/6H2O/6Agua-BF3/acidity/gas CONF18

Title:	/6H2O/6Agua-BF3/acidity/gas CONF18_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498523
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11BF3O6
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 )
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]

21
/6H2O/6Agua-BF3/acidity/gas CONF18_orca
B	-1.240676	0.207307	-0.000653
F	-1.297914	-1.166451	0.274128
F	-0.870661	0.379099	-1.366511
F	-2.528807	0.773393	0.153033
O	-0.287299	0.833079	0.889635
H	-0.493621	1.766068	0.994412
H	0.915773	-1.053873	2.167636
H	-0.931209	3.068028	-1.015701
H	2.301552	-0.247694	-1.091643
O	1.100260	-2.892196	-0.244716
H	1.492681	-2.254743	-0.875699
O	2.541006	0.616182	0.480788
H	1.610012	0.885583	0.548656
H	0.185275	-2.596712	-0.180011
H	2.559923	-0.129113	1.106495
O	-1.487940	3.484918	-0.353724
H	-2.159561	2.813253	-0.192896
O	1.737980	-1.551170	2.122484
H	1.598719	-2.143917	1.356224
O	1.937914	-0.764278	-1.841185
H	1.048345	-0.406290	-1.941391

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	1.446766
B1	F2	1.402138
B1	F4	1.415399
B1	F3	1.425479
O5	H6	0.961257
H7	O18	0.961960
H8	O16	0.960188
H9	O20	0.980258
O10	H11	0.979020
O10	H14	0.963688
O12	H13	0.971562
O12	H15	0.973310
O16	H17	0.963366
O18	H19	0.978722
O20	H21	0.964121

Total SCF energy

	Value	Units
Total Energy	-781.17601037	Eh
Nuclear Repulsion	659.95889256	Eh
Electronic Energy	-1441.13490293	Eh
One Electron Energy	-2412.65342460	Eh
Two Electron Energy	971.51852167	Eh
Potential Energy	-1557.74498082	Eh
Kinetic Energy	776.56897045	Eh
Virial Ratio	2.00593256

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	13.22530	-13.92427	-0.69897
y	-0.32257	0.88131	0.55874
z	1.71298	-1.84213	-0.12916
μ [Debye]			2.29808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.17601037	Eh
Dispersion correction	-0.00818424	Eh
Final Single Point Energy	-781.109734	Eh
Nuclear Repulsion	659.95889256	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF18_orca
B	-1.238709	0.208483	-0.004538
F	-1.295708	-1.166298	0.267581
F	-0.869502	0.383841	-1.370009
F	-2.526805	0.774785	0.151574
O	-0.284987	0.833067	0.886250
H	-0.490368	1.765789	0.992622
H	0.916646	-1.055791	2.175024
H	-0.934226	3.066825	-1.014894
H	2.300767	-0.246924	-1.088819
O	1.099031	-2.891113	-0.243038
H	1.486901	-2.253673	-0.876754
O	2.541291	0.618491	0.480972
H	1.608010	0.881662	0.547361
H	0.184727	-2.595583	-0.173925
H	2.562414	-0.131394	1.101291
O	-1.491933	3.483268	-0.353984
H	-2.157773	2.807502	-0.188117
O	1.739490	-1.552312	2.123544
H	1.596277	-2.141661	1.355710
O	1.937384	-0.763755	-1.838442
H	1.048821	-0.404741	-1.940062

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	1.446788
B1	F2	1.402612
B1	F4	1.415719
B1	F3	1.425333
O5	H6	0.960972
H7	O18	0.962422
H8	O16	0.959825
H9	O20	0.980355
O10	H11	0.978963
O10	H14	0.963362
O12	H13	0.971946
O12	H15	0.973432
O16	H17	0.963076
O18	H19	0.978474
O20	H21	0.963723

Total SCF energy

	Value	Units
Total Energy	-781.17614326	Eh
Nuclear Repulsion	660.11106469	Eh
Electronic Energy	-1441.28720795	Eh
One Electron Energy	-2412.94034050	Eh
Two Electron Energy	971.65313255	Eh
Potential Energy	-1557.74700327	Eh
Kinetic Energy	776.57086000	Eh
Virial Ratio	2.00593028

