/15H2O/15-agua-BF3/gas CONF21

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/gas CONF21_orca
B	0.702191	1.057716	-1.402727
F	1.956560	1.520911	-0.976857
F	0.053003	0.415311	-0.342011
F	-0.072208	2.183050	-1.797192
O	0.819992	0.100795	-2.490032
H	0.037961	-3.128258	3.592837
H	-1.810606	-2.202927	-0.185576
O	1.679137	-2.403009	-1.416678
H	1.278439	-3.094797	-1.978089
O	-3.033599	0.169567	1.053651
H	-2.490186	-0.015066	1.917409
H	1.432121	-1.564617	-1.836366
H	-2.827485	-0.595929	0.330165
O	-0.012965	-2.459617	2.907037
H	0.872890	-1.982302	2.904057
O	-2.565910	-1.643231	-0.521525
H	-2.318635	-1.410499	-1.433787
O	1.245551	4.450044	-0.373783
H	2.034781	3.906148	-0.293808
H	0.765142	4.029780	-1.096122
O	2.193868	-1.118107	2.872285
H	2.674778	-1.179165	2.015978
H	1.927429	-0.194282	2.954696
O	-1.635956	-0.227204	3.102522
H	-1.211314	-1.108147	3.115205
H	-0.882734	0.392202	3.016204
O	-0.509615	-3.064760	0.273482
H	0.291099	-2.727555	-0.164890
H	-0.348000	-2.977083	1.232559
O	3.381133	-1.170127	0.433934
H	3.267279	-0.306122	0.030122
H	2.935098	-1.785540	-0.170942
O	0.547541	1.273429	2.373191
H	0.494935	0.961063	1.460898
H	0.351067	2.224714	2.317039
O	-0.179855	-3.970269	-2.749200
H	-0.598564	-4.289223	-1.944074
H	-0.720767	-3.216554	-3.021771
O	-1.466420	-1.299740	-3.079384
H	-0.676660	-0.740051	-2.935687
H	-1.943828	-0.922631	-3.820513
O	-0.333079	3.833341	1.686871
H	0.269741	4.146303	0.969248
H	-0.514321	4.587815	2.250594
O	-2.344383	2.519753	0.170040
H	-1.809694	2.410483	-0.623963
H	1.355800	0.435242	-3.213355
H	-1.768929	3.008577	0.784709
H	-2.785267	1.079907	0.703143

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	O5	1.453206
B1	F3	1.399731
B1	F2	1.403338
B1	F4	1.421855
O5	H47	0.960282
H6	O14	0.959164
H7	O16	0.998301
O8	H12	0.969565
O8	H9	0.976889
O10	H13	1.073266
O10	H11	1.037046
O10	H49	1.006600
O14	H15	1.006269
O16	H17	0.973412
O18	H20	0.963944
O18	H19	0.961823
O21	H23	0.965005
O21	H22	0.984004
O24	H26	0.979009
O24	H25	0.978030
O27	H29	0.976543
O27	H28	0.973150
O30	H31	0.960485
O30	H32	0.971368
O33	H34	0.965722
O33	H35	0.972984
O36	H37	0.961913
O36	H38	0.966937
O39	H40	0.978581
O39	H41	0.958854
O42	H44	0.959095
O42	H43	0.988089
O45	H46	0.963469
O45	H48	0.973609

Total SCF energy

	Value	Units
Total Energy	-1468.28833793	Eh
Nuclear Repulsion	2133.71811201	Eh
Electronic Energy	-3602.00644995	Eh
One Electron Energy	-6287.77681307	Eh
Two Electron Energy	2685.77036312	Eh
Potential Energy	-2927.57873319	Eh
Kinetic Energy	1459.29039526	Eh
Virial Ratio	2.00616597

