/6H2O/6Agua-BF3/basicity/gas CONF39

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF39_orca
B	-0.044287	-0.767528	0.136846
F	-1.095364	-1.565262	-0.276954
F	-0.008470	0.431410	-0.608601
F	-0.129082	-0.482075	1.480773
O	1.250650	-1.481016	-0.158134
H	-1.311433	1.454344	-0.297924
H	1.998347	-1.082273	-0.904169
H	5.806156	0.351159	-1.084468
H	-1.179252	1.190939	2.804747
H	-3.279425	-0.925516	-0.383342
O	2.863777	-0.669782	-1.725992
H	2.500149	-0.063902	-2.380842
O	-2.165707	1.781002	0.072711
H	-2.034495	1.888022	1.097385
H	3.667798	-0.236852	-1.316925
H	-2.873437	1.050305	-0.119523
O	-1.714995	1.941402	2.523792
H	-2.399992	2.079246	3.184640
O	4.939165	0.496366	-0.697146
H	5.066826	0.563625	0.252566
O	-3.771050	-0.097097	-0.331072
H	-4.396096	-0.083271	-1.062351
H	1.179559	-2.441440	-0.190083

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	F4	1.376522
B1	O5	1.507627
B1	F3	1.412242
B1	F2	1.382886
O5	H23	0.963581
O5	H7	1.128988
H6	O13	0.986843
H7	O11	1.262739
H8	O19	0.960613
H9	O17	0.963925
H10	O21	0.964731
O11	H15	1.000607
O11	H12	0.963403
O13	H14	1.038570
O13	H16	1.035255
O17	H18	0.961739
O19	H20	0.960611
O21	H22	0.962103

Total SCF energy

	Value	Units
Total Energy	-782.04816114	Eh
Nuclear Repulsion	659.80015009	Eh
Electronic Energy	-1441.84831123	Eh
One Electron Energy	-2385.16648386	Eh
Two Electron Energy	943.31817263	Eh
Potential Energy	-1559.37977316	Eh
Kinetic Energy	777.33161201	Eh
Virial Ratio	2.00606762

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.70761	-2.91086	0.79675
y	5.80200	-5.46533	0.33667
z	-1.39772	1.21367	-0.18405
μ [Debye]			2.24778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04816114	Eh
Dispersion correction	-0.00753783	Eh
Final Single Point Energy	-781.9835738	Eh
Nuclear Repulsion	659.80015009	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF39_orca
B	-0.044035	-0.766463	0.138860
F	-1.097458	-1.560077	-0.274989
F	-0.005413	0.435205	-0.605158
F	-0.125767	-0.481234	1.482608
O	1.249668	-1.481898	-0.158669
H	-1.310916	1.455659	-0.297828
H	1.997005	-1.082666	-0.904895
H	5.807641	0.343872	-1.084392
H	-1.180779	1.190260	2.805801
H	-3.278263	-0.926626	-0.387123
O	2.862647	-0.667759	-1.726040
H	2.498292	-0.062039	-2.380002
O	-2.166340	1.779725	0.072593
H	-2.035828	1.885998	1.097317
H	3.667857	-0.236326	-1.317925
H	-2.872830	1.048021	-0.120948
O	-1.716219	1.940526	2.523782
H	-2.401072	2.079340	3.184298
O	4.940934	0.496546	-0.698918
H	5.068855	0.567032	0.250362
O	-3.770282	-0.098420	-0.332272
H	-4.396555	-0.083715	-1.062226
H	1.178184	-2.443145	-0.188265

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	F4	1.376116
B1	O5	1.507991
B1	F3	1.413881
B1	F2	1.382315
O5	H23	0.964356
O5	H7	1.129049
H6	O13	0.986905
H7	O11	1.263235
H8	O19	0.960771
H9	O17	0.963914
H10	O21	0.964892
O11	H15	1.000528
O11	H12	0.962973
O13	H14	1.038454
O13	H16	1.035363
O17	H18	0.961548
O19	H20	0.960450
O21	H22	0.961908