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	13.20989	-13.91226	-0.70237
y	-0.34287	0.89093	0.54806
z	1.74757	-1.86972	-0.12215
μ [Debye]			2.28567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.17614326	Eh
Dispersion correction	-0.00819039	Eh
Final Single Point Energy	-781.10974741	Eh
Nuclear Repulsion	660.11106469	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF18_orca
B	-1.232623	0.211348	-0.015330
F	-1.289720	-1.165427	0.251312
F	-0.866012	0.393654	-1.380096
F	-2.520971	0.777345	0.146712
O	-0.277554	0.832543	0.876415
H	-0.479851	1.765076	0.986255
H	0.922992	-1.059921	2.189511
H	-0.945572	3.066868	-1.016453
H	2.298569	-0.246495	-1.086880
O	1.091711	-2.888113	-0.237007
H	1.478355	-2.249919	-0.870917
O	2.538555	0.616410	0.475992
H	1.604316	0.877335	0.550957
H	0.179142	-2.589379	-0.165446
H	2.568397	-0.128695	1.101539
O	-1.496839	3.474996	-0.345672
H	-2.158611	2.795522	-0.180975
O	1.744646	-1.558495	2.127377
H	1.593923	-2.139930	1.355102
O	1.931585	-0.765491	-1.833609
H	1.047299	-0.398767	-1.939477

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	1.446807
B1	F2	1.403520
B1	F4	1.416492
B1	F3	1.424860
O5	H6	0.960524
H7	O18	0.963095
H8	O16	0.959380
H9	O20	0.980632
O10	H11	0.979095
O10	H14	0.962884
O12	H13	0.972884
O12	H15	0.973335
O16	H17	0.962680
O18	H19	0.978362
O20	H21	0.963149

Total SCF energy

	Value	Units
Total Energy	-781.17655935	Eh
Nuclear Repulsion	660.73567617	Eh
Electronic Energy	-1441.91223552	Eh
One Electron Energy	-2414.19646205	Eh
Two Electron Energy	972.28422654	Eh
Potential Energy	-1557.74983308	Eh
Kinetic Energy	776.57327374	Eh
Virial Ratio	2.00592769

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	13.17020	-13.87633	-0.70613
y	-0.35900	0.92758	0.56858
z	1.83787	-1.94965	-0.11178
μ [Debye]			2.32181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.17655935	Eh
Dispersion correction	-0.0082056	Eh
Final Single Point Energy	-781.10976411	Eh
Nuclear Repulsion	660.73567617	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF18_orca
B	-1.231029	0.212687	-0.018831
F	-1.289213	-1.164008	0.247360
F	-0.865739	0.395248	-1.383675
F	-2.519845	0.777720	0.143942
O	-0.275605	0.832880	0.873249
H	-0.476567	1.765963	0.982290
H	0.926839	-1.061328	2.192090
H	-0.950085	3.069133	-1.017172
H	2.296411	-0.247400	-1.084179
O	1.089573	-2.885133	-0.233743
H	1.477295	-2.247854	-0.868268
O	2.537842	0.616981	0.477289
H	1.601389	0.871797	0.548100
H	0.176450	-2.586654	-0.164986
H	2.569449	-0.129292	1.100943
O	-1.499169	3.474439	-0.342534
H	-2.158893	2.792820	-0.176483
O	1.747180	-1.561259	2.130536
H	1.596366	-2.141858	1.357201
O	1.931862	-0.765176	-1.833223
H	1.047224	-0.399245	-1.940602

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	1.446818
B1	F2	1.403400
B1	F4	1.416617
B1	F3	1.424628
O5	H6	0.960687
H7	O18	0.962642
H8	O16	0.959637
H9	O20	0.980844
O10	H11	0.979324
O10	H14	0.963126
O12	H13	0.973083
O12	H15	0.973071
O16	H17	0.963023
O18	H19	0.978717
O20	H21	0.963338

Total SCF energy

	Value	Units
Total Energy	-781.17665368	Eh
Nuclear Repulsion	660.80424744	Eh
Electronic Energy	-1441.98090112	Eh
One Electron Energy	-2414.32600978	Eh
Two Electron Energy	972.34510866	Eh
Potential Energy	-1557.74943631	Eh
Kinetic Energy	776.57278263	Eh
Virial Ratio	2.00592845

