/6H2O/6Agua-BF3/basicity/gas CONF42

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF42_orca
B	0.190254	0.332708	-0.518230
F	-0.825587	-0.456374	-1.103749
F	-0.067677	1.663830	-0.776015
F	0.285412	0.064870	0.832420
O	1.494487	-0.072454	-1.142173
H	-2.318486	-0.355897	-0.504348
H	2.419541	-0.271582	-0.513992
H	5.022961	-3.227116	0.550027
H	-3.666210	2.770514	-1.302974
H	-1.415191	-0.181898	2.425313
O	3.459958	-0.496881	0.148878
H	3.446833	-0.069074	1.011162
O	-3.107139	-0.013375	-0.008157
H	-3.182443	0.985166	-0.255814
H	3.694082	-1.460655	0.283085
H	-2.891708	-0.109955	0.995166
O	-3.094334	2.424084	-0.611535
H	-2.190791	2.685916	-0.823873
O	4.095180	-2.976966	0.565664
H	3.604017	-3.710044	0.184089
O	-2.373866	-0.269805	2.382802
H	-2.744773	0.213587	3.126604
H	1.702180	0.355269	-1.981197

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	F3	1.380169
B1	F4	1.380235
B1	O5	1.501494
B1	F2	1.413300
O5	H7	1.135776
O5	H23	0.964388
H6	O13	0.992724
H7	O11	1.254043
H8	O19	0.961040
H9	O17	0.961844
H10	O21	0.963635
O11	H15	1.000843
O11	H12	0.962665
O13	H14	1.031547
O13	H16	1.030726
O17	H18	0.964382
O19	H20	0.961376
O21	H22	0.961499

Total SCF energy

	Value	Units
Total Energy	-782.04819307	Eh
Nuclear Repulsion	657.59399697	Eh
Electronic Energy	-1439.64219004	Eh
One Electron Energy	-2380.73413429	Eh
Two Electron Energy	941.09194425	Eh
Potential Energy	-1559.38716642	Eh
Kinetic Energy	777.33897335	Eh
Virial Ratio	2.00605813

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.83524	-0.87140	0.96384
y	-3.82292	3.47272	-0.35019
z	4.42298	-3.99723	0.42575
μ [Debye]			2.82230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04819307	Eh
Dispersion correction	-0.00750391	Eh
Final Single Point Energy	-781.98390245	Eh
Nuclear Repulsion	657.59399697	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF42_orca
B	0.190251	0.331010	-0.517580
F	-0.824310	-0.459564	-1.103725
F	-0.070335	1.662182	-0.772700
F	0.287168	0.060998	0.832779
O	1.496336	-0.071005	-1.143506
H	-2.318730	-0.355866	-0.505154
H	2.420941	-0.270801	-0.514993
H	5.024036	-3.227234	0.543679
H	-3.668243	2.771782	-1.303027
H	-1.415714	-0.180721	2.429103
O	3.460391	-0.497184	0.149280
H	3.446694	-0.068960	1.011635
O	-3.106299	-0.011568	-0.007725
H	-3.181875	0.986628	-0.257226
H	3.694333	-1.461103	0.283388
H	-2.889489	-0.107322	0.995512
O	-3.095640	2.425073	-0.612352
H	-2.192543	2.687899	-0.825427
O	4.096557	-2.976910	0.565596
H	3.603629	-3.711121	0.190419
O	-2.373904	-0.270001	2.382891
H	-2.748714	0.211685	3.125615
H	1.702160	0.355963	-1.983334

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	F3	1.380221
B1	F4	1.380496
B1	O5	1.503083
B1	F2	1.413473
O5	H7	1.135712
O5	H23	0.964353
H6	O13	0.993097
H7	O11	1.254179
H8	O19	0.960916
H9	O17	0.961828
H10	O21	0.963449
O11	H15	1.000926
O11	H12	0.962922
O13	H14	1.031677
O13	H16	1.030854
O17	H18	0.964398
O19	H20	0.960626
O21	H22	0.961324

