/6H2O/6Agua-BF3/basicity/water CONF36

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF36_orca
B	0.069399	-0.639730	-0.263200
F	-0.910336	-1.475012	0.298726
F	-0.561725	0.143442	-1.294654
F	0.605227	0.231830	0.700409
O	1.162602	-1.449811	-0.800559
H	-2.048407	0.906252	-0.785662
H	2.388712	-0.876254	-0.996714
H	5.680073	-1.559002	0.316320
H	-1.364923	3.524007	1.070662
H	-4.256724	-0.188386	1.745261
O	3.360241	-0.435360	-1.122602
H	3.252457	0.524526	-1.033300
O	-2.793537	1.335711	-0.310932
H	-2.354363	1.924782	0.434897
H	3.982900	-0.748689	-0.355845
H	-3.350902	0.591083	0.153836
O	-1.670988	2.692542	1.463405
H	-0.859572	2.199333	1.662699
O	4.887231	-1.196902	0.728085
H	4.472923	-1.948196	1.171857
O	-4.124547	-0.459796	0.828653
H	-3.544318	-1.229128	0.887687
H	0.907388	-2.009209	-1.542818

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	1.440685
B1	F4	1.405443
B1	O5	1.462901
B1	F2	1.404755
O5	H23	0.963851
H6	O13	0.982355
H7	O11	1.074292
H8	O19	0.963984
H9	O17	0.969153
H10	O21	0.965041
O11	H15	1.036241
O11	H12	0.970038
O13	H14	1.046967
O13	H16	1.039777
O17	H18	0.970242
O19	H20	0.965933
O21	H22	0.965413

Solvation input


CPCM Dielectric	-0.14657200Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16075612	Eh
Nuclear Repulsion	649.28547992	Eh
Electronic Energy	-1431.44623604	Eh
One Electron Energy	-2364.35265169	Eh
Two Electron Energy	932.90641564	Eh
Potential Energy	-1559.30884360	Eh
Kinetic Energy	777.14808748	Eh
Virial Ratio	2.00645008

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.47136	-1.03031	2.44105
y	3.48730	-3.05711	0.43019
z	2.70493	-2.09058	0.61435
μ [Debye]			6.49089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16075612	Eh
Dispersion correction	-0.00744607	Eh
Final Single Point Energy	-782.09987017	Eh
CPCM Dielectric	-0.146572	Eh
Nuclear Repulsion	649.28547992	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF36_orca
B	0.056985	-0.652722	-0.257837
F	-0.916150	-1.478419	0.313417
F	-0.575156	0.108781	-1.293060
F	0.577589	0.227183	0.693886
O	1.162813	-1.439802	-0.798419
H	-2.041722	0.907683	-0.785075
H	2.390024	-0.867726	-0.997866
H	5.682788	-1.564608	0.317022
H	-1.365082	3.525688	1.075989
H	-4.257123	-0.190629	1.740271
O	3.363475	-0.429216	-1.124916
H	3.261142	0.531041	-1.038354
O	-2.786726	1.340682	-0.312144
H	-2.347370	1.928830	0.432320
H	3.985984	-0.744496	-0.358302
H	-3.343777	0.594336	0.151460
O	-1.671233	2.697272	1.466426
H	-0.862331	2.209978	1.671862
O	4.887524	-1.200396	0.723865
H	4.472770	-1.949871	1.168263
O	-4.118569	-0.459328	0.823453
H	-3.540123	-1.229929	0.882535
H	0.913092	-2.006316	-1.538663

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	1.432193
B1	F4	1.396796
B1	O5	1.461020
B1	F2	1.398248
O5	H23	0.965018
H6	O13	0.982946
H7	O11	1.075193
H8	O19	0.964685
H9	O17	0.965631
H10	O21	0.965376
O11	H15	1.036637
O11	H12	0.969566
O13	H14	1.045552
O13	H16	1.040321
O17	H18	0.966427
O19	H20	0.964999
O21	H22	0.965358

