/6H2O/6Agua-BF3/basicity/gas CONF4

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF4_orca
B	0.306447	-0.258815	-0.664843
F	0.395600	-0.985006	0.502904
F	-0.996509	-0.386792	-1.204678
F	0.628493	1.068014	-0.458849
O	1.257677	-0.787830	-1.707210
H	-2.174295	0.441296	-0.525807
H	2.360832	-0.885424	-1.429183
H	2.604520	-1.531096	1.773388
H	-0.431600	2.775717	0.364959
H	-4.734973	-0.113400	2.082989
O	3.552292	-1.017869	-1.072531
H	4.099752	-0.243742	-1.240178
O	-2.769066	1.059827	-0.025222
H	-2.220847	1.909425	0.225649
H	3.611103	-1.248772	-0.096120
H	-3.165641	0.605010	0.796642
O	-1.345680	3.016562	0.559579
H	-1.513775	3.869074	0.145965
O	3.507404	-1.560043	1.445151
H	3.912670	-2.351346	1.807098
O	-3.781908	-0.001806	2.032622
H	-3.380387	-0.737244	2.503123
H	0.937243	-1.541500	-2.217592

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	1.380805
B1	F2	1.378018
B1	O5	1.507058
B1	F3	1.416155
O5	H7	1.141829
O5	H23	0.964980
H6	O13	0.993438
H7	O11	1.250727
H8	O19	0.961133
H9	O17	0.965104
H10	O21	0.960897
O11	H12	0.962855
O11	H15	1.005064
O13	H16	1.019603
O13	H14	1.041776
O17	H18	0.962346
O19	H20	0.959899
O21	H22	0.960968

Total SCF energy

	Value	Units
Total Energy	-782.04863648	Eh
Nuclear Repulsion	659.42091189	Eh
Electronic Energy	-1441.46954837	Eh
One Electron Energy	-2384.44889803	Eh
Two Electron Energy	942.97934965	Eh
Potential Energy	-1559.38514801	Eh
Kinetic Energy	777.33651153	Eh
Virial Ratio	2.00606189

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.85842	0.23239	-0.62604
y	1.19265	-1.51577	-0.32312
z	5.78992	-4.71072	1.07920
μ [Debye]			3.27585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04863648	Eh
Dispersion correction	-0.00746847	Eh
Final Single Point Energy	-781.98488707	Eh
Nuclear Repulsion	659.42091189	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF4_orca
B	0.306508	-0.259461	-0.664537
F	0.395259	-0.985191	0.503300
F	-0.996695	-0.387034	-1.203856
F	0.628293	1.067419	-0.458737
O	1.257211	-0.788428	-1.706963
H	-2.175282	0.443199	-0.527647
H	2.360599	-0.886513	-1.429877
H	2.604509	-1.529672	1.773125
H	-0.431499	2.774212	0.365164
H	-4.736180	-0.113219	2.082068
O	3.552076	-1.017405	-1.072707
H	4.099598	-0.243115	-1.241000
O	-2.769410	1.060470	-0.025096
H	-2.221460	1.911033	0.223095
H	3.610914	-1.247860	-0.096095
H	-3.160838	0.605237	0.799207
O	-1.345500	3.016128	0.559992
H	-1.512259	3.869159	0.147350
O	3.508221	-1.559038	1.445156
H	3.913228	-2.351496	1.806832
O	-3.782490	-0.002901	2.031873
H	-3.382230	-0.738704	2.502823
H	0.936798	-1.542602	-2.215600

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	1.380764
B1	F2	1.377826
B1	O5	1.506750
B1	F3	1.416149
O5	H7	1.141868
O5	H23	0.964445
H6	O13	0.993262
H7	O11	1.250728
H8	O19	0.961832
H9	O17	0.965339
H10	O21	0.961361
O11	H12	0.963134
O11	H15	1.005158
O13	H16	1.019769
O13	H14	1.041780
O17	H18	0.962156
O19	H20	0.960640
O21	H22	0.960941