Total SCF energy

	Value	Units
Total Energy	-782.04816270	Eh
Nuclear Repulsion	657.49420241	Eh
Electronic Energy	-1439.54236512	Eh
One Electron Energy	-2380.54249537	Eh
Two Electron Energy	941.00013026	Eh
Potential Energy	-1559.38411109	Eh
Kinetic Energy	777.33594839	Eh
Virial Ratio	2.00606200

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.82896	-0.87560	0.95336
y	-3.80156	3.45802	-0.34354
z	4.41353	-3.98945	0.42408
μ [Debye]			2.79223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.0481627	Eh
Dispersion correction	-0.00750168	Eh
Final Single Point Energy	-781.98393865	Eh
Nuclear Repulsion	657.49420241	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF42_orca
B	0.191371	0.325017	-0.514367
F	-0.818388	-0.470520	-1.102164
F	-0.077938	1.655804	-0.761649
F	0.295622	0.048726	0.834588
O	1.502408	-0.065999	-1.147149
H	-2.318463	-0.353239	-0.508140
H	2.425841	-0.268202	-0.518806
H	5.029154	-3.227428	0.519742
H	-3.676864	2.774762	-1.304692
H	-1.419157	-0.177212	2.441739
O	3.462096	-0.498235	0.150213
H	3.446036	-0.069419	1.012505
O	-3.102539	-0.005017	-0.007413
H	-3.177837	0.994033	-0.255690
H	3.695064	-1.462500	0.284089
H	-2.884022	-0.106197	0.995640
O	-3.100688	2.429287	-0.616322
H	-2.199583	2.696692	-0.832150
O	4.102400	-2.976655	0.565512
H	3.600690	-3.715410	0.212732
O	-2.376237	-0.269391	2.382897
H	-2.763697	0.207283	3.122185
H	1.701438	0.357638	-1.990152

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	F3	1.380098
B1	F4	1.380900
B1	O5	1.507357
B1	F2	1.413505
O5	H7	1.135090
O5	H23	0.964228
H6	O13	0.993359
H7	O11	1.254721
H8	O19	0.961174
H9	O17	0.961865
H10	O21	0.963308
O11	H15	1.001001
O11	H12	0.963166
O13	H14	1.032188
O13	H16	1.031553
O17	H18	0.964405
O19	H20	0.960170
O21	H22	0.961192

Total SCF energy

	Value	Units
Total Energy	-782.04800864	Eh
Nuclear Repulsion	657.17687756	Eh
Electronic Energy	-1439.22488621	Eh
One Electron Energy	-2379.93746002	Eh
Two Electron Energy	940.71257381	Eh
Potential Energy	-1559.37313452	Eh
Kinetic Energy	777.32512587	Eh
Virial Ratio	2.00607581

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.79122	-0.88215	0.90908
y	-3.73294	3.40682	-0.32612
z	4.37754	-3.95660	0.42094
μ [Debye]			2.67791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04800864	Eh
Dispersion correction	-0.00749342	Eh
Final Single Point Energy	-781.98399454	Eh
Nuclear Repulsion	657.17687756	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF42_orca
B	0.192620	0.323353	-0.512769
F	-0.815820	-0.473625	-1.100095
F	-0.079387	1.653629	-0.758825
F	0.299352	0.046447	0.835563
O	1.503756	-0.064826	-1.147313
H	-2.317076	-0.353838	-0.506905
H	2.427321	-0.267584	-0.520182
H	5.031656	-3.227875	0.508293
H	-3.680903	2.776033	-1.304282
H	-1.421468	-0.177348	2.445554
O	3.463050	-0.498503	0.149993
H	3.446018	-0.070301	1.012387
O	-3.100625	-0.003232	-0.007881
H	-3.177167	0.994423	-0.261768
H	3.695900	-1.462702	0.283625
H	-2.881789	-0.099217	0.995715
O	-3.103096	2.430547	-0.617250
H	-2.202885	2.700561	-0.833416
O	4.105581	-2.976457	0.565401
H	3.598132	-3.717067	0.223486
O	-2.378288	-0.269677	2.382733
H	-2.768944	0.203713	3.122532
H	1.700773	0.357346	-1.991448