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	13.16262	-13.87189	-0.70927
y	-0.37184	0.93630	0.56446
z	1.85942	-1.97764	-0.11822
μ [Debye]			2.32357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.17665368	Eh
Dispersion correction	-0.00820882	Eh
Final Single Point Energy	-781.10977635	Eh
Nuclear Repulsion	660.80424744	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF18_orca
B	-1.231014	0.214380	-0.024320
F	-1.292253	-1.161099	0.243558
F	-0.867063	0.394675	-1.389405
F	-2.519840	0.779448	0.138046
O	-0.274144	0.833379	0.866932
H	-0.471622	1.768373	0.971198
H	0.934625	-1.065461	2.198059
H	-0.957715	3.076840	-1.017167
H	2.295155	-0.246815	-1.084140
O	1.089037	-2.880352	-0.228930
H	1.477194	-2.246223	-0.866646
O	2.534125	0.615023	0.478408
H	1.596092	0.864396	0.548932
H	0.175153	-2.581488	-0.161478
H	2.571389	-0.130333	1.102025
O	-1.504192	3.477671	-0.337031
H	-2.159658	2.791694	-0.167266
O	1.754066	-1.564822	2.134278
H	1.598642	-2.149836	1.364323
O	1.934825	-0.766141	-1.834445
H	1.048926	-0.402846	-1.945624

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	1.446752
B1	F2	1.402659
B1	F4	1.416593
B1	F3	1.424227
O5	H6	0.961292
H7	O18	0.961724
H8	O16	0.960150
H9	O20	0.981068
O10	H11	0.979524
O10	H14	0.963874
O12	H13	0.973173
O12	H15	0.972544
O16	H17	0.963857
O18	H19	0.979402
O20	H21	0.963930

Total SCF energy

	Value	Units
Total Energy	-781.17669553	Eh
Nuclear Repulsion	660.69883210	Eh
Electronic Energy	-1441.87552762	Eh
One Electron Energy	-2414.11912867	Eh
Two Electron Energy	972.24360104	Eh
Potential Energy	-1557.74726200	Eh
Kinetic Energy	776.57056648	Eh
Virial Ratio	2.00593137

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	13.17072	-13.87970	-0.70898
y	-0.38887	0.94446	0.55559
z	1.89896	-2.01769	-0.11873
μ [Debye]			2.30932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.17669553	Eh
Dispersion correction	-0.00820461	Eh
Final Single Point Energy	-781.10978083	Eh
Nuclear Repulsion	660.6988321	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF18_orca
B	-1.232398	0.215624	-0.030088
F	-1.295920	-1.158759	0.240054
F	-0.869242	0.394094	-1.395314
F	-2.520373	0.782708	0.132488
O	-0.274057	0.834623	0.859603
H	-0.467484	1.771492	0.957611
H	0.942421	-1.071073	2.205083
H	-0.968049	3.087764	-1.018607
H	2.295668	-0.248619	-1.084669
O	1.086692	-2.878039	-0.224853
H	1.479796	-2.244792	-0.860473
O	2.529469	0.611784	0.479623
H	1.590050	0.856284	0.550587
H	0.174603	-2.573095	-0.156336
H	2.572024	-0.134468	1.101541
O	-1.506937	3.479487	-0.326502
H	-2.162422	2.792447	-0.160448
O	1.760373	-1.572242	2.141428
H	1.607238	-2.150463	1.365374
O	1.938069	-0.768531	-1.836070
H	1.052204	-0.405764	-1.950745

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	1.446764
B1	F2	1.402120
B1	F4	1.416649
B1	F3	1.423930
O5	H6	0.961636
H7	O18	0.961388
H8	O16	0.960654
H9	O20	0.981218
O10	H11	0.979564
O10	H14	0.964153
O12	H13	0.973306
O12	H15	0.972361
O16	H17	0.963981
O18	H19	0.979821
O20	H21	0.964109

Total SCF energy

	Value	Units
Total Energy	-781.17670242	Eh
Nuclear Repulsion	660.48887869	Eh
Electronic Energy	-1441.66558111	Eh
One Electron Energy	-2413.69450888	Eh
Two Electron Energy	972.02892777	Eh
Potential Energy	-1557.74645490	Eh
Kinetic Energy	776.56975248	Eh
Virial Ratio	2.00593244