Total SCF energy

	Value	Units
Total Energy	-782.04866470	Eh
Nuclear Repulsion	659.43340551	Eh
Electronic Energy	-1441.48207021	Eh
One Electron Energy	-2384.47532241	Eh
Two Electron Energy	942.99325220	Eh
Potential Energy	-1559.38370214	Eh
Kinetic Energy	777.33503743	Eh
Virial Ratio	2.00606383

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.85552	0.23236	-0.62316
y	1.19688	-1.51827	-0.32139
z	5.78582	-4.70810	1.07772
μ [Debye]			3.26807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.0486647	Eh
Dispersion correction	-0.00746873	Eh
Final Single Point Energy	-781.98489902	Eh
Nuclear Repulsion	659.43340551	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF4_orca
B	0.306332	-0.260028	-0.664081
F	0.394773	-0.985407	0.503771
F	-0.996888	-0.387341	-1.203360
F	0.627893	1.066966	-0.458529
O	1.256632	-0.788951	-1.706280
H	-2.175478	0.445273	-0.527978
H	2.360333	-0.885888	-1.429723
H	2.604952	-1.527578	1.772644
H	-0.430320	2.772065	0.364543
H	-4.736712	-0.112849	2.082272
O	3.551817	-1.017114	-1.073209
H	4.099808	-0.243158	-1.242422
O	-2.769881	1.062034	-0.025548
H	-2.221070	1.910772	0.227296
H	3.610972	-1.247031	-0.096373
H	-3.164215	0.604644	0.796401
O	-1.343879	3.015538	0.560330
H	-1.509736	3.868702	0.147839
O	3.509184	-1.557556	1.444820
H	3.913616	-2.351045	1.806159
O	-3.782704	-0.003295	2.030797
H	-3.382791	-0.739852	2.500849
H	0.936744	-1.544701	-2.212335

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	1.380785
B1	F2	1.377634
B1	O5	1.506323
B1	F3	1.416126
O5	H7	1.141944
O5	H23	0.964146
H6	O13	0.993048
H7	O11	1.250583
H8	O19	0.962290
H9	O17	0.965506
H10	O21	0.961656
O11	H12	0.963294
O11	H15	1.005271
O13	H16	1.019953
O13	H14	1.041864
O17	H18	0.962053
O19	H20	0.961122
O21	H22	0.960935

Total SCF energy

	Value	Units
Total Energy	-782.04869582	Eh
Nuclear Repulsion	659.46635602	Eh
Electronic Energy	-1441.51505184	Eh
One Electron Energy	-2384.54096243	Eh
Two Electron Energy	943.02591058	Eh
Potential Energy	-1559.38278198	Eh
Kinetic Energy	777.33408616	Eh
Virial Ratio	2.00606510

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.85392	0.23054	-0.62338
y	1.19774	-1.52215	-0.32442
z	5.78384	-4.70430	1.07954
μ [Debye]			3.27414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04869582	Eh
Dispersion correction	-0.00746957	Eh
Final Single Point Energy	-781.98490088	Eh
Nuclear Repulsion	659.46635602	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF4_orca
B	0.305911	-0.260539	-0.663655
F	0.394371	-0.985781	0.504260
F	-0.997254	-0.387792	-1.203094
F	0.627831	1.066504	-0.458334
O	1.256071	-0.789688	-1.705580
H	-2.176328	0.445609	-0.527879
H	2.360120	-0.885210	-1.429308
H	2.605850	-1.525717	1.772280
H	-0.429667	2.769688	0.365205
H	-4.737129	-0.112237	2.081261
O	3.551652	-1.016778	-1.073723
H	4.099806	-0.243247	-1.243841
O	-2.770517	1.062804	-0.025877
H	-2.221254	1.911799	0.225835
H	3.611365	-1.246130	-0.096727
H	-3.164286	0.605745	0.796530
O	-1.342740	3.014436	0.561494
H	-1.507258	3.868416	0.149999
O	3.509804	-1.556115	1.444267
H	3.913644	-2.349825	1.805256
O	-3.783152	-0.003392	2.030089
H	-3.384078	-0.741149	2.499036
H	0.936645	-1.547239	-2.209588

