/15H2O/14H2OBF3OH/gas CONF13

Title:	/15H2O/14H2OBF3OH/gas CONF13_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496619
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H29BF3O15
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]

48
/15H2O/14H2OBF3OH/gas CONF13_orca
B	0.454322	0.813343	-1.278613
F	1.203556	0.140253	-2.258957
F	1.038195	2.078738	-1.025849
F	-0.840229	1.055980	-1.816501
O	0.381623	0.073358	-0.044465
H	-3.118356	2.851297	-0.486391
H	3.624590	-1.764448	-0.127233
O	-0.599634	-2.654716	-2.538467
H	-0.111871	-1.949625	-2.972214
O	-0.633461	3.304573	1.270073
H	-1.332918	3.543829	0.622887
H	-0.115789	-2.783840	-1.697715
H	0.110089	3.086878	0.698964
O	-2.464317	3.519640	-0.770396
H	-1.917321	3.043382	-1.402636
O	3.260273	-2.320349	0.599158
H	3.190276	-1.721329	1.346491
O	-0.157201	-0.882110	3.570553
H	0.709567	-0.628649	3.234513
H	-0.767691	-0.282423	3.112713
O	-2.661694	-1.140937	-1.467184
H	-2.083550	-1.799521	-1.904754
H	-2.135765	-0.333892	-1.521845
O	4.038999	-0.602036	-1.354968
H	3.223862	-0.499120	-1.856529
H	4.128804	0.249166	-0.882809
O	-1.620348	0.779377	1.701367
H	-1.320258	1.715738	1.734302
H	-1.034940	0.408206	1.008843
O	0.643106	-2.524590	-0.098070
H	1.598763	-2.612259	0.121151
H	0.123407	-2.853643	0.688777
O	-3.163351	-2.016840	1.106309
H	-3.158072	-1.196622	1.605332
H	-2.988707	-1.746888	0.180447
O	2.024544	0.599935	1.970691
H	1.423784	0.418858	1.201704
H	1.647536	1.369581	2.405200
O	-0.807095	-3.161668	1.996265
H	-1.700755	-2.891130	1.702499
H	-0.559262	-2.492700	2.659390
O	3.850968	1.758292	0.093076
H	3.137158	2.146483	-0.422817
H	3.388723	1.368381	0.853484
O	-3.944592	1.367483	0.199450
H	-4.034641	0.644266	-0.426832
H	0.445125	-0.920780	-0.135990
H	-3.211850	1.105376	0.786966

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.440828
B1	F2	1.405516
B1	F3	1.416341
B1	F4	1.422694
O5	H47	1.000360
H6	O14	0.977296
H7	O16	0.984579
O8	H12	0.978592
O8	H9	0.960834
O10	H11	0.982514
O10	H13	0.962509
O14	H15	0.962161
O16	H17	0.960329
O18	H20	0.970536
O18	H19	0.963562
O21	H23	0.964837
O21	H22	0.979516
O24	H25	0.962602
O24	H26	0.977519
O27	H29	0.979826
O27	H28	0.983824
O30	H31	0.984390
O30	H32	0.998745
O33	H34	0.960109
O33	H35	0.980100
O36	H38	0.960879
O36	H37	0.992493
O39	H40	0.978835
O39	H41	0.973999
O42	H44	0.971556
O42	H43	0.962477
O45	H48	0.975083
O45	H46	0.960927

Total SCF energy

	Value	Units
Total Energy	-1467.78532605	Eh
Nuclear Repulsion	2130.78029783	Eh
Electronic Energy	-3598.56562388	Eh
One Electron Energy	-6301.15550655	Eh
Two Electron Energy	2702.58988267	Eh
Potential Energy	-2926.65740694	Eh
Kinetic Energy	1458.87208089	Eh
Virial Ratio	2.00610968