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.36632	5.37481	0.00849
y	-10.80010	12.44240	1.64229
z	10.42861	-11.24973	-0.82112
μ [Debye]			4.66712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.28833793	Eh
Dispersion correction	-0.0235859	Eh
Final Single Point Energy	-1468.13872332	Eh
Nuclear Repulsion	2133.71811201	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/gas CONF21_orca
B	0.702697	1.057804	-1.402653
F	1.957727	1.519994	-0.977462
F	0.053397	0.414393	-0.342827
F	-0.070949	2.183217	-1.796705
O	0.820259	0.100976	-2.490357
H	0.037223	-3.128303	3.593080
H	-1.811848	-2.203209	-0.186087
O	1.679219	-2.402078	-1.416334
H	1.276697	-3.095539	-1.974519
O	-3.033944	0.169252	1.054257
H	-2.490666	-0.015031	1.918200
H	1.430764	-1.564784	-1.837551
H	-2.826422	-0.595306	0.330402
O	-0.012106	-2.459853	2.906873
H	0.873090	-1.981557	2.906740
O	-2.566524	-1.642370	-0.521749
H	-2.318817	-1.409245	-1.434004
O	1.245004	4.449661	-0.373787
H	2.035677	3.907639	-0.294381
H	0.765507	4.029143	-1.096817
O	2.193990	-1.117528	2.872044
H	2.675013	-1.178955	2.015908
H	1.926321	-0.193763	2.952948
O	-1.636201	-0.227317	3.102580
H	-1.211023	-1.108017	3.115639
H	-0.883257	0.392587	3.015722
O	-0.510433	-3.064406	0.273363
H	0.290743	-2.728894	-0.165770
H	-0.347864	-2.977373	1.232400
O	3.381680	-1.169755	0.433769
H	3.267746	-0.305629	0.030208
H	2.936141	-1.785035	-0.171581
O	0.547485	1.272709	2.372795
H	0.493811	0.960332	1.460344
H	0.350391	2.223759	2.317274
O	-0.179559	-3.970996	-2.750746
H	-0.596337	-4.289953	-1.944610
H	-0.721113	-3.217278	-3.022052
O	-1.465081	-1.300653	-3.080566
H	-0.677986	-0.737786	-2.934248
H	-1.943185	-0.923426	-3.821025
O	-0.332474	3.833291	1.686907
H	0.269505	4.147310	0.969189
H	-0.514548	4.587388	2.251045
O	-2.344309	2.519685	0.170822
H	-1.809879	2.410415	-0.623090
H	1.355871	0.435429	-3.213841
H	-1.768438	3.008213	0.785289
H	-2.786439	1.080175	0.704499

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	O5	1.453424
B1	F3	1.399571
B1	F2	1.403391
B1	F4	1.421394
O5	H47	0.960296
H6	O14	0.959239
H7	O16	0.998371
O8	H12	0.969647
O8	H9	0.976976
O10	H13	1.073117
O10	H11	1.037067
O10	H49	1.006663
O14	H15	1.006151
O16	H17	0.973609
O18	H20	0.964119
O18	H19	0.961903
O21	H23	0.965160
O21	H22	0.983934
O24	H26	0.979158
O24	H25	0.978049
O27	H29	0.976604
O27	H28	0.973288
O30	H31	0.960498
O30	H32	0.971351
O33	H34	0.965933
O33	H35	0.972844
O36	H37	0.961921
O36	H38	0.966943
O39	H40	0.978645
O39	H41	0.958730
O42	H44	0.959200
O42	H43	0.987981
O45	H46	0.963251
O45	H48	0.973579

Total SCF energy

	Value	Units
Total Energy	-1468.28835210	Eh
Nuclear Repulsion	2133.67168249	Eh
Electronic Energy	-3601.96003458	Eh
One Electron Energy	-6287.68425498	Eh
Two Electron Energy	2685.72422040	Eh
Potential Energy	-2927.57827505	Eh
Kinetic Energy	1459.28992295	Eh
Virial Ratio	2.00616631