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	1.380881
B1	F2	1.377616
B1	O5	1.506124
B1	F3	1.416131
O5	H7	1.142092
O5	H23	0.964334
H6	O13	0.992973
H7	O11	1.250400
H8	O19	0.962107
H9	O17	0.965470
H10	O21	0.961529
O11	H12	0.963205
O11	H15	1.005330
O13	H16	1.019956
O13	H14	1.042037
O17	H18	0.962121
O19	H20	0.960924
O21	H22	0.960967

Total SCF energy

	Value	Units
Total Energy	-782.04870245	Eh
Nuclear Repulsion	659.49047829	Eh
Electronic Energy	-1441.53918075	Eh
One Electron Energy	-2384.58674472	Eh
Two Electron Energy	943.04756398	Eh
Potential Energy	-1559.38308679	Eh
Kinetic Energy	777.33438434	Eh
Virial Ratio	2.00606472

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.85061	0.22879	-0.62183
y	1.20135	-1.52528	-0.32393
z	5.78072	-4.70157	1.07915
μ [Debye]			3.27108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04870245	Eh
Dispersion correction	-0.00747038	Eh
Final Single Point Energy	-781.98489664	Eh
Nuclear Repulsion	659.49047829	Eh

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Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF4_orca
B	0.305734	-0.261551	-0.663115
F	0.393709	-0.987356	0.504641
F	-0.997501	-0.387706	-1.202603
F	0.628835	1.065238	-0.457127
O	1.255658	-0.790943	-1.705241
H	-2.177043	0.446432	-0.528220
H	2.360093	-0.887032	-1.429889
H	2.606437	-1.524865	1.771660
H	-0.428339	2.768958	0.367267
H	-4.738145	-0.113189	2.079922
O	3.551734	-1.016087	-1.074267
H	4.098647	-0.241762	-1.244013
O	-2.770771	1.063882	-0.025945
H	-2.220558	1.912284	0.226232
H	3.611608	-1.245821	-0.097357
H	-3.164762	0.606499	0.796041
O	-1.341414	3.013914	0.562792
H	-1.505747	3.867439	0.150130
O	3.510024	-1.554488	1.443570
H	3.914505	-2.347220	1.805016
O	-3.784499	-0.003716	2.028401
H	-3.384613	-0.739980	2.499028
H	0.935838	-1.548806	-2.208991

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	1.381012
B1	F2	1.377747
B1	O5	1.506200
B1	F3	1.416116
O5	H7	1.142291
O5	H23	0.964575
H6	O13	0.992994
H7	O11	1.250252
H8	O19	0.961764
H9	O17	0.965370
H10	O21	0.961291
O11	H12	0.963072
O11	H15	1.005344
O13	H16	1.019848
O13	H14	1.042168
O17	H18	0.962185
O19	H20	0.960558
O21	H22	0.960980

Total SCF energy

	Value	Units
Total Energy	-782.04872171	Eh
Nuclear Repulsion	659.49089256	Eh
Electronic Energy	-1441.53961426	Eh
One Electron Energy	-2384.58798861	Eh
Two Electron Energy	943.04837435	Eh
Potential Energy	-1559.38460065	Eh
Kinetic Energy	777.33587895	Eh
Virial Ratio	2.00606281