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	F3	1.379915
B1	F4	1.380604
B1	O5	1.507450
B1	F2	1.413180
O5	H7	1.134626
O5	H23	0.964162
H6	O13	0.992924
H7	O11	1.255067
H8	O19	0.961295
H9	O17	0.961891
H10	O21	0.963315
O11	H15	1.000878
O11	H12	0.963001
O13	H14	1.032295
O13	H16	1.031653
O17	H18	0.964373
O19	H20	0.960684
O21	H22	0.961256

Total SCF energy

	Value	Units
Total Energy	-782.04798194	Eh
Nuclear Repulsion	657.12061856	Eh
Electronic Energy	-1439.16860050	Eh
One Electron Energy	-2379.83454772	Eh
Two Electron Energy	940.66594722	Eh
Potential Energy	-1559.37579114	Eh
Kinetic Energy	777.32780920	Eh
Virial Ratio	2.00607231

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.77026	-0.87896	0.89130
y	-3.71494	3.39397	-0.32096
z	4.36131	-3.94349	0.41782
μ [Debye]			2.63171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04798194	Eh
Dispersion correction	-0.00749062	Eh
Final Single Point Energy	-781.98401371	Eh
Nuclear Repulsion	657.12061856	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF42_orca
B	0.195051	0.322789	-0.510549
F	-0.813050	-0.474871	-1.096114
F	-0.078606	1.652339	-0.757474
F	0.303258	0.047360	0.837277
O	1.504176	-0.064587	-1.145705
H	-2.315461	-0.352015	-0.506710
H	2.428428	-0.267892	-0.521130
H	5.034430	-3.229271	0.494867
H	-3.685802	2.775226	-1.305182
H	-1.425181	-0.177103	2.447453
O	3.464947	-0.498848	0.148977
H	3.447146	-0.072158	1.011834
O	-3.099327	-0.001713	-0.009444
H	-3.175993	0.996326	-0.261546
H	3.698345	-1.462709	0.282096
H	-2.882835	-0.099614	0.994585
O	-3.105595	2.432108	-0.618972
H	-2.206579	2.705187	-0.835895
O	4.109754	-2.976736	0.565096
H	3.595209	-3.718315	0.235214
O	-2.381855	-0.269086	2.382147
H	-2.773945	0.201373	3.123083
H	1.700199	0.355992	-1.990761

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	F3	1.379697
B1	F4	1.379929
B1	O5	1.505753
B1	F2	1.412592
O5	H7	1.133873
O5	H23	0.964070
H6	O13	0.992185
H7	O11	1.255689
H8	O19	0.961110
H9	O17	0.961901
H10	O21	0.963302
O11	H15	1.000611
O11	H12	0.962758
O13	H14	1.032238
O13	H16	1.031759
O17	H18	0.964291
O19	H20	0.960998
O21	H22	0.961276

Total SCF energy

	Value	Units
Total Energy	-782.04797455	Eh
Nuclear Repulsion	657.09185106	Eh
Electronic Energy	-1439.13982561	Eh
One Electron Energy	-2379.78202103	Eh
Two Electron Energy	940.64219543	Eh
Potential Energy	-1559.38388782	Eh
Kinetic Energy	777.33591328	Eh
Virial Ratio	2.00606181