Solvation input


CPCM Dielectric	-0.14630562Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16147491	Eh
Nuclear Repulsion	650.08317413	Eh
Electronic Energy	-1432.24464904	Eh
One Electron Energy	-2365.95320022	Eh
Two Electron Energy	933.70855118	Eh
Potential Energy	-1559.36141174	Eh
Kinetic Energy	777.19993683	Eh
Virial Ratio	2.00638386

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.60045	-1.12144	2.47901
y	3.59525	-3.14314	0.45211
z	2.67925	-2.05848	0.62077
μ [Debye]			6.59656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16147491	Eh
Dispersion correction	-0.00744451	Eh
Final Single Point Energy	-782.10033949	Eh
CPCM Dielectric	-0.14630562	Eh
Nuclear Repulsion	650.08317413	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF36_orca
B	0.043070	-0.659259	-0.255189
F	-0.913519	-1.489475	0.325597
F	-0.598808	0.074245	-1.297586
F	0.549304	0.230207	0.686975
O	1.162437	-1.430176	-0.791381
H	-2.038104	0.905918	-0.783274
H	2.387674	-0.853984	-0.992442
H	5.685332	-1.572079	0.315784
H	-1.364826	3.532946	1.081571
H	-4.255427	-0.196302	1.732357
O	3.365116	-0.425603	-1.126756
H	3.275479	0.536258	-1.044506
O	-2.781012	1.345776	-0.312633
H	-2.341112	1.931310	0.431792
H	3.988875	-0.746329	-0.362887
H	-3.339890	0.599811	0.149612
O	-1.672200	2.705538	1.470294
H	-0.864642	2.223069	1.686510
O	4.888769	-1.204910	0.717930
H	4.472842	-1.952261	1.164251
O	-4.111155	-0.460949	0.815217
H	-3.530676	-1.229985	0.872824
H	0.921313	-2.005762	-1.528105

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	1.427104
B1	F4	1.391077
B1	O5	1.461095
B1	F2	1.393425
O5	H23	0.965506
H6	O13	0.983306
H7	O11	1.075613
H8	O19	0.964908
H9	O17	0.964463
H10	O21	0.965401
O11	H15	1.037032
O11	H12	0.969524
O13	H14	1.044285
O13	H16	1.040422
O17	H18	0.965233
O19	H20	0.964744
O21	H22	0.965241

Solvation input


CPCM Dielectric	-0.14616500Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16179110	Eh
Nuclear Repulsion	650.49167499	Eh
Electronic Energy	-1432.65346609	Eh
One Electron Energy	-2366.78092571	Eh
Two Electron Energy	934.12745962	Eh
Potential Energy	-1559.39870661	Eh
Kinetic Energy	777.23691551	Eh
Virial Ratio	2.00633639

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.74217	-1.21871	2.52346
y	3.69267	-3.20991	0.48275
z	2.68059	-2.04457	0.63602
μ [Debye]			6.72757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.1617911	Eh
Dispersion correction	-0.00744116	Eh
Final Single Point Energy	-782.10047929	Eh
CPCM Dielectric	-0.146165	Eh
Nuclear Repulsion	650.49167499	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF36_orca
B	0.033853	-0.661881	-0.254787
F	-0.910749	-1.501003	0.331458
F	-0.618147	0.055429	-1.301287
F	0.530768	0.238972	0.680039
O	1.163053	-1.424117	-0.786382
H	-2.036750	0.905273	-0.782356
H	2.389078	-0.851503	-0.989882
H	5.686598	-1.579254	0.313545
H	-1.365927	3.540400	1.084645
H	-4.252387	-0.202313	1.727710
O	3.366738	-0.423900	-1.126376
H	3.281246	0.538507	-1.048086
O	-2.778040	1.348926	-0.312281
H	-2.338298	1.933988	0.431395
H	3.991985	-0.744596	-0.363479
H	-3.336874	0.602539	0.149323
O	-1.674640	2.713268	1.473305
H	-0.867667	2.233530	1.698500
O	4.890605	-1.209665	0.714470
H	4.472430	-1.955765	1.160936
O	-4.105292	-0.462946	0.809968
H	-3.521081	-1.229340	0.865091
H	0.928348	-2.006548	-1.519643