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84983	0.22876	-0.62107
y	1.20895	-1.53136	-0.32241
z	5.77610	-4.69642	1.07969
μ [Debye]			3.27033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04872171	Eh
Dispersion correction	-0.00747051	Eh
Final Single Point Energy	-781.98493431	Eh
Nuclear Repulsion	659.49089256	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF4_orca
B	0.305377	-0.262280	-0.662619
F	0.393577	-0.987594	0.505486
F	-0.997952	-0.388786	-1.201681
F	0.628140	1.064695	-0.457049
O	1.255238	-0.791709	-1.704809
H	-2.177514	0.447065	-0.528483
H	2.359920	-0.886719	-1.429681
H	2.606987	-1.522967	1.771472
H	-0.427097	2.767897	0.367461
H	-4.739097	-0.112607	2.079125
O	3.551576	-1.015919	-1.074717
H	4.098882	-0.242083	-1.245706
O	-2.770867	1.064646	-0.025955
H	-2.219905	1.912383	0.227031
H	3.611738	-1.244373	-0.097507
H	-3.165161	0.606946	0.795699
O	-1.340005	3.013107	0.563622
H	-1.504289	3.866889	0.151535
O	3.510639	-1.553165	1.443314
H	3.914540	-2.346494	1.804365
O	-3.785315	-0.003620	2.027749
H	-3.385836	-0.740964	2.497000
H	0.935877	-1.550258	-2.207697

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	1.381049
B1	F2	1.377799
B1	O5	1.506217
B1	F3	1.416071
O5	H7	1.142386
O5	H23	0.964513
H6	O13	0.992980
H7	O11	1.250094
H8	O19	0.961866
H9	O17	0.965406
H10	O21	0.961362
O11	H12	0.963122
O11	H15	1.005361
O13	H16	1.019839
O13	H14	1.042218
O17	H18	0.962158
O19	H20	0.960658
O21	H22	0.960966

Total SCF energy

	Value	Units
Total Energy	-782.04866848	Eh
Nuclear Repulsion	659.50637663	Eh
Electronic Energy	-1441.55504511	Eh
One Electron Energy	-2384.61783326	Eh
Two Electron Energy	943.06278815	Eh
Potential Energy	-1559.38305659	Eh
Kinetic Energy	777.33438811	Eh
Virial Ratio	2.00606467

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84640	0.22630	-0.62010
y	1.21434	-1.53588	-0.32154
z	5.77013	-4.69285	1.07728
μ [Debye]			3.26346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04866848	Eh
Dispersion correction	-0.00747107	Eh
Final Single Point Energy	-781.98487235	Eh
Nuclear Repulsion	659.50637663	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF4_orca
B	0.304779	-0.263744	-0.661918
F	0.392737	-0.989224	0.506127
F	-0.998426	-0.389624	-1.201103
F	0.628287	1.063078	-0.456259
O	1.254471	-0.793333	-1.704182
H	-2.177862	0.447293	-0.527934
H	2.359677	-0.886329	-1.429552
H	2.607759	-1.520152	1.770748
H	-0.425561	2.765194	0.369802
H	-4.741021	-0.112357	2.077071
O	3.551353	-1.015441	-1.076000
H	4.098222	-0.241232	-1.247139
O	-2.770996	1.065636	-0.026285
H	-2.219237	1.912976	0.226806
H	3.611965	-1.243979	-0.098763
H	-3.165958	0.608380	0.795346
O	-1.338328	3.011905	0.565168
H	-1.500636	3.866321	0.153693
O	3.511551	-1.550513	1.442319
H	3.915884	-2.343563	1.804105
O	-3.787059	-0.003370	2.026354
H	-3.387820	-0.741025	2.495275
H	0.935718	-1.552880	-2.205677

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	1.381090
B1	F2	1.377820
B1	O5	1.506218
B1	F3	1.415948
O5	H7	1.142607
O5	H23	0.964371
H6	O13	0.992879
H7	O11	1.249704
H8	O19	0.962095
H9	O17	0.965494
H10	O21	0.961506
O11	H12	0.963200
O11	H15	1.005433
O13	H16	1.019880
O13	H14	1.042343
O17	H18	0.962124
O19	H20	0.960886
O21	H22	0.960944

