987111
O8	H12	0.958914
O8	H9	0.995004
O10	H49	1.017624
O10	H13	1.088480
O10	H11	1.023054
O14	H15	0.971400
O16	H17	0.988482
O18	H19	0.958968
O18	H20	0.971851
O21	H23	0.966675
O21	H22	0.971857
O24	H26	0.976545
O24	H25	0.976006
O27	H28	0.975116
O27	H29	0.961260
O30	H32	0.993148
O30	H31	0.959114
O33	H35	0.960794
O33	H34	0.973527
O36	H38	0.971424
O36	H37	0.975311
O39	H40	0.986329
O39	H41	0.958692
O42	H44	0.963940
O42	H43	0.972048
O45	H46	0.958927
O45	H48	0.994769

Total SCF energy

	Value	Units
Total Energy	-1468.29284745	Eh
Nuclear Repulsion	2117.67706764	Eh
Electronic Energy	-3585.96991509	Eh
One Electron Energy	-6256.38068128	Eh
Two Electron Energy	2670.41076619	Eh
Potential Energy	-2927.60961142	Eh
Kinetic Energy	1459.31676397	Eh
Virial Ratio	2.00615088

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.62746	-3.00135	1.62611
y	-8.25671	9.68135	1.42464
z	6.38288	-7.08823	-0.70535
μ [Debye]			5.78020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.29284745	Eh
Dispersion correction	-0.0232964	Eh
Final Single Point Energy	-1468.14207059	Eh
Nuclear Repulsion	2117.67706764	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/gas CONF22_orca
B	-0.048415	1.020547	-0.647999
F	-0.001206	0.235907	-1.854110
F	-0.051105	2.368849	-1.034027
F	-1.238655	0.710351	-0.000751
O	1.058263	0.710152	0.230576
H	-0.934026	-1.623733	-1.783142
H	-1.943890	-2.775665	-0.197398
O	1.763591	-3.043883	-1.331228
H	2.305522	-2.375888	-1.831426
O	-0.697304	-2.491674	2.400302
H	0.182345	-2.301471	1.913921
H	2.201872	-3.889716	-1.440939
H	-1.479327	-2.615993	1.653277
O	-1.023601	-2.571187	-1.644233
H	-0.106502	-2.883731	-1.575264
O	-2.397459	-2.768877	0.679260
H	-3.032036	-2.011289	0.659676
O	1.422214	0.506906	-4.136252
H	0.931489	0.385616	-4.951141
H	0.790080	0.389021	-3.407583
O	3.211353	-1.243369	-2.596551
H	3.426369	-0.502623	-2.005308
H	2.730576	-0.829908	-3.326271
O	1.423734	-1.886437	1.149108
H	1.288074	-0.972638	0.834140
H	1.592236	-2.407248	0.340469
O	-1.799448	3.013768	2.053230
H	-0.929066	2.679139	2.338077
H	-1.747603	3.019882	1.093370
O	-3.332868	1.004262	2.851567
H	-4.016411	1.336035	3.436931
H	-2.827043	1.795521	2.528346
O	-3.907174	-0.540763	0.574102
H	-3.821070	-0.055378	1.413428
H	-3.369921	-0.031779	-0.038537
O	-1.118862	-0.401531	3.819359
H	-1.970604	0.014550	3.589865
H	-0.451142	0.259561	3.572607
O	0.545548	1.642862	2.705128
H	0.806068	1.306364	1.815341
H	1.329326	2.024724	3.103840
O	2.402324	2.809260	-2.830579
H	2.122485	2.171094	-3.508263
H	1.586405	3.058189	-2.381867
O	3.447855	1.156682	-1.071500
H	4.259852	1.474605	-0.672443
H	1.933861	0.911096	-0.157240
H	3.159778	1.838526	-1.735627
H	-0.892570	-1.692779	2.999625

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.439650
B1	F4	1.389900
B1	F3	1.402477
B1	O5	1.446712
O5	H47	0.978495
H6	O14	0.961763
H7	O16	0.987066
O8	H12	0.958937
O8	H9	0.995040
O10	H49	1.017620
O10	H13	1.088605
O10	H11	1.022999
O14	H15	0.971345
O16	H17	0.988439
O18	H19	0.958940
O18	H20	0.971828
O21	H23	0.966741
O21	H22	0.971856
O24	H26	0.976491
O24	H25	0.976031
O27	H28	0.975028
O27	H29	0.961279
O30	H32	0.993188
O30	H31	0.959143
O33	H35	0.960746
O33	H34	0.973386
O36	H38	0.971483
O36	H37	0.975323
O39	H40	0.986318
O39	H41	0.958696
O42	H44	0.963863
O42	H43	0.972019
O45	H46	0.958989
O45	H48	0.994467