Total SCF energy

	Value	Units
Total Energy	-782.04819235	Eh
Nuclear Repulsion	659.81872545	Eh
Electronic Energy	-1441.86691780	Eh
One Electron Energy	-2385.20732806	Eh
Two Electron Energy	943.34041026	Eh
Potential Energy	-1559.37738077	Eh
Kinetic Energy	777.32918842	Eh
Virial Ratio	2.00607079

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.69765	-2.90694	0.79072
y	5.77622	-5.45411	0.32210
z	-1.41590	1.23038	-0.18552
μ [Debye]			2.22085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04819235	Eh
Dispersion correction	-0.00753811	Eh
Final Single Point Energy	-781.98359926	Eh
Nuclear Repulsion	659.81872545	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF39_orca
B	-0.042250	-0.761940	0.147442
F	-1.103393	-1.543426	-0.264806
F	0.003468	0.446373	-0.593768
F	-0.113089	-0.478848	1.491099
O	1.246116	-1.484148	-0.161283
H	-1.309848	1.456985	-0.297282
H	1.993303	-1.082842	-0.905975
H	5.814422	0.317991	-1.086805
H	-1.186347	1.187550	2.809150
H	-3.275017	-0.929662	-0.399994
O	2.858521	-0.661294	-1.725864
H	2.491321	-0.054790	-2.376717
O	-2.168159	1.775464	0.071769
H	-2.038471	1.883151	1.096043
H	3.664785	-0.232503	-1.318322
H	-2.872587	1.041068	-0.122333
O	-1.721933	1.936525	2.524077
H	-2.407201	2.077165	3.183431
O	4.948795	0.493166	-0.707059
H	5.077561	0.579501	0.240866
O	-3.768206	-0.102362	-0.338805
H	-4.397062	-0.084814	-1.066192
H	1.174578	-2.446484	-0.182637

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	F4	1.374981
B1	O5	1.508901
B1	F3	1.418275
B1	F2	1.380831
O5	H23	0.965228
O5	H7	1.128672
H6	O13	0.987079
H7	O11	1.264327
H8	O19	0.961355
H9	O17	0.963889
H10	O21	0.965093
O11	H15	1.000007
O11	H12	0.962441
O13	H14	1.038052
O13	H16	1.035969
O17	H18	0.961311
O19	H20	0.960519
O21	H22	0.961696

Total SCF energy

	Value	Units
Total Energy	-782.04824284	Eh
Nuclear Repulsion	659.87630832	Eh
Electronic Energy	-1441.92455116	Eh
One Electron Energy	-2385.32986622	Eh
Two Electron Energy	943.40531506	Eh
Potential Energy	-1559.37084293	Eh
Kinetic Energy	777.32260010	Eh
Virial Ratio	2.00607938

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.65949	-2.88833	0.77116
y	5.70210	-5.41293	0.28917
z	-1.48798	1.29808	-0.18990
μ [Debye]			2.14833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04824284	Eh
Dispersion correction	-0.00753906	Eh
Final Single Point Energy	-781.983622	Eh
Nuclear Repulsion	659.87630832	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF39_orca
B	-0.041018	-0.760346	0.150761
F	-1.104429	-1.540436	-0.258516
F	0.004129	0.447574	-0.591018
F	-0.107938	-0.477636	1.494574
O	1.245517	-1.483758	-0.162050
H	-1.308713	1.456919	-0.295542
H	1.992745	-1.082154	-0.906058
H	5.816540	0.309182	-1.087570
H	-1.187634	1.187149	2.810301
H	-3.275626	-0.929333	-0.402845
O	2.857066	-0.659309	-1.726274
H	2.489497	-0.050797	-2.375282
O	-2.168315	1.774358	0.071584
H	-2.041830	1.879057	1.096384
H	3.665210	-0.232935	-1.320035
H	-2.872049	1.040172	-0.126781
O	-1.724156	1.935148	2.524505
H	-2.409291	2.075997	3.184043
O	4.951443	0.490539	-0.709903
H	5.079766	0.584630	0.237447
O	-3.768673	-0.102074	-0.341650
H	-4.397778	-0.084303	-1.068905
H	1.174856	-2.445815	-0.181129