Total SCF energy

	Value	Units
Total Energy	-782.04870783	Eh
Nuclear Repulsion	659.52626356	Eh
Electronic Energy	-1441.57497140	Eh
One Electron Energy	-2384.65762579	Eh
Two Electron Energy	943.08265439	Eh
Potential Energy	-1559.38274365	Eh
Kinetic Energy	777.33403582	Eh
Virial Ratio	2.00606518

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84138	0.22392	-0.61746
y	1.22615	-1.54526	-0.31911
z	5.76616	-4.68693	1.07923
μ [Debye]			3.26284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04870783	Eh
Dispersion correction	-0.00747193	Eh
Final Single Point Energy	-781.98490336	Eh
Nuclear Repulsion	659.52626356	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF4_orca
B	0.304706	-0.264573	-0.661588
F	0.392665	-0.990111	0.506423
F	-0.998583	-0.390062	-1.200589
F	0.628817	1.062121	-0.455931
O	1.254093	-0.794500	-1.703940
H	-2.178012	0.447756	-0.528178
H	2.359577	-0.887552	-1.429883
H	2.608165	-1.518999	1.770558
H	-0.424687	2.764210	0.370104
H	-4.742036	-0.111862	2.076119
O	3.551265	-1.014945	-1.076125
H	4.097565	-0.240677	-1.248637
O	-2.770812	1.066221	-0.026306
H	-2.218531	1.913103	0.227411
H	3.612285	-1.241846	-0.098501
H	-3.166368	0.608719	0.794893
O	-1.337097	3.011341	0.566459
H	-1.499392	3.865887	0.155185
O	3.511943	-1.549047	1.442336
H	3.916090	-2.342447	1.803313
O	-3.788085	-0.003399	2.025354
H	-3.389150	-0.741052	2.494554
H	0.935113	-1.554310	-2.205000

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	1.381108
B1	F2	1.377821
B1	O5	1.506206
B1	F3	1.415921
O5	H7	1.142743
O5	H23	0.964428
H6	O13	0.992868
H7	O11	1.249598
H8	O19	0.962002
H9	O17	0.965464
H10	O21	0.961438
O11	H12	0.963169
O11	H15	1.005463
O13	H16	1.019873
O13	H14	1.042399
O17	H18	0.962151
O19	H20	0.960793
O21	H22	0.960953

Total SCF energy

	Value	Units
Total Energy	-782.04871388	Eh
Nuclear Repulsion	659.53620745	Eh
Electronic Energy	-1441.58492133	Eh
One Electron Energy	-2384.67713799	Eh
Two Electron Energy	943.09221666	Eh
Potential Energy	-1559.38311587	Eh
Kinetic Energy	777.33440199	Eh
Virial Ratio	2.00606472

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84255	0.22393	-0.61861
y	1.23290	-1.55068	-0.31778
z	5.76166	-4.68491	1.07676
μ [Debye]			3.25813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04871388	Eh
Dispersion correction	-0.00747218	Eh
Final Single Point Energy	-781.98491117	Eh
Nuclear Repulsion	659.53620745	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF4_orca
B	0.304425	-0.265712	-0.661237
F	0.392746	-0.990849	0.507007
F	-0.999079	-0.391264	-1.199606
F	0.628668	1.061043	-0.455966
O	1.253473	-0.795890	-1.703747
H	-2.178339	0.448209	-0.528461
H	2.359374	-0.887977	-1.430318
H	2.609052	-1.516642	1.770356
H	-0.423183	2.762758	0.371953
H	-4.743505	-0.111245	2.074485
O	3.551076	-1.014257	-1.076903
H	4.096853	-0.239734	-1.249615
O	-2.770607	1.066935	-0.026238
H	-2.217554	1.913131	0.228287
H	3.612526	-1.241233	-0.099302
H	-3.166955	0.609245	0.794457
O	-1.335455	3.010505	0.567989
H	-1.497003	3.865230	0.156718
O	3.512495	-1.547202	1.441662
H	3.916619	-2.340207	1.803138
O	-3.789594	-0.002982	2.024404
H	-3.391125	-0.741399	2.492824
H	0.934660	-1.556544	-2.203820