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	1.426464
B1	F4	1.390094
B1	O5	1.462426
B1	F2	1.392868
O5	H23	0.965393
H6	O13	0.983519
H7	O11	1.075776
H8	O19	0.964853
H9	O17	0.964628
H10	O21	0.965307
O11	H15	1.037204
O11	H12	0.969363
O13	H14	1.043420
O13	H16	1.040417
O17	H18	0.965436
O19	H20	0.964815
O21	H22	0.965246

Solvation input


CPCM Dielectric	-0.14607132Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16185140	Eh
Nuclear Repulsion	650.42906281	Eh
Electronic Energy	-1432.59091421	Eh
One Electron Energy	-2366.66278800	Eh
Two Electron Energy	934.07187379	Eh
Potential Energy	-1559.40346003	Eh
Kinetic Energy	777.24160863	Eh
Virial Ratio	2.00633039

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.84153	-1.28397	2.55756
y	3.73802	-3.24620	0.49182
z	2.69269	-2.04807	0.64462
μ [Debye]			6.81967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.1618514	Eh
Dispersion correction	-0.00743784	Eh
Final Single Point Energy	-782.10052208	Eh
CPCM Dielectric	-0.14607132	Eh
Nuclear Repulsion	650.42906281	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF36_orca
B	0.022357	-0.665469	-0.255291
F	-0.909321	-1.519054	0.332933
F	-0.640913	0.038484	-1.304750
F	0.507504	0.248921	0.673199
O	1.163298	-1.417346	-0.780757
H	-2.034898	0.903045	-0.779473
H	2.386760	-0.842073	-0.982698
H	5.688171	-1.589164	0.309831
H	-1.369304	3.552360	1.085734
H	-4.246398	-0.213057	1.723332
O	3.368040	-0.424305	-1.125651
H	3.294751	0.539557	-1.052085
O	-2.774658	1.352286	-0.311238
H	-2.336369	1.938352	0.430747
H	3.994835	-0.749975	-0.365858
H	-3.334488	0.606600	0.150523
O	-1.680227	2.726473	1.476250
H	-0.874366	2.249841	1.713452
O	4.893792	-1.215547	0.709993
H	4.472752	-1.959090	1.158348
O	-4.095987	-0.467195	0.804381
H	-3.504207	-1.228235	0.855266
H	0.937740	-2.007409	-1.510492

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	1.427179
B1	F4	1.390529
B1	O5	1.463960
B1	F2	1.393786
O5	H23	0.965176
H6	O13	0.984026
H7	O11	1.076047
H8	O19	0.964758
H9	O17	0.965021
H10	O21	0.965236
O11	H15	1.037409
O11	H12	0.969440
O13	H14	1.042167
O13	H16	1.040519
O17	H18	0.965844
O19	H20	0.964963
O21	H22	0.965388

Solvation input


CPCM Dielectric	-0.14598665Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16188658	Eh
Nuclear Repulsion	650.18568812	Eh
Electronic Energy	-1432.34757470	Eh
One Electron Energy	-2366.18146378	Eh
Two Electron Energy	933.83388909	Eh
Potential Energy	-1559.39768745	Eh
Kinetic Energy	777.23580087	Eh
Virial Ratio	2.00633796