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.26594	4.68510	0.41916
y	-8.23922	9.38901	1.14979
z	15.34203	-15.35582	-0.01379
μ [Debye]			3.11088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.78532605	Eh
Dispersion correction	-0.02475777	Eh
Final Single Point Energy	-1467.63843233	Eh
Nuclear Repulsion	2130.78029783	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF13_orca
B	0.454103	0.813890	-1.277177
F	1.203550	0.141129	-2.257689
F	1.038122	2.079081	-1.023556
F	-0.840224	1.056682	-1.814947
O	0.381237	0.072880	-0.043273
H	-3.121505	2.849933	-0.488897
H	3.624696	-1.764745	-0.128077
O	-0.599484	-2.654890	-2.539920
H	-0.111049	-1.949196	-2.971812
O	-0.634936	3.304953	1.269446
H	-1.332729	3.546686	0.621072
H	-0.117600	-2.784040	-1.698372
H	0.109911	3.087854	0.699454
O	-2.466010	3.517921	-0.770267
H	-1.919486	3.043435	-1.403942
O	3.260544	-2.320602	0.598640
H	3.191787	-1.722211	1.346533
O	-0.157321	-0.880823	3.570745
H	0.709525	-0.628145	3.234240
H	-0.767307	-0.280679	3.112445
O	-2.661034	-1.140255	-1.468549
H	-2.081607	-1.799557	-1.904151
H	-2.134937	-0.333401	-1.522107
O	4.039797	-0.603007	-1.355922
H	3.224644	-0.499165	-1.857342
H	4.131088	0.248182	-0.884015
O	-1.622100	0.780682	1.700597
H	-1.318136	1.715622	1.736681
H	-1.033943	0.408005	1.011234
O	0.643639	-2.525339	-0.098765
H	1.598908	-2.613385	0.122252
H	0.122265	-2.855277	0.686820
O	-3.161281	-2.016811	1.106000
H	-3.160446	-1.196659	1.604306
H	-2.992662	-1.746181	0.179172
O	2.025294	0.600407	1.971970
H	1.425135	0.417993	1.202960
H	1.649251	1.371378	2.404845
O	-0.805710	-3.161710	1.995990
H	-1.700121	-2.892423	1.703250
H	-0.559247	-2.493101	2.659493
O	3.852380	1.756852	0.092806
H	3.138733	2.146331	-0.422452
H	3.390016	1.367918	0.853362
O	-3.946096	1.367816	0.199850
H	-4.036281	0.644609	-0.426271
H	0.444442	-0.921462	-0.134854
H	-3.214158	1.105137	0.787566

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.441154
B1	F2	1.405590
B1	F3	1.416372
B1	F4	1.422472
O5	H47	1.000549
H6	O14	0.977267
H7	O16	0.984734
O8	H12	0.978312
O8	H9	0.960783
O10	H11	0.982720
O10	H13	0.962715
O14	H15	0.961961
O16	H17	0.960283
O18	H20	0.970719
O18	H19	0.963589
O21	H23	0.964707
O21	H22	0.979880
O24	H25	0.962642
O24	H26	0.977524
O27	H29	0.979815
O27	H28	0.983773
O30	H31	0.984449
O30	H32	0.998916
O33	H34	0.959666
O33	H35	0.980144
O36	H38	0.960825
O36	H37	0.992392
O39	H40	0.978868
O39	H41	0.973662
O42	H44	0.971337
O42	H43	0.962537
O45	H48	0.974753
O45	H46	0.960827

Total SCF energy

	Value	Units
Total Energy	-1467.78526829	Eh
Nuclear Repulsion	2130.64528497	Eh
Electronic Energy	-3598.43055326	Eh
One Electron Energy	-6300.90839626	Eh
Two Electron Energy	2702.47784299	Eh
Potential Energy	-2926.65626903	Eh
Kinetic Energy	1458.87100074	Eh
Virial Ratio	2.00611039