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	1.381140
B1	F2	1.377831
B1	O5	1.506190
B1	F3	1.415884
O5	H7	1.142918
O5	H23	0.964525
H6	O13	0.992890
H7	O11	1.249401
H8	O19	0.961864
H9	O17	0.965427
H10	O21	0.961340
O11	H12	0.963114
O11	H15	1.005484
O13	H16	1.019859
O13	H14	1.042448
O17	H18	0.962183
O19	H20	0.960645
O21	H22	0.960965

Total SCF energy

	Value	Units
Total Energy	-782.04871944	Eh
Nuclear Repulsion	659.55403576	Eh
Electronic Energy	-1441.60275521	Eh
One Electron Energy	-2384.71260192	Eh
Two Electron Energy	943.10984671	Eh
Potential Energy	-1559.38375685	Eh
Kinetic Energy	777.33503740	Eh
Virial Ratio	2.00606390

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84048	0.22288	-0.61761
y	1.24125	-1.55816	-0.31691
z	5.75773	-4.68167	1.07606
μ [Debye]			3.25488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04871944	Eh
Dispersion correction	-0.00747262	Eh
Final Single Point Energy	-781.98491614	Eh
Nuclear Repulsion	659.55403576	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF4_orca
B	0.304425	-0.265712	-0.661237
F	0.392746	-0.990849	0.507007
F	-0.999079	-0.391264	-1.199606
F	0.628668	1.061043	-0.455966
O	1.253473	-0.795890	-1.703747
H	-2.178339	0.448209	-0.528461
H	2.359374	-0.887977	-1.430318
H	2.609052	-1.516642	1.770356
H	-0.423183	2.762758	0.371953
H	-4.743505	-0.111245	2.074485
O	3.551076	-1.014257	-1.076903
H	4.096853	-0.239734	-1.249615
O	-2.770607	1.066935	-0.026238
H	-2.217554	1.913131	0.228287
H	3.612526	-1.241233	-0.099302
H	-3.166955	0.609245	0.794457
O	-1.335455	3.010505	0.567989
H	-1.497003	3.865230	0.156718
O	3.512495	-1.547202	1.441662
H	3.916619	-2.340207	1.803138
O	-3.789594	-0.002982	2.024404
H	-3.391125	-0.741399	2.492824
H	0.934660	-1.556544	-2.203820

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	1.381140
B1	F2	1.377831
B1	O5	1.506190
B1	F3	1.415884
O5	H7	1.142918
O5	H23	0.964525
H6	O13	0.992890
H7	O11	1.249401
H8	O19	0.961864
H9	O17	0.965427
H10	O21	0.961340
O11	H12	0.963114
O11	H15	1.005484
O13	H16	1.019859
O13	H14	1.042448
O17	H18	0.962183
O19	H20	0.960645
O21	H22	0.960965

Total SCF energy

	Value	Units
Total Energy	-782.04870584	Eh
Nuclear Repulsion	659.55403576	Eh
Electronic Energy	-1441.60274160	Eh
One Electron Energy	-2384.71250796	Eh
Two Electron Energy	943.10976636	Eh
Potential Energy	-1559.38346034	Eh
Kinetic Energy	777.33475450	Eh
Virial Ratio	2.00606425

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84048	0.22294	-0.61755
y	1.24125	-1.55816	-0.31692
z	5.75773	-4.68154	1.07618
μ [Debye]			3.25506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04870584	Eh
Dispersion correction	-0.00747262	Eh
Final Single Point Energy	-781.98490254	Eh
Nuclear Repulsion	659.55403576	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/gas CONF4_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498424
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