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.96975	-1.36209	2.60766
y	3.79352	-3.29400	0.49952
z	2.71754	-2.05913	0.65841
μ [Debye]			6.95307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16188658	Eh
Dispersion correction	-0.00743333	Eh
Final Single Point Energy	-782.10054973	Eh
CPCM Dielectric	-0.14598665	Eh
Nuclear Repulsion	650.18568812	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF36_orca
B	0.021230	-0.666498	-0.255336
F	-0.911638	-1.524115	0.326888
F	-0.640747	0.043464	-1.302350
F	0.505101	0.245073	0.677176
O	1.162560	-1.416868	-0.781130
H	-2.033137	0.903161	-0.777778
H	2.387188	-0.844699	-0.982065
H	5.687959	-1.592540	0.307632
H	-1.373353	3.558036	1.082714
H	-4.242009	-0.217356	1.724339
O	3.368000	-0.425407	-1.124349
H	3.294317	0.538283	-1.052773
O	-2.774163	1.352147	-0.310752
H	-2.338435	1.940189	0.430635
H	3.995497	-0.749311	-0.364450
H	-3.333188	0.605865	0.151244
O	-1.684520	2.733227	1.475667
H	-0.878889	2.257459	1.715245
O	4.895137	-1.217589	0.709539
H	4.473046	-1.960430	1.158109
O	-4.092151	-0.469352	0.804764
H	-3.497012	-1.227971	0.853634
H	0.938079	-2.006763	-1.510895

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	1.427760
B1	F4	1.390925
B1	O5	1.463608
B1	F2	1.394537
O5	H23	0.964844
H6	O13	0.984287
H7	O11	1.076124
H8	O19	0.964720
H9	O17	0.965167
H10	O21	0.965183
O11	H15	1.037359
O11	H12	0.969149
O13	H14	1.041781
O13	H16	1.040618
O17	H18	0.965813
O19	H20	0.964981
O21	H22	0.965444

Solvation input


CPCM Dielectric	-0.14602217Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16186190	Eh
Nuclear Repulsion	650.08446269	Eh
Electronic Energy	-1432.24632458	Eh
One Electron Energy	-2365.97341074	Eh
Two Electron Energy	933.72708616	Eh
Potential Energy	-1559.39496624	Eh
Kinetic Energy	777.23310434	Eh
Virial Ratio	2.00634141

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.98375	-1.36825	2.61549
y	3.80361	-3.30433	0.49927
z	2.71547	-2.06031	0.65516
μ [Debye]			6.96996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.1618619	Eh
Dispersion correction	-0.00743191	Eh
Final Single Point Energy	-782.10053594	Eh
CPCM Dielectric	-0.14602217	Eh
Nuclear Repulsion	650.08446269	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF36_orca
B	0.020172	-0.668917	-0.255379
F	-0.913349	-1.527639	0.326179
F	-0.643043	0.043470	-1.301737
F	0.504821	0.242973	0.676820
O	1.160804	-1.416744	-0.782636
H	-2.028312	0.906564	-0.776202
H	2.385164	-0.844453	-0.982490
H	5.689366	-1.594381	0.306862
H	-1.384517	3.569159	1.084861
H	-4.233150	-0.223872	1.724383
O	3.367157	-0.426820	-1.123521
H	3.296636	0.536725	-1.049666
O	-2.772306	1.353117	-0.310566
H	-2.341388	1.944810	0.429870
H	3.994942	-0.754625	-0.365502
H	-3.328906	0.604735	0.151536
O	-1.693564	2.743309	1.477057
H	-0.886957	2.270138	1.716582
O	4.895392	-1.221419	0.708412
H	4.474580	-1.965017	1.156692
O	-4.083963	-0.472949	0.803896
H	-3.487416	-1.230566	0.850310
H	0.936715	-2.009582	-1.510142

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	1.429061
B1	F4	1.391195
B1	O5	1.462288
B1	F2	1.395376
O5	H23	0.964851
H6	O13	0.984761
H7	O11	1.076391
H8	O19	0.964748
H9	O17	0.965068
H10	O21	0.965190
O11	H15	1.037383
O11	H12	0.968941
O13	H14	1.041171
O13	H16	1.040873
O17	H18	0.965338
O19	H20	0.964871
O21	H22	0.965405