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	F4	1.374859
B1	O5	1.508757
B1	F3	1.418219
B1	F2	1.380902
O5	H23	0.964837
O5	H7	1.128354
H6	O13	0.987150
H7	O11	1.264359
H8	O19	0.961205
H9	O17	0.963866
H10	O21	0.964986
O11	H15	0.999961
O11	H12	0.962603
O13	H14	1.037871
O13	H16	1.036156
O17	H18	0.961373
O19	H20	0.960621
O21	H22	0.961763

Total SCF energy

	Value	Units
Total Energy	-782.04825444	Eh
Nuclear Repulsion	659.88687613	Eh
Electronic Energy	-1441.93513056	Eh
One Electron Energy	-2385.35154154	Eh
Two Electron Energy	943.41641098	Eh
Potential Energy	-1559.37171130	Eh
Kinetic Energy	777.32345686	Eh
Virial Ratio	2.00607829

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.64741	-2.87931	0.76811
y	5.68782	-5.40285	0.28497
z	-1.51865	1.32474	-0.19392
μ [Debye]			2.13995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04825444	Eh
Dispersion correction	-0.00753869	Eh
Final Single Point Energy	-781.98362905	Eh
Nuclear Repulsion	659.88687613	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF39_orca
B	-0.036579	-0.755920	0.161609
F	-1.106515	-1.534575	-0.235683
F	0.003977	0.448791	-0.583394
F	-0.090703	-0.472508	1.505767
O	1.244677	-1.481686	-0.163945
H	-1.308496	1.452767	-0.292436
H	1.991226	-1.080065	-0.907299
H	5.823536	0.281766	-1.091180
H	-1.193023	1.184090	2.812967
H	-3.277833	-0.927922	-0.412241
O	2.853329	-0.653265	-1.727713
H	2.485147	-0.038286	-2.371009
O	-2.169321	1.771882	0.070764
H	-2.046685	1.876165	1.095591
H	3.665618	-0.232956	-1.323784
H	-2.874213	1.039061	-0.130908
O	-1.732415	1.929598	2.526202
H	-2.418226	2.069143	3.185546
O	4.960289	0.481584	-0.719475
H	5.087097	0.599439	0.225807
O	-3.770625	-0.100762	-0.352149
H	-4.398197	-0.081491	-1.080923
H	1.177306	-2.443016	-0.176090

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	F4	1.374777
B1	O5	1.508091
B1	F3	1.417040
B1	F2	1.381632
O5	H23	0.963764
O5	H7	1.127479
H6	O13	0.987304
H7	O11	1.264302
H8	O19	0.960878
H9	O17	0.963826
H10	O21	0.964701
O11	H15	0.999816
O11	H12	0.963113
O13	H14	1.037393
O13	H16	1.036615
O17	H18	0.961532
O19	H20	0.961004
O21	H22	0.961941

Total SCF energy

	Value	Units
Total Energy	-782.04826536	Eh
Nuclear Repulsion	659.84616716	Eh
Electronic Energy	-1441.89443252	Eh
One Electron Energy	-2385.27173572	Eh
Two Electron Energy	943.37730320	Eh
Potential Energy	-1559.37450738	Eh
Kinetic Energy	777.32624202	Eh
Virial Ratio	2.00607470