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.74156	-0.86779	0.87376
y	-3.71472	3.39077	-0.32395
z	4.34303	-3.92787	0.41517
μ [Debye]			2.59309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04797455	Eh
Dispersion correction	-0.00748744	Eh
Final Single Point Energy	-781.98402983	Eh
Nuclear Repulsion	657.09185106	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF42_orca
B	0.200508	0.320082	-0.504187
F	-0.805813	-0.481313	-1.086243
F	-0.079205	1.648191	-0.751406
F	0.313625	0.046350	0.842748
O	1.507347	-0.062560	-1.142255
H	-2.311187	-0.347967	-0.506447
H	2.432794	-0.267557	-0.523282
H	5.044078	-3.234145	0.450321
H	-3.700520	2.774915	-1.307703
H	-1.435264	-0.175198	2.455462
O	3.471207	-0.500687	0.146714
H	3.452456	-0.076343	1.010567
O	-3.096011	0.003736	-0.012999
H	-3.173645	1.001668	-0.265246
H	3.704237	-1.464186	0.279393
H	-2.884264	-0.095200	0.992219
O	-3.114034	2.436860	-0.624279
H	-2.218410	2.718849	-0.843381
O	4.123354	-2.977994	0.564612
H	3.587570	-3.722854	0.273500
O	-2.391313	-0.267648	2.380822
H	-2.790438	0.192983	3.124426
H	1.699649	0.353743	-1.990213

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	F3	1.379576
B1	F4	1.379115
B1	O5	1.503787
B1	F2	1.411986
O5	H7	1.132079
O5	H23	0.964013
H6	O13	0.991531
H7	O11	1.257595
H8	O19	0.962501
H9	O17	0.961933
H10	O21	0.963404
O11	H15	1.000119
O11	H12	0.962633
O13	H14	1.032242
O13	H16	1.032031
O17	H18	0.964192
O19	H20	0.962615
O21	H22	0.961472

Total SCF energy

	Value	Units
Total Energy	-782.04786596	Eh
Nuclear Repulsion	656.75218965	Eh
Electronic Energy	-1438.80005561	Eh
One Electron Energy	-2379.12812997	Eh
Two Electron Energy	940.32807436	Eh
Potential Energy	-1559.38516401	Eh
Kinetic Energy	777.33729805	Eh
Virial Ratio	2.00605988

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.66876	-0.84777	0.82099
y	-3.69452	3.37051	-0.32401
z	4.28598	-3.88191	0.40408
μ [Debye]			2.46737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04786596	Eh
Dispersion correction	-0.00747558	Eh
Final Single Point Energy	-781.98405093	Eh
Nuclear Repulsion	656.75218965	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF42_orca
B	0.199758	0.321019	-0.504572
F	-0.807419	-0.479845	-1.086736
F	-0.078426	1.649379	-0.752887
F	0.311468	0.047883	0.842846
O	1.506609	-0.063358	-1.141602
H	-2.311357	-0.348036	-0.506123
H	2.431969	-0.268314	-0.522120
H	5.042634	-3.234730	0.456721
H	-3.699390	2.774539	-1.307994
H	-1.434704	-0.174969	2.453622
O	3.471359	-0.500906	0.146570
H	3.453938	-0.076140	1.010343
O	-3.097049	0.002909	-0.012775
H	-3.174743	1.000734	-0.265107
H	3.704816	-1.464386	0.279264
H	-2.885505	-0.095455	0.992362
O	-3.113765	2.436272	-0.624012
H	-2.217811	2.717411	-0.842725
O	4.122424	-2.978666	0.564034
H	3.590845	-3.722144	0.266811
O	-2.390870	-0.267433	2.381153
H	-2.788232	0.194179	3.124960
H	1.700171	0.353789	-1.988889

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	F3	1.379705
B1	F4	1.379354
B1	O5	1.503799
B1	F2	1.412340
O5	H7	1.132279
O5	H23	0.964040
H6	O13	0.991900
H7	O11	1.257608
H8	O19	0.961182
H9	O17	0.961880
H10	O21	0.963356
O11	H15	1.000202
O11	H12	0.962722
O13	H14	1.032164
O13	H16	1.031856
O17	H18	0.964162
O19	H20	0.961081
O21	H22	0.961369