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.26732	4.68473	0.41740
y	-8.24388	9.39369	1.14980
z	15.33058	-15.34209	-0.01151
μ [Debye]			3.10932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.78526829	Eh
Dispersion correction	-0.0247493	Eh
Final Single Point Energy	-1467.63842148	Eh
Nuclear Repulsion	2130.64528497	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF13_orca
B	0.454006	0.814107	-1.275682
F	1.203847	0.141906	-2.256376
F	1.038024	2.079149	-1.021139
F	-0.840028	1.057004	-1.813641
O	0.380987	0.072163	-0.042073
H	-3.122475	2.849444	-0.487700
H	3.624771	-1.765115	-0.128863
O	-0.599870	-2.654668	-2.540076
H	-0.110955	-1.949139	-2.971710
O	-0.634890	3.306886	1.268960
H	-1.334795	3.545029	0.621298
H	-0.117406	-2.784673	-1.699181
H	0.108847	3.088125	0.698067
O	-2.467978	3.517476	-0.771442
H	-1.921058	3.042367	-1.404138
O	3.260753	-2.320976	0.598029
H	3.193028	-1.723107	1.346397
O	-0.157169	-0.879997	3.571160
H	0.709502	-0.627057	3.234348
H	-0.767372	-0.280071	3.112727
O	-2.660808	-1.139772	-1.469297
H	-2.081172	-1.798567	-1.905748
H	-2.135080	-0.332663	-1.522173
O	4.040697	-0.603871	-1.356857
H	3.225249	-0.499590	-1.857744
H	4.132596	0.247064	-0.884635
O	-1.621596	0.781406	1.701925
H	-1.321455	1.717677	1.735039
H	-1.034912	0.409952	1.010650
O	0.643527	-2.526290	-0.098770
H	1.599094	-2.613751	0.121401
H	0.123133	-2.855800	0.687712
O	-3.162463	-2.016875	1.105221
H	-3.161549	-1.197017	1.603670
H	-2.990449	-1.746498	0.178995
O	2.026183	0.600799	1.972712
H	1.425876	0.418055	1.204038
H	1.651195	1.372534	2.405069
O	-0.805984	-3.162228	1.995856
H	-1.700015	-2.892063	1.702726
H	-0.559333	-2.493546	2.659002
O	3.853971	1.756105	0.092662
H	3.140101	2.145507	-0.422379
H	3.391750	1.366709	0.852944
O	-3.947706	1.367540	0.200791
H	-4.036796	0.644710	-0.425845
H	0.444350	-0.922224	-0.133944
H	-3.214463	1.106169	0.787388

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.441390
B1	F2	1.405659
B1	F3	1.416404
B1	F4	1.422295
O5	H47	1.000630
H6	O14	0.977314
H7	O16	0.984816
O8	H12	0.978150
O8	H9	0.960790
O10	H11	0.982876
O10	H13	0.962767
O14	H15	0.961849
O16	H17	0.960254
O18	H20	0.970783
O18	H19	0.963608
O21	H23	0.964682
O21	H22	0.980040
O24	H25	0.962662
O24	H26	0.977512
O27	H29	0.979815
O27	H28	0.983760
O30	H31	0.984496
O30	H32	0.998970
O33	H34	0.959489
O33	H35	0.980095
O36	H38	0.960793
O36	H37	0.992282
O39	H40	0.978880
O39	H41	0.973517
O42	H44	0.971240
O42	H43	0.962555
O45	H48	0.974708
O45	H46	0.960777

Total SCF energy

	Value	Units
Total Energy	-1467.78522644	Eh
Nuclear Repulsion	2130.41597995	Eh
Electronic Energy	-3598.20120640	Eh
One Electron Energy	-6300.43843540	Eh
Two Electron Energy	2702.23722900	Eh
Potential Energy	-2926.65620719	Eh
Kinetic Energy	1458.87098074	Eh
Virial Ratio	2.00611037