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.60804	-2.84731	0.76073
y	5.65714	-5.37556	0.28158
z	-1.61953	1.41081	-0.20872
μ [Debye]			2.12898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04826536	Eh
Dispersion correction	-0.00753609	Eh
Final Single Point Energy	-781.98364062	Eh
Nuclear Repulsion	659.84616716	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF39_orca
B	-0.027385	-0.748295	0.183557
F	-1.108164	-1.527941	-0.187773
F	0.001129	0.450445	-0.568209
F	-0.054957	-0.460293	1.527939
O	1.245127	-1.476307	-0.165870
H	-1.309247	1.445810	-0.285015
H	1.990296	-1.073058	-0.908205
H	5.839832	0.222195	-1.098861
H	-1.203604	1.178590	2.817704
H	-3.286581	-0.924401	-0.427828
O	2.847455	-0.641017	-1.731129
H	2.478020	-0.014117	-2.362671
O	-2.172697	1.768392	0.070088
H	-2.059476	1.868991	1.095414
H	3.666082	-0.230943	-1.330154
H	-2.879432	1.039221	-0.141349
O	-1.750966	1.918144	2.530483
H	-2.437880	2.051837	3.189883
O	4.979694	0.463550	-0.741680
H	5.102043	0.628529	0.198440
O	-3.776798	-0.095377	-0.374965
H	-4.398150	-0.074376	-1.109067
H	1.185204	-2.437751	-0.164831

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	F4	1.375161
B1	O5	1.507112
B1	F3	1.415254
B1	F2	1.383408
O5	H23	0.963310
O5	H7	1.126476
H6	O13	0.987777
H7	O11	1.264352
H8	O19	0.962116
H9	O17	0.963868
H10	O21	0.964566
O11	H15	0.999546
O11	H12	0.963499
O13	H14	1.036452
O13	H16	1.037242
O17	H18	0.961526
O19	H20	0.962296
O21	H22	0.961990

Total SCF energy

	Value	Units
Total Energy	-782.04815650	Eh
Nuclear Repulsion	659.48288960	Eh
Electronic Energy	-1441.53104610	Eh
One Electron Energy	-2384.55624360	Eh
Two Electron Energy	943.02519749	Eh
Potential Energy	-1559.37047589	Eh
Kinetic Energy	777.32231938	Eh
Virial Ratio	2.00607964

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.52560	-2.78012	0.74548
y	5.60064	-5.32951	0.27113
z	-1.82449	1.58618	-0.23831
μ [Debye]			2.10530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.0481565	Eh
Dispersion correction	-0.00752665	Eh
Final Single Point Energy	-781.98361775	Eh
Nuclear Repulsion	659.4828896	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF39_orca
B	-0.028846	-0.750333	0.179212
F	-1.105514	-1.532576	-0.196908
F	-0.000028	0.448925	-0.571793
F	-0.062888	-0.461555	1.523185
O	1.246625	-1.476108	-0.163470
H	-1.310357	1.446765	-0.286130
H	1.991896	-1.072904	-0.906568
H	5.836396	0.237044	-1.098598
H	-1.201352	1.180171	2.816095
H	-3.287814	-0.924744	-0.422248
O	2.849515	-0.643885	-1.730493
H	2.480688	-0.019743	-2.364564
O	-2.172729	1.770077	0.070649
H	-2.057543	1.871726	1.095834
H	3.667511	-0.231933	-1.329864
H	-2.879572	1.040969	-0.138588
O	-1.748565	1.920296	2.530103
H	-2.435462	2.052786	3.189683
O	4.976133	0.466653	-0.738008
H	5.100207	0.617679	0.202184
O	-3.777082	-0.094909	-0.371315
H	-4.397353	-0.074804	-1.106270
H	1.185684	-2.437773	-0.166250

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	F4	1.375069
B1	O5	1.506986
B1	F3	1.415295
B1	F2	1.382962
O5	H23	0.963598
O5	H7	1.127030
H6	O13	0.987678
H7	O11	1.264286
H8	O19	0.960624
H9	O17	0.963856
H10	O21	0.964678
O11	H15	0.999663
O11	H12	0.963137
O13	H14	1.036631
O13	H16	1.036825
O17	H18	0.961471
O19	H20	0.960294
O21	H22	0.961925