Total SCF energy

	Value	Units
Total Energy	-782.04787454	Eh
Nuclear Repulsion	656.74288976	Eh
Electronic Energy	-1438.79076430	Eh
One Electron Energy	-2379.10188060	Eh
Two Electron Energy	940.31111630	Eh
Potential Energy	-1559.38932450	Eh
Kinetic Energy	777.34144997	Eh
Virial Ratio	2.00605451

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.68168	-0.85000	0.83169
y	-3.70328	3.37843	-0.32485
z	4.29074	-3.88656	0.40418
μ [Debye]			2.49121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04787454	Eh
Dispersion correction	-0.00747617	Eh
Final Single Point Energy	-781.98405579	Eh
Nuclear Repulsion	656.74288976	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF42_orca
B	0.199717	0.321511	-0.501999
F	-0.808036	-0.480025	-1.083991
F	-0.078271	1.649811	-0.751583
F	0.310410	0.048903	0.845909
O	1.506949	-0.063762	-1.138661
H	-2.309852	-0.345488	-0.506135
H	2.432045	-0.270065	-0.519818
H	5.046164	-3.239267	0.443824
H	-3.704027	2.774207	-1.310686
H	-1.438127	-0.172510	2.454447
O	3.474489	-0.502432	0.145890
H	3.460838	-0.077339	1.009724
O	-3.097696	0.004083	-0.013985
H	-3.176335	1.001731	-0.266073
H	3.709791	-1.465552	0.277737
H	-2.888258	-0.094428	0.991235
O	-3.117765	2.437502	-0.626562
H	-2.222611	2.720867	-0.845409
O	4.129077	-2.980268	0.561094
H	3.593285	-3.724601	0.276455
O	-2.394021	-0.266276	2.381427
H	-2.792442	0.193184	3.125787
H	1.701396	0.353924	-1.985484

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	F3	1.379837
B1	F4	1.379646
B1	O5	1.504204
B1	F2	1.413061
O5	H7	1.131959
O5	H23	0.964044
H6	O13	0.992527
H7	O11	1.258511
H8	O19	0.960146
H9	O17	0.961821
H10	O21	0.963254
O11	H15	1.000175
O11	H12	0.962860
O13	H14	1.032005
O13	H16	1.031521
O17	H18	0.964101
O19	H20	0.960273
O21	H22	0.961205

Total SCF energy

	Value	Units
Total Energy	-782.04782175	Eh
Nuclear Repulsion	656.49050410	Eh
Electronic Energy	-1438.53832584	Eh
One Electron Energy	-2378.59721847	Eh
Two Electron Energy	940.05889262	Eh
Potential Energy	-1559.38795752	Eh
Kinetic Energy	777.34013578	Eh
Virial Ratio	2.00605615

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.68209	-0.85337	0.82873
y	-3.70792	3.38262	-0.32530
z	4.27247	-3.87117	0.40130
μ [Debye]			2.48220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04782175	Eh
Dispersion correction	-0.0074711	Eh
Final Single Point Energy	-781.98406252	Eh
Nuclear Repulsion	656.4905041	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF42_orca
B	0.198271	0.322183	-0.499393
F	-0.809771	-0.479390	-1.082608
F	-0.078438	1.650409	-0.749786
F	0.307297	0.049143	0.848781
O	1.506958	-0.064427	-1.135433
H	-2.308550	-0.343417	-0.506404
H	2.431734	-0.270218	-0.516286
H	5.051995	-3.242849	0.429532
H	-3.707240	2.774478	-1.313862
H	-1.440274	-0.169957	2.455261
O	3.476161	-0.505069	0.146459
H	3.468841	-0.077961	1.009457
O	-3.098414	0.004597	-0.015003
H	-3.178860	1.001694	-0.267968
H	3.711265	-1.468245	0.278130
H	-2.890108	-0.092957	0.990077
O	-3.121473	2.438066	-0.629157
H	-2.226530	2.722356	-0.847640
O	4.136149	-2.982276	0.558356
H	3.596592	-3.727542	0.284185
O	-2.396007	-0.264718	2.381989
H	-2.795353	0.194805	3.125678
H	1.702481	0.354991	-1.981221