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	13.19016	-13.89723	-0.70707
y	-0.39276	0.96109	0.56833
z	1.92823	-2.06236	-0.13413
μ [Debye]			2.33089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.17670242	Eh
Dispersion correction	-0.00819974	Eh
Final Single Point Energy	-781.10978435	Eh
Nuclear Repulsion	660.48887869	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF18_orca
B	-1.233150	0.216018	-0.033284
F	-1.296442	-1.158341	0.237724
F	-0.870495	0.394205	-1.398679
F	-2.520642	0.784388	0.130161
O	-0.274435	0.835781	0.855670
H	-0.466073	1.773159	0.950445
H	0.945981	-1.075020	2.212036
H	-0.973511	3.093479	-1.018467
H	2.296808	-0.250055	-1.085289
O	1.086207	-2.875889	-0.221944
H	1.479246	-2.245572	-0.860316
O	2.527185	0.609930	0.478970
H	1.586978	0.852302	0.549994
H	0.174846	-2.569805	-0.153734
H	2.572690	-0.134591	1.102818
O	-1.508301	3.480552	-0.321001
H	-2.163625	2.793262	-0.156986
O	1.764767	-1.575189	2.143729
H	1.609021	-2.151483	1.367106
O	1.939902	-0.769962	-1.836888
H	1.054762	-0.406710	-1.952804

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	1.446886
B1	F2	1.402253
B1	F4	1.416825
B1	F3	1.423929
O5	H6	0.961449
H7	O18	0.961897
H8	O16	0.960357
H9	O20	0.981115
O10	H11	0.979438
O10	H14	0.963804
O12	H13	0.973539
O12	H15	0.972403
O16	H17	0.963700
O18	H19	0.979548
O20	H21	0.963775

Total SCF energy

	Value	Units
Total Energy	-781.17670150	Eh
Nuclear Repulsion	660.39046792	Eh
Electronic Energy	-1441.56716942	Eh
One Electron Energy	-2413.50333156	Eh
Two Electron Energy	971.93616214	Eh
Potential Energy	-1557.74753358	Eh
Kinetic Energy	776.57083208	Eh
Virial Ratio	2.00593104

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	13.19438	-13.90389	-0.70951
y	-0.39645	0.96646	0.57002
z	1.94746	-2.08523	-0.13777
μ [Debye]			2.33970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.1767015	Eh
Dispersion correction	-0.0081958	Eh
Final Single Point Energy	-781.10978831	Eh
Nuclear Repulsion	660.39046792	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF18_orca
B	-1.234466	0.216635	-0.038842
F	-1.296311	-1.158127	0.233477
F	-0.872934	0.393557	-1.404811
F	-2.521927	0.785726	0.125554
O	-0.275564	0.837874	0.849187
H	-0.464620	1.775959	0.938578
H	0.951800	-1.082457	2.224341
H	-0.979952	3.102313	-1.013972
H	2.299406	-0.253536	-1.087626
O	1.085481	-2.874003	-0.218077
H	1.479876	-2.246395	-0.857665
O	2.523016	0.605652	0.476450
H	1.582618	0.848159	0.549320
H	0.176099	-2.563888	-0.148595
H	2.571607	-0.135094	1.104579
O	-1.514378	3.486945	-0.317040
H	-2.163671	2.795426	-0.147516
O	1.772164	-1.580091	2.147627
H	1.611689	-2.153284	1.370229
O	1.942681	-0.772998	-1.839375
H	1.059100	-0.407915	-1.956598

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	1.447075
B1	F2	1.402837
B1	F4	1.417197
B1	F3	1.424036
O5	H6	0.961112
H7	O18	0.962560
H8	O16	0.958784
H9	O20	0.980928
O10	H11	0.979036
O10	H14	0.963314
O12	H13	0.973893
O12	H15	0.972426
O16	H17	0.963597
O18	H19	0.979107
O20	H21	0.963194

Total SCF energy

	Value	Units
Total Energy	-781.17660601	Eh
Nuclear Repulsion	660.06895297	Eh
Electronic Energy	-1441.24555898	Eh
One Electron Energy	-2412.85178563	Eh
Two Electron Energy	971.60622665	Eh
Potential Energy	-1557.75082986	Eh
Kinetic Energy	776.57422385	Eh
Virial Ratio	2.00592652