Total SCF energy

	Value	Units
Total Energy	-1468.29283453	Eh
Nuclear Repulsion	2117.73027216	Eh
Electronic Energy	-3586.02310670	Eh
One Electron Energy	-6256.48864069	Eh
Two Electron Energy	2670.46553399	Eh
Potential Energy	-2927.61061600	Eh
Kinetic Energy	1459.31778147	Eh
Virial Ratio	2.00615017

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.61498	-2.98724	1.62774
y	-8.23842	9.66073	1.42231
z	6.37336	-7.07906	-0.70570
μ [Debye]			5.77973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.29283453	Eh
Dispersion correction	-0.02329708	Eh
Final Single Point Energy	-1468.14207106	Eh
Nuclear Repulsion	2117.73027216	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/gas CONF22_orca
B	-0.048415	1.020547	-0.647999
F	-0.001206	0.235907	-1.854110
F	-0.051105	2.368849	-1.034027
F	-1.238655	0.710351	-0.000751
O	1.058263	0.710152	0.230576
H	-0.934026	-1.623733	-1.783142
H	-1.943890	-2.775665	-0.197398
O	1.763591	-3.043883	-1.331228
H	2.305522	-2.375888	-1.831426
O	-0.697304	-2.491674	2.400302
H	0.182345	-2.301471	1.913921
H	2.201872	-3.889716	-1.440939
H	-1.479327	-2.615993	1.653277
O	-1.023601	-2.571187	-1.644233
H	-0.106502	-2.883731	-1.575264
O	-2.397459	-2.768877	0.679260
H	-3.032036	-2.011289	0.659676
O	1.422214	0.506906	-4.136252
H	0.931489	0.385616	-4.951141
H	0.790080	0.389021	-3.407583
O	3.211353	-1.243369	-2.596551
H	3.426369	-0.502623	-2.005308
H	2.730576	-0.829908	-3.326271
O	1.423734	-1.886437	1.149108
H	1.288074	-0.972638	0.834140
H	1.592236	-2.407248	0.340469
O	-1.799448	3.013768	2.053230
H	-0.929066	2.679139	2.338077
H	-1.747603	3.019882	1.093370
O	-3.332868	1.004262	2.851567
H	-4.016411	1.336035	3.436931
H	-2.827043	1.795521	2.528346
O	-3.907174	-0.540763	0.574102
H	-3.821070	-0.055378	1.413428
H	-3.369921	-0.031779	-0.038537
O	-1.118862	-0.401531	3.819359
H	-1.970604	0.014550	3.589865
H	-0.451142	0.259561	3.572607
O	0.545548	1.642862	2.705128
H	0.806068	1.306364	1.815341
H	1.329326	2.024724	3.103840
O	2.402324	2.809260	-2.830579
H	2.122485	2.171094	-3.508263
H	1.586405	3.058189	-2.381867
O	3.447855	1.156682	-1.071500
H	4.259852	1.474605	-0.672443
H	1.933861	0.911096	-0.157240
H	3.159778	1.838526	-1.735627
H	-0.892570	-1.692779	2.999625

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.439650
B1	F4	1.389900
B1	F3	1.402477
B1	O5	1.446712
O5	H47	0.978495
H6	O14	0.961763
H7	O16	0.987066
O8	H12	0.958937
O8	H9	0.995040
O10	H49	1.017620
O10	H13	1.088605
O10	H11	1.022999
O14	H15	0.971345
O16	H17	0.988439
O18	H19	0.958940
O18	H20	0.971828
O21	H23	0.966741
O21	H22	0.971856
O24	H26	0.976491
O24	H25	0.976031
O27	H28	0.975028
O27	H29	0.961279
O30	H32	0.993188
O30	H31	0.959143
O33	H35	0.960746
O33	H34	0.973386
O36	H38	0.971483
O36	H37	0.975323
O39	H40	0.986318
O39	H41	0.958696
O42	H44	0.963863
O42	H43	0.972019
O45	H46	0.958989
O45	H48	0.994467

Total SCF energy

	Value	Units
Total Energy	-1468.29283729	Eh
Nuclear Repulsion	2117.73027216	Eh
Electronic Energy	-3586.02310945	Eh
One Electron Energy	-6256.48873542	Eh
Two Electron Energy	2670.46562597	Eh
Potential Energy	-2927.61077842	Eh
Kinetic Energy	1459.31794113	Eh
Virial Ratio	2.00615006

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.61498	-2.98724	1.62774
y	-8.23842	9.66079	1.42237
z	6.37336	-7.07907	-0.70571
μ [Debye]			5.77984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.29283729	Eh
Dispersion correction	-0.02329708	Eh
Final Single Point Energy	-1468.14207381	Eh
Nuclear Repulsion	2117.73027216	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