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.37970	5.38054	0.00084
y	-10.79450	12.44189	1.64739
z	10.43654	-11.25027	-0.81373
μ [Debye]			4.67031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.2883521	Eh
Dispersion correction	-0.02358408	Eh
Final Single Point Energy	-1468.13873485	Eh
Nuclear Repulsion	2133.67168249	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/gas CONF21_orca
B	0.702855	1.057954	-1.402640
F	1.958067	1.519845	-0.977611
F	0.053369	0.414441	-0.343084
F	-0.070435	2.183333	-1.796582
O	0.820214	0.100951	-2.490407
H	0.037865	-3.128055	3.593559
H	-1.812058	-2.202548	-0.185579
O	1.677931	-2.402260	-1.415788
H	1.277752	-3.094950	-1.976545
O	-3.034397	0.169261	1.054811
H	-2.490667	-0.015537	1.918419
H	1.430969	-1.564422	-1.836956
H	-2.828200	-0.595300	0.330597
O	-0.012185	-2.459648	2.907353
H	0.873468	-1.982216	2.904925
O	-2.566869	-1.642009	-0.521479
H	-2.319000	-1.408752	-1.433667
O	1.244760	4.449917	-0.373974
H	2.036112	3.908887	-0.294423
H	0.765584	4.028531	-1.096753
O	2.193860	-1.117150	2.872079
H	2.675309	-1.178699	2.016183
H	1.925616	-0.193421	2.952151
O	-1.636459	-0.227235	3.102777
H	-1.211336	-1.107955	3.115942
H	-0.883408	0.392561	3.015700
O	-0.510860	-3.064573	0.273435
H	0.289936	-2.727830	-0.165463
H	-0.348465	-2.977525	1.232530
O	3.382101	-1.169676	0.433620
H	3.268073	-0.305464	0.030252
H	2.935857	-1.784697	-0.171494
O	0.546710	1.272200	2.372406
H	0.493364	0.959831	1.459883
H	0.350989	2.223487	2.316787
O	-0.178792	-3.971417	-2.750089
H	-0.596887	-4.290882	-1.944868
H	-0.720179	-3.217816	-3.022203
O	-1.465165	-1.300285	-3.080209
H	-0.676480	-0.739081	-2.936038
H	-1.942610	-0.924097	-3.821590
O	-0.332369	3.833345	1.686930
H	0.270184	4.147195	0.969605
H	-0.514418	4.587351	2.251221
O	-2.344217	2.519708	0.171588
H	-1.810075	2.410537	-0.622472
H	1.355765	0.435213	-3.214034
H	-1.768110	3.008276	0.785787
H	-2.786516	1.080022	0.704957

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	O5	1.453570
B1	F3	1.399500
B1	F2	1.403407
B1	F4	1.421142
O5	H47	0.960303
H6	O14	0.959245
H7	O16	0.998385
O8	H12	0.969714
O8	H9	0.976940
O10	H13	1.073106
O10	H11	1.037117
O10	H49	1.006642
O14	H15	1.006145
O16	H17	0.973619
O18	H20	0.964150
O18	H19	0.961915
O21	H23	0.965216
O21	H22	0.983941
O24	H26	0.979191
O24	H25	0.978044
O27	H29	0.976633
O27	H28	0.973294
O30	H31	0.960505
O30	H32	0.971364
O33	H34	0.965981
O33	H35	0.972804
O36	H37	0.961895
O36	H38	0.966985
O39	H40	0.978652
O39	H41	0.958706
O42	H44	0.959214
O42	H43	0.987991
O45	H46	0.963202
O45	H48	0.973570

Total SCF energy

	Value	Units
Total Energy	-1468.28835245	Eh
Nuclear Repulsion	2133.66125816	Eh
Electronic Energy	-3601.94961062	Eh
One Electron Energy	-6287.66762410	Eh
Two Electron Energy	2685.71801349	Eh
Potential Energy	-2927.57804839	Eh
Kinetic Energy	1459.28969593	Eh
Virial Ratio	2.00616646