Total SCF energy

	Value	Units
Total Energy	-782.04815454	Eh
Nuclear Repulsion	659.49548291	Eh
Electronic Energy	-1441.54363745	Eh
One Electron Energy	-2384.57471615	Eh
Two Electron Energy	943.03107870	Eh
Potential Energy	-1559.37749095	Eh
Kinetic Energy	777.32933641	Eh
Virial Ratio	2.00607055

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.54305	-2.79152	0.75154
y	5.61761	-5.34382	0.27380
z	-1.78445	1.55002	-0.23443
μ [Debye]			2.11860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04815454	Eh
Dispersion correction	-0.00752686	Eh
Final Single Point Energy	-781.98363427	Eh
Nuclear Repulsion	659.49548291	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF39_orca
B	-0.029605	-0.751425	0.177110
F	-1.102890	-1.534824	-0.203354
F	0.000092	0.449333	-0.573203
F	-0.068523	-0.461293	1.520507
O	1.248464	-1.475482	-0.160446
H	-1.311499	1.448011	-0.286318
H	1.992695	-1.072649	-0.905602
H	5.836605	0.239231	-1.098520
H	-1.200298	1.181202	2.815142
H	-3.290246	-0.925541	-0.418856
O	2.850792	-0.645105	-1.729791
H	2.482176	-0.023245	-2.365752
O	-2.173441	1.771145	0.071559
H	-2.057108	1.873601	1.096687
H	3.668798	-0.232370	-1.329739
H	-2.879931	1.041948	-0.136441
O	-1.748558	1.921059	2.530483
H	-2.435844	2.050886	3.190093
O	4.975822	0.467504	-0.738173
H	5.100112	0.616442	0.202246
O	-3.777931	-0.094581	-0.369704
H	-4.396419	-0.074581	-1.106076
H	1.186312	-2.437451	-0.166017

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	F4	1.374921
B1	O5	1.507204
B1	F3	1.416217
B1	F2	1.382175
O5	H23	0.963991
O5	H7	1.127569
H6	O13	0.987641
H7	O11	1.264283
H8	O19	0.960680
H9	O17	0.963851
H10	O21	0.964752
O11	H15	0.999763
O11	H12	0.962826
O13	H14	1.036783
O13	H16	1.036398
O17	H18	0.961406
O19	H20	0.960218
O21	H22	0.961858

Total SCF energy

	Value	Units
Total Energy	-782.04814352	Eh
Nuclear Repulsion	659.43399188	Eh
Electronic Energy	-1441.48213540	Eh
One Electron Energy	-2384.45398604	Eh
Two Electron Energy	942.97185063	Eh
Potential Energy	-1559.37751350	Eh
Kinetic Energy	777.32936998	Eh
Virial Ratio	2.00607049

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.55061	-2.79745	0.75316
y	5.62031	-5.34882	0.27149
z	-1.76166	1.53073	-0.23092
μ [Debye]			2.11792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04814352	Eh
Dispersion correction	-0.00752586	Eh
Final Single Point Energy	-781.98364192	Eh
Nuclear Repulsion	659.43399188	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF39_orca
B	-0.028377	-0.750844	0.179865
F	-1.096943	-1.537837	-0.202594
F	-0.000699	0.451004	-0.571369
F	-0.070738	-0.457335	1.522396
O	1.253516	-1.470963	-0.152896
H	-1.313826	1.448770	-0.283644
H	1.995538	-1.067916	-0.901303
H	5.842853	0.224602	-1.101974
H	-1.201941	1.181880	2.814798
H	-3.298998	-0.926050	-0.418079
O	2.851513	-0.644336	-1.729163
H	2.482508	-0.023151	-2.365243
O	-2.176046	1.772124	0.073542
H	-2.061343	1.873933	1.099088
H	3.672586	-0.233729	-1.332585
H	-2.882066	1.044044	-0.136243
O	-1.755194	1.919138	2.532931
H	-2.444016	2.040834	3.192480
O	4.982431	0.462366	-0.746695
H	5.106016	0.622091	0.192116
O	-3.782466	-0.092341	-0.373552
H	-4.395583	-0.071187	-1.114367
H	1.190992	-2.433303	-0.161848