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.26577	4.68628	0.42051
y	-8.24731	9.39469	1.14738
z	15.31228	-15.32916	-0.01688
μ [Debye]			3.10641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.78522644	Eh
Dispersion correction	-0.02474389	Eh
Final Single Point Energy	-1467.63842753	Eh
Nuclear Repulsion	2130.41597995	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF13_orca
B	0.454075	0.814126	-1.274247
F	1.203938	0.142659	-2.255466
F	1.038154	2.078981	-1.018902
F	-0.839810	1.057640	-1.812070
O	0.380943	0.071675	-0.041009
H	-3.123996	2.849175	-0.486886
H	3.625498	-1.765660	-0.129504
O	-0.600215	-2.653958	-2.539955
H	-0.110726	-1.948823	-2.971704
O	-0.637123	3.308202	1.268007
H	-1.336243	3.546258	0.619827
H	-0.116824	-2.785266	-1.699645
H	0.107123	3.089636	0.697874
O	-2.470343	3.517252	-0.772418
H	-1.922985	3.041358	-1.404299
O	3.261115	-2.321671	0.596958
H	3.194065	-1.724367	1.345846
O	-0.157767	-0.879311	3.570875
H	0.709093	-0.624977	3.235586
H	-0.767903	-0.279016	3.113003
O	-2.660590	-1.139357	-1.469784
H	-2.081401	-1.797470	-1.907560
H	-2.135052	-0.332041	-1.522435
O	4.041542	-0.605064	-1.357923
H	3.225739	-0.500525	-1.858113
H	4.133616	0.245620	-0.885410
O	-1.622558	0.782341	1.701743
H	-1.320902	1.718048	1.735616
H	-1.035090	0.409806	1.011633
O	0.643285	-2.526799	-0.098470
H	1.599152	-2.613690	0.120454
H	0.124213	-2.855797	0.689004
O	-3.163681	-2.017284	1.104081
H	-3.162164	-1.197465	1.603126
H	-2.987941	-1.747045	0.178599
O	2.027676	0.601067	1.972595
H	1.425837	0.419140	1.205094
H	1.653724	1.372752	2.405964
O	-0.806726	-3.162763	1.995843
H	-1.700054	-2.891375	1.701882
H	-0.559193	-2.493716	2.658493
O	3.856168	1.755021	0.092347
H	3.142089	2.144372	-0.422359
H	3.394233	1.365476	0.852858
O	-3.949181	1.367202	0.200946
H	-4.037673	0.643988	-0.425446
H	0.444583	-0.922551	-0.133359
H	-3.215949	1.106537	0.788093

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.441339
B1	F2	1.405686
B1	F3	1.416407
B1	F4	1.422213
O5	H47	1.000532
H6	O14	0.977301
H7	O16	0.984718
O8	H12	0.978279
O8	H9	0.960844
O10	H11	0.982638
O10	H13	0.962665
O14	H15	0.961951
O16	H17	0.960261
O18	H20	0.970704
O18	H19	0.963613
O21	H23	0.964739
O21	H22	0.979908
O24	H25	0.962628
O24	H26	0.977450
O27	H29	0.979874
O27	H28	0.983713
O30	H31	0.984459
O30	H32	0.998895
O33	H34	0.959766
O33	H35	0.980016
O36	H38	0.960805
O36	H37	0.992152
O39	H40	0.978826
O39	H41	0.973654
O42	H44	0.971342
O42	H43	0.962510
O45	H48	0.974842
O45	H46	0.960852

Total SCF energy

	Value	Units
Total Energy	-1467.78518917	Eh
Nuclear Repulsion	2130.22640896	Eh
Electronic Energy	-3598.01159812	Eh
One Electron Energy	-6300.05962205	Eh
Two Electron Energy	2702.04802393	Eh
Potential Energy	-2926.65642980	Eh
Kinetic Energy	1458.87124063	Eh
Virial Ratio	2.00611017