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.37716	5.38245	0.00529
y	-10.79594	12.44261	1.64667
z	10.43098	-11.25019	-0.81921
μ [Debye]			4.67488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.28835245	Eh
Dispersion correction	-0.02358339	Eh
Final Single Point Energy	-1468.13873858	Eh
Nuclear Repulsion	2133.66125816	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/gas CONF21_orca
B	0.702855	1.057954	-1.402640
F	1.958067	1.519845	-0.977611
F	0.053369	0.414441	-0.343084
F	-0.070435	2.183333	-1.796582
O	0.820214	0.100951	-2.490407
H	0.037865	-3.128055	3.593559
H	-1.812058	-2.202548	-0.185579
O	1.677931	-2.402260	-1.415788
H	1.277752	-3.094950	-1.976545
O	-3.034397	0.169261	1.054811
H	-2.490667	-0.015537	1.918419
H	1.430969	-1.564422	-1.836956
H	-2.828200	-0.595300	0.330597
O	-0.012185	-2.459648	2.907353
H	0.873468	-1.982216	2.904925
O	-2.566869	-1.642009	-0.521479
H	-2.319000	-1.408752	-1.433667
O	1.244760	4.449917	-0.373974
H	2.036112	3.908887	-0.294423
H	0.765584	4.028531	-1.096753
O	2.193860	-1.117150	2.872079
H	2.675309	-1.178699	2.016183
H	1.925616	-0.193421	2.952151
O	-1.636459	-0.227235	3.102777
H	-1.211336	-1.107955	3.115942
H	-0.883408	0.392561	3.015700
O	-0.510860	-3.064573	0.273435
H	0.289936	-2.727830	-0.165463
H	-0.348465	-2.977525	1.232530
O	3.382101	-1.169676	0.433620
H	3.268073	-0.305464	0.030252
H	2.935857	-1.784697	-0.171494
O	0.546710	1.272200	2.372406
H	0.493364	0.959831	1.459883
H	0.350989	2.223487	2.316787
O	-0.178792	-3.971417	-2.750089
H	-0.596887	-4.290882	-1.944868
H	-0.720179	-3.217816	-3.022203
O	-1.465165	-1.300285	-3.080209
H	-0.676480	-0.739081	-2.936038
H	-1.942610	-0.924097	-3.821590
O	-0.332369	3.833345	1.686930
H	0.270184	4.147195	0.969605
H	-0.514418	4.587351	2.251221
O	-2.344217	2.519708	0.171588
H	-1.810075	2.410537	-0.622472
H	1.355765	0.435213	-3.214034
H	-1.768110	3.008276	0.785787
H	-2.786516	1.080022	0.704957

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	O5	1.453570
B1	F3	1.399500
B1	F2	1.403407
B1	F4	1.421142
O5	H47	0.960303
H6	O14	0.959245
H7	O16	0.998385
O8	H12	0.969714
O8	H9	0.976940
O10	H13	1.073106
O10	H11	1.037117
O10	H49	1.006642
O14	H15	1.006145
O16	H17	0.973619
O18	H20	0.964150
O18	H19	0.961915
O21	H23	0.965216
O21	H22	0.983941
O24	H26	0.979191
O24	H25	0.978044
O27	H29	0.976633
O27	H28	0.973294
O30	H31	0.960505
O30	H32	0.971364
O33	H34	0.965981
O33	H35	0.972804
O36	H37	0.961895
O36	H38	0.966985
O39	H40	0.978652
O39	H41	0.958706
O42	H44	0.959214
O42	H43	0.987991
O45	H46	0.963202
O45	H48	0.973570

Total SCF energy

	Value	Units
Total Energy	-1468.28835142	Eh
Nuclear Repulsion	2133.66125816	Eh
Electronic Energy	-3601.94960958	Eh
One Electron Energy	-6287.66742473	Eh
Two Electron Energy	2685.71781515	Eh
Potential Energy	-2927.57797336	Eh
Kinetic Energy	1459.28962194	Eh
Virial Ratio	2.00616651

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.37716	5.38240	0.00524
y	-10.79594	12.44260	1.64667
z	10.43098	-11.25012	-0.81914
μ [Debye]			4.67479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.28835142	Eh
Dispersion correction	-0.02358339	Eh
Final Single Point Energy	-1468.13873754	Eh
Nuclear Repulsion	2133.66125816	Eh

Report data

This HTML file

Title:	/15H2O/15-agua-BF3/gas CONF21_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496665
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 )

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