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	F4	1.374893
B1	O5	1.507498
B1	F3	1.417589
B1	F2	1.381110
O5	H23	0.964411
O5	H7	1.128342
H6	O13	0.987706
H7	O11	1.263909
H8	O19	0.960771
H9	O17	0.963892
H10	O21	0.964777
O11	H15	1.000017
O11	H12	0.962618
O13	H14	1.036951
O13	H16	1.035652
O17	H18	0.961400
O19	H20	0.960287
O21	H22	0.961856

Total SCF energy

	Value	Units
Total Energy	-782.04807058	Eh
Nuclear Repulsion	659.15333262	Eh
Electronic Energy	-1441.20140319	Eh
One Electron Energy	-2383.89760030	Eh
Two Electron Energy	942.69619711	Eh
Potential Energy	-1559.37438616	Eh
Kinetic Energy	777.32631559	Eh
Virial Ratio	2.00607435

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.54228	-2.78930	0.75297
y	5.60941	-5.34236	0.26705
z	-1.78056	1.54589	-0.23467
μ [Debye]			2.11650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04807058	Eh
Dispersion correction	-0.00752065	Eh
Final Single Point Energy	-781.98364281	Eh
Nuclear Repulsion	659.15333262	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF39_orca
B	-0.028377	-0.750844	0.179865
F	-1.096943	-1.537837	-0.202594
F	-0.000699	0.451004	-0.571369
F	-0.070738	-0.457335	1.522396
O	1.253516	-1.470963	-0.152896
H	-1.313826	1.448770	-0.283644
H	1.995538	-1.067916	-0.901303
H	5.842853	0.224602	-1.101974
H	-1.201941	1.181880	2.814798
H	-3.298998	-0.926050	-0.418079
O	2.851513	-0.644336	-1.729163
H	2.482508	-0.023151	-2.365243
O	-2.176046	1.772124	0.073542
H	-2.061343	1.873933	1.099088
H	3.672586	-0.233729	-1.332585
H	-2.882066	1.044044	-0.136243
O	-1.755194	1.919138	2.532931
H	-2.444016	2.040834	3.192480
O	4.982431	0.462366	-0.746695
H	5.106016	0.622091	0.192116
O	-3.782466	-0.092341	-0.373552
H	-4.395583	-0.071187	-1.114367
H	1.190992	-2.433303	-0.161848

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	F4	1.374893
B1	O5	1.507498
B1	F3	1.417589
B1	F2	1.381110
O5	H23	0.964411
O5	H7	1.128342
H6	O13	0.987706
H7	O11	1.263909
H8	O19	0.960771
H9	O17	0.963892
H10	O21	0.964777
O11	H15	1.000017
O11	H12	0.962618
O13	H14	1.036951
O13	H16	1.035652
O17	H18	0.961400
O19	H20	0.960287
O21	H22	0.961856

Total SCF energy

	Value	Units
Total Energy	-782.04808861	Eh
Nuclear Repulsion	659.15333262	Eh
Electronic Energy	-1441.20142123	Eh
One Electron Energy	-2383.89869571	Eh
Two Electron Energy	942.69727449	Eh
Potential Energy	-1559.37553978	Eh
Kinetic Energy	777.32745117	Eh
Virial Ratio	2.00607291

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.54228	-2.78940	0.75287
y	5.60941	-5.34244	0.26697
z	-1.78056	1.54587	-0.23468
μ [Debye]			2.11622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04808861	Eh
Dispersion correction	-0.00752065	Eh
Final Single Point Energy	-781.98366084	Eh
Nuclear Repulsion	659.15333262	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/gas CONF39_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498422
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H13BF3O6
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 )

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