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	F3	1.379655
B1	F4	1.379859
B1	O5	1.505548
B1	F2	1.413792
O5	H7	1.131770
O5	H23	0.964105
H6	O13	0.993214
H7	O11	1.259053
H8	O19	0.960868
H9	O17	0.961830
H10	O21	0.963210
O11	H15	1.000160
O11	H12	0.962933
O13	H14	1.031826
O13	H16	1.031064
O17	H18	0.964095
O19	H20	0.960059
O21	H22	0.961099

Total SCF energy

	Value	Units
Total Energy	-782.04779266	Eh
Nuclear Repulsion	656.26511195	Eh
Electronic Energy	-1438.31290461	Eh
One Electron Energy	-2378.14744695	Eh
Two Electron Energy	939.83454234	Eh
Potential Energy	-1559.38276307	Eh
Kinetic Energy	777.33497042	Eh
Virial Ratio	2.00606279

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.69516	-0.86432	0.83084
y	-3.70900	3.38869	-0.32031
z	4.25344	-3.85772	0.39572
μ [Debye]			2.47677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04779266	Eh
Dispersion correction	-0.00746736	Eh
Final Single Point Energy	-781.98406441	Eh
Nuclear Repulsion	656.26511195	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF42_orca
B	0.198271	0.322183	-0.499393
F	-0.809771	-0.479390	-1.082608
F	-0.078438	1.650409	-0.749786
F	0.307297	0.049143	0.848781
O	1.506958	-0.064427	-1.135433
H	-2.308550	-0.343417	-0.506404
H	2.431734	-0.270218	-0.516286
H	5.051995	-3.242849	0.429532
H	-3.707240	2.774478	-1.313862
H	-1.440274	-0.169957	2.455261
O	3.476161	-0.505069	0.146459
H	3.468841	-0.077961	1.009457
O	-3.098414	0.004597	-0.015003
H	-3.178860	1.001694	-0.267968
H	3.711265	-1.468245	0.278130
H	-2.890108	-0.092957	0.990077
O	-3.121473	2.438066	-0.629157
H	-2.226530	2.722356	-0.847640
O	4.136149	-2.982276	0.558356
H	3.596592	-3.727542	0.284185
O	-2.396007	-0.264718	2.381989
H	-2.795353	0.194805	3.125678
H	1.702481	0.354991	-1.981221

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	F3	1.379655
B1	F4	1.379859
B1	O5	1.505548
B1	F2	1.413792
O5	H7	1.131770
O5	H23	0.964105
H6	O13	0.993214
H7	O11	1.259053
H8	O19	0.960868
H9	O17	0.961830
H10	O21	0.963210
O11	H15	1.000160
O11	H12	0.962933
O13	H14	1.031826
O13	H16	1.031064
O17	H18	0.964095
O19	H20	0.960059
O21	H22	0.961099

Total SCF energy

	Value	Units
Total Energy	-782.04778878	Eh
Nuclear Repulsion	656.26511195	Eh
Electronic Energy	-1438.31290073	Eh
One Electron Energy	-2378.14717915	Eh
Two Electron Energy	939.83427842	Eh
Potential Energy	-1559.38251743	Eh
Kinetic Energy	777.33472866	Eh
Virial Ratio	2.00606310

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.69516	-0.86432	0.83084
y	-3.70900	3.38869	-0.32031
z	4.25344	-3.85771	0.39573
μ [Debye]			2.47678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04778878	Eh
Dispersion correction	-0.00746736	Eh
Final Single Point Energy	-781.98406053	Eh
Nuclear Repulsion	656.26511195	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/gas CONF42_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498430
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