Solvation input


CPCM Dielectric	-0.14597788Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16187876	Eh
Nuclear Repulsion	649.97285214	Eh
Electronic Energy	-1432.13473090	Eh
One Electron Energy	-2365.75553391	Eh
Two Electron Energy	933.62080301	Eh
Potential Energy	-1559.39365843	Eh
Kinetic Energy	777.23177967	Eh
Virial Ratio	2.00634315

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.00010	-1.37086	2.62924
y	3.82047	-3.32259	0.49788
z	2.71855	-2.06100	0.65755
μ [Debye]			7.00411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16187876	Eh
Dispersion correction	-0.00742924	Eh
Final Single Point Energy	-782.10056343	Eh
CPCM Dielectric	-0.14597788	Eh
Nuclear Repulsion	649.97285214	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF36_orca
B	0.018934	-0.673715	-0.255070
F	-0.917926	-1.533282	0.321127
F	-0.643691	0.044683	-1.299782
F	0.501708	0.234416	0.681533
O	1.158005	-1.418261	-0.784566
H	-2.018960	0.909816	-0.771883
H	2.382646	-0.845574	-0.980133
H	5.689163	-1.604258	0.301151
H	-1.402714	3.589639	1.084854
H	-4.216122	-0.235547	1.722727
O	3.365933	-0.430313	-1.121390
H	3.297816	0.533761	-1.051805
O	-2.767968	1.354765	-0.311032
H	-2.345947	1.953278	0.427426
H	3.994684	-0.755843	-0.363428
H	-3.322671	0.604993	0.152219
O	-1.713141	2.765379	1.478708
H	-0.907288	2.295618	1.727658
O	4.897785	-1.229194	0.705989
H	4.475414	-1.971788	1.154376
O	-4.066327	-0.481358	0.801371
H	-3.465119	-1.235457	0.845739
H	0.934682	-2.013722	-1.510309

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	1.430591
B1	F4	1.391042
B1	O5	1.460205
B1	F2	1.395910
O5	H23	0.964961
H6	O13	0.985584
H7	O11	1.076684
H8	O19	0.964804
H9	O17	0.964827
H10	O21	0.965276
O11	H15	1.037210
O11	H12	0.968979
O13	H14	1.040019
O13	H16	1.041372
O17	H18	0.965428
O19	H20	0.964828
O21	H22	0.965445

Solvation input


CPCM Dielectric	-0.14603729Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16192066	Eh
Nuclear Repulsion	649.79212111	Eh
Electronic Energy	-1431.95404178	Eh
One Electron Energy	-2365.40139618	Eh
Two Electron Energy	933.44735440	Eh
Potential Energy	-1559.39180916	Eh
Kinetic Energy	777.22988849	Eh
Virial Ratio	2.00634565

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.02450	-1.37447	2.65003
y	3.86251	-3.35914	0.50338
z	2.71923	-2.05970	0.65953
μ [Debye]			7.05827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16192066	Eh
Dispersion correction	-0.00742377	Eh
Final Single Point Energy	-782.10059295	Eh
CPCM Dielectric	-0.14603729	Eh
Nuclear Repulsion	649.79212111	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF36_orca
B	0.017738	-0.676358	-0.254108
F	-0.919295	-1.538045	0.318026
F	-0.644808	0.045714	-1.296635
F	0.498068	0.227738	0.686687
O	1.156352	-1.418835	-0.786308
H	-2.011931	0.915967	-0.770481
H	2.382464	-0.849196	-0.981580
H	5.688952	-1.609704	0.297375
H	-1.420100	3.604139	1.083618
H	-4.200500	-0.242841	1.723460
O	3.364991	-0.432611	-1.120849
H	3.296300	0.531096	-1.047418
O	-2.765371	1.355631	-0.311804
H	-2.350922	1.957928	0.426817
H	3.994015	-0.761804	-0.364798
H	-3.314173	0.600650	0.150412
O	-1.727719	2.779948	1.479817
H	-0.920179	2.316570	1.736664
O	4.898850	-1.233878	0.703905
H	4.476848	-1.976308	1.153009
O	-4.054677	-0.485593	0.800696
H	-3.448698	-1.236406	0.839624
H	0.932705	-2.015751	-1.510767