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.25711	4.68772	0.43061
y	-8.24890	9.39554	1.14664
z	15.30390	-15.31598	-0.01207
μ [Debye]			3.11341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.78518917	Eh
Dispersion correction	-0.02473753	Eh
Final Single Point Energy	-1467.63842903	Eh
Nuclear Repulsion	2130.22640896	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF13_orca
B	0.454075	0.814126	-1.274247
F	1.203938	0.142659	-2.255466
F	1.038154	2.078981	-1.018902
F	-0.839810	1.057640	-1.812070
O	0.380943	0.071675	-0.041009
H	-3.123996	2.849175	-0.486886
H	3.625498	-1.765660	-0.129504
O	-0.600215	-2.653958	-2.539955
H	-0.110726	-1.948823	-2.971704
O	-0.637123	3.308202	1.268007
H	-1.336243	3.546258	0.619827
H	-0.116824	-2.785266	-1.699645
H	0.107123	3.089636	0.697874
O	-2.470343	3.517252	-0.772418
H	-1.922985	3.041358	-1.404299
O	3.261115	-2.321671	0.596958
H	3.194065	-1.724367	1.345846
O	-0.157767	-0.879311	3.570875
H	0.709093	-0.624977	3.235586
H	-0.767903	-0.279016	3.113003
O	-2.660590	-1.139357	-1.469784
H	-2.081401	-1.797470	-1.907560
H	-2.135052	-0.332041	-1.522435
O	4.041542	-0.605064	-1.357923
H	3.225739	-0.500525	-1.858113
H	4.133616	0.245620	-0.885410
O	-1.622558	0.782341	1.701743
H	-1.320902	1.718048	1.735616
H	-1.035090	0.409806	1.011633
O	0.643285	-2.526799	-0.098470
H	1.599152	-2.613690	0.120454
H	0.124213	-2.855797	0.689004
O	-3.163681	-2.017284	1.104081
H	-3.162164	-1.197465	1.603126
H	-2.987941	-1.747045	0.178599
O	2.027676	0.601067	1.972595
H	1.425837	0.419140	1.205094
H	1.653724	1.372752	2.405964
O	-0.806726	-3.162763	1.995843
H	-1.700054	-2.891375	1.701882
H	-0.559193	-2.493716	2.658493
O	3.856168	1.755021	0.092347
H	3.142089	2.144372	-0.422359
H	3.394233	1.365476	0.852858
O	-3.949181	1.367202	0.200946
H	-4.037673	0.643988	-0.425446
H	0.444583	-0.922551	-0.133359
H	-3.215949	1.106537	0.788093

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.441339
B1	F2	1.405686
B1	F3	1.416407
B1	F4	1.422213
O5	H47	1.000532
H6	O14	0.977301
H7	O16	0.984718
O8	H12	0.978279
O8	H9	0.960844
O10	H11	0.982638
O10	H13	0.962665
O14	H15	0.961951
O16	H17	0.960261
O18	H20	0.970704
O18	H19	0.963613
O21	H23	0.964739
O21	H22	0.979908
O24	H25	0.962628
O24	H26	0.977450
O27	H29	0.979874
O27	H28	0.983713
O30	H31	0.984459
O30	H32	0.998895
O33	H34	0.959766
O33	H35	0.980016
O36	H38	0.960805
O36	H37	0.992152
O39	H40	0.978826
O39	H41	0.973654
O42	H44	0.971342
O42	H43	0.962510
O45	H48	0.974842
O45	H46	0.960852

Total SCF energy

	Value	Units
Total Energy	-1467.78518347	Eh
Nuclear Repulsion	2130.22640896	Eh
Electronic Energy	-3598.01159243	Eh
One Electron Energy	-6300.05935517	Eh
Two Electron Energy	2702.04776274	Eh
Potential Energy	-2926.65606783	Eh
Kinetic Energy	1458.87088436	Eh
Virial Ratio	2.00611041

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.25711	4.68765	0.43053
y	-8.24890	9.39550	1.14660
z	15.30390	-15.31603	-0.01213
μ [Debye]			3.11326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.78518347	Eh
Dispersion correction	-0.02473753	Eh
Final Single Point Energy	-1467.63842334	Eh
Nuclear Repulsion	2130.22640896	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