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	13.20927	-13.91146	-0.70219
y	-0.39727	0.96839	0.57113
z	1.99717	-2.12148	-0.12431
μ [Debye]			2.32225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.17660601	Eh
Dispersion correction	-0.0081873	Eh
Final Single Point Energy	-781.10978273	Eh
Nuclear Repulsion	660.06895297	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF18_orca
B	-1.234377	0.217061	-0.039495
F	-1.296146	-1.157746	0.232851
F	-0.873054	0.393950	-1.405442
F	-2.522013	0.785708	0.124951
O	-0.275489	0.838173	0.848587
H	-0.464390	1.776353	0.937978
H	0.952320	-1.083282	2.225413
H	-0.982118	3.104599	-1.015655
H	2.299253	-0.252914	-1.087706
O	1.085762	-2.873440	-0.217034
H	1.479393	-2.246838	-0.858099
O	2.522905	0.605620	0.476721
H	1.582224	0.847382	0.548719
H	0.176038	-2.563824	-0.147909
H	2.571225	-0.135986	1.103737
O	-1.512781	3.485673	-0.312911
H	-2.165353	2.796212	-0.148427
O	1.772883	-1.580024	2.148419
H	1.612217	-2.154011	1.371532
O	1.943525	-0.773336	-1.839331
H	1.059687	-0.408874	-1.957676

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	1.447044
B1	F2	1.402883
B1	F4	1.417183
B1	F3	1.423958
O5	H6	0.961174
H7	O18	0.962291
H8	O16	0.959515
H9	O20	0.980980
O10	H11	0.979050
O10	H14	0.963451
O12	H13	0.973916
O12	H15	0.972349
O16	H17	0.963463
O18	H19	0.979198
O20	H21	0.963332

Total SCF energy

	Value	Units
Total Energy	-781.17661345	Eh
Nuclear Repulsion	660.07392155	Eh
Electronic Energy	-1441.25053500	Eh
One Electron Energy	-2412.87363058	Eh
Two Electron Energy	971.62309558	Eh
Potential Energy	-1557.74994826	Eh
Kinetic Energy	776.57333481	Eh
Virial Ratio	2.00592768

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	13.20403	-13.91340	-0.70937
y	-0.39902	0.97332	0.57430
z	1.99472	-2.12826	-0.13354
μ [Debye]			2.34460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.17661345	Eh
Dispersion correction	-0.00818614	Eh
Final Single Point Energy	-781.10978567	Eh
Nuclear Repulsion	660.07392155	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF18_orca
B	-1.234377	0.217061	-0.039495
F	-1.296146	-1.157746	0.232851
F	-0.873054	0.393950	-1.405442
F	-2.522013	0.785708	0.124951
O	-0.275489	0.838173	0.848587
H	-0.464390	1.776353	0.937978
H	0.952320	-1.083282	2.225413
H	-0.982118	3.104599	-1.015655
H	2.299253	-0.252914	-1.087706
O	1.085762	-2.873440	-0.217034
H	1.479393	-2.246838	-0.858099
O	2.522905	0.605620	0.476721
H	1.582224	0.847382	0.548719
H	0.176038	-2.563824	-0.147909
H	2.571225	-0.135986	1.103737
O	-1.512781	3.485673	-0.312911
H	-2.165353	2.796212	-0.148427
O	1.772883	-1.580024	2.148419
H	1.612217	-2.154011	1.371532
O	1.943525	-0.773336	-1.839331
H	1.059687	-0.408874	-1.957676

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	1.447044
B1	F2	1.402883
B1	F4	1.417183
B1	F3	1.423958
O5	H6	0.961174
H7	O18	0.962291
H8	O16	0.959515
H9	O20	0.980980
O10	H11	0.979050
O10	H14	0.963451
O12	H13	0.973916
O12	H15	0.972349
O16	H17	0.963463
O18	H19	0.979198
O20	H21	0.963332

Total SCF energy

	Value	Units
Total Energy	-781.17661584	Eh
Nuclear Repulsion	660.07392155	Eh
Electronic Energy	-1441.25053739	Eh
One Electron Energy	-2412.87367146	Eh
Two Electron Energy	971.62313407	Eh
Potential Energy	-1557.75009886	Eh
Kinetic Energy	776.57348302	Eh
Virial Ratio	2.00592749

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	13.20403	-13.91334	-0.70930
y	-0.39902	0.97334	0.57433
z	1.99472	-2.12819	-0.13347
μ [Debye]			2.34449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.17661584	Eh
Dispersion correction	-0.00818614	Eh
Final Single Point Energy	-781.10978806	Eh
Nuclear Repulsion	660.07392155	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

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