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	1.430810
B1	F4	1.390396
B1	O5	1.459778
B1	F2	1.395662
O5	H23	0.964970
H6	O13	0.985576
H7	O11	1.076243
H8	O19	0.964766
H9	O17	0.964828
H10	O21	0.965239
O11	H15	1.037137
O11	H12	0.968938
O13	H14	1.039274
O13	H16	1.041549
O17	H18	0.965821
O19	H20	0.964874
O21	H22	0.965632

Solvation input


CPCM Dielectric	-0.14613983Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16195602	Eh
Nuclear Repulsion	649.72540770	Eh
Electronic Energy	-1431.88736372	Eh
One Electron Energy	-2365.26702371	Eh
Two Electron Energy	933.37965999	Eh
Potential Energy	-1559.39528080	Eh
Kinetic Energy	777.23332478	Eh
Virial Ratio	2.00634125

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.04710	-1.37811	2.66898
y	3.89089	-3.38205	0.50884
z	2.70874	-2.05023	0.65851
μ [Debye]			7.10614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16195602	Eh
Dispersion correction	-0.00742137	Eh
Final Single Point Energy	-782.10061237	Eh
CPCM Dielectric	-0.14613983	Eh
Nuclear Repulsion	649.7254077	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF36_orca
B	0.017738	-0.676358	-0.254108
F	-0.919295	-1.538045	0.318026
F	-0.644808	0.045714	-1.296635
F	0.498068	0.227738	0.686687
O	1.156352	-1.418835	-0.786308
H	-2.011931	0.915967	-0.770481
H	2.382464	-0.849196	-0.981580
H	5.688952	-1.609704	0.297375
H	-1.420100	3.604139	1.083618
H	-4.200500	-0.242841	1.723460
O	3.364991	-0.432611	-1.120849
H	3.296300	0.531096	-1.047418
O	-2.765371	1.355631	-0.311804
H	-2.350922	1.957928	0.426817
H	3.994015	-0.761804	-0.364798
H	-3.314173	0.600650	0.150412
O	-1.727719	2.779948	1.479817
H	-0.920179	2.316570	1.736664
O	4.898850	-1.233878	0.703905
H	4.476848	-1.976308	1.153009
O	-4.054677	-0.485593	0.800696
H	-3.448698	-1.236406	0.839624
H	0.932705	-2.015751	-1.510767

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	1.430810
B1	F4	1.390396
B1	O5	1.459778
B1	F2	1.395662
O5	H23	0.964970
H6	O13	0.985576
H7	O11	1.076243
H8	O19	0.964766
H9	O17	0.964828
H10	O21	0.965239
O11	H15	1.037137
O11	H12	0.968938
O13	H14	1.039274
O13	H16	1.041549
O17	H18	0.965821
O19	H20	0.964874
O21	H22	0.965632

Solvation input


CPCM Dielectric	-0.14613974Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16195067	Eh
Nuclear Repulsion	649.72540770	Eh
Electronic Energy	-1431.88735837	Eh
One Electron Energy	-2365.26661454	Eh
Two Electron Energy	933.37925616	Eh
Potential Energy	-1559.39481462	Eh
Kinetic Energy	777.23286395	Eh
Virial Ratio	2.00634184

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.04710	-1.37802	2.66908
y	3.89089	-3.38234	0.50856
z	2.70874	-2.05041	0.65833
μ [Debye]			7.10614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16195067	Eh
Dispersion correction	-0.00742137	Eh
Final Single Point Energy	-782.10060703	Eh
CPCM Dielectric	-0.14613974	Eh
Nuclear Repulsion	649.7254077	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF36_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498258
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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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