/6H2O/6Agua-BF3/water CONF105

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF105_orca
B	1.645685	0.522617	0.069136
F	2.069007	-0.345976	1.061921
F	0.764768	1.475006	0.590810
F	2.729442	1.168789	-0.519026
O	0.962415	-0.288215	-0.987887
H	0.473883	-1.144167	-0.675927
H	0.336310	0.234875	-1.643692
H	-2.665807	0.521881	-0.402112
H	-1.904282	-0.094256	1.616858
H	-1.581357	-2.304743	2.769789
O	-0.575367	0.913573	-2.521620
H	-1.472675	0.765157	-2.113169
O	-0.265330	-2.370118	-0.276468
H	0.375720	-3.084602	-0.176789
H	-0.407648	1.860964	-2.461071
H	-0.591978	-2.193718	0.634357
O	-2.168338	0.764148	1.238660
H	-1.328329	1.223330	1.110718
O	-2.893059	0.423875	-1.355753
H	-3.474620	1.167193	-1.551498
O	-1.115501	-1.664584	2.215378
H	-0.317688	-1.425484	2.707550

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.497199
B1	F3	1.398286
B1	F4	1.392121
B1	F2	1.385380
O5	H7	1.046762
O5	H6	1.033749
H8	O19	0.985231
H9	O17	0.974483
H10	O21	0.966539
O11	H15	0.964026
O11	H12	0.997006
O13	H14	0.965074
O13	H16	0.983574
O17	H18	0.965832
O19	H20	0.963873
O21	H22	0.967423

Solvation input


CPCM Dielectric	-0.07681567Eh
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	-781.73061521	Eh
Nuclear Repulsion	675.84448217	Eh
Electronic Energy	-1457.57509738	Eh
One Electron Energy	-2431.11947445	Eh
Two Electron Energy	973.54437706	Eh
Potential Energy	-1558.63769083	Eh
Kinetic Energy	776.90707562	Eh
Virial Ratio	2.00620864

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.88948	16.46309	-2.42639
y	-7.16496	5.45587	-1.70909
z	-1.08348	2.71407	1.63058
μ [Debye]			8.60734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.73061521	Eh
Dispersion correction	-0.00830325	Eh
Final Single Point Energy	-781.6656098	Eh
CPCM Dielectric	-0.07681567	Eh
Nuclear Repulsion	675.84448217	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF105_orca
B	1.648457	0.522628	0.065019
F	2.082714	-0.348045	1.052215
F	0.767429	1.470953	0.597602
F	2.722169	1.177325	-0.527917
O	0.963829	-0.289220	-0.991106
H	0.473576	-1.141815	-0.674621
H	0.335069	0.235605	-1.643413
H	-2.664774	0.527191	-0.401137
H	-1.909284	-0.095869	1.616684
H	-1.588033	-2.300737	2.761834
O	-0.575223	0.913013	-2.525849
H	-1.473063	0.763388	-2.118541
O	-0.260978	-2.370861	-0.269753
H	0.380882	-3.082889	-0.168448
H	-0.408304	1.859582	-2.453138
H	-0.594965	-2.196704	0.638423
O	-2.169496	0.763777	1.240162
H	-1.329334	1.218281	1.111995
O	-2.889464	0.427500	-1.355354
H	-3.473410	1.167474	-1.550124
O	-1.117093	-1.663377	2.213042
H	-0.325447	-1.431644	2.712612

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.497736
B1	F3	1.399705
B1	F4	1.390345
B1	F2	1.386076
O5	H7	1.047036
O5	H6	1.033165
H8	O19	0.985370
H9	O17	0.973894
H10	O21	0.963942
O11	H15	0.963920
O11	H12	0.997198
O13	H14	0.963966
O13	H16	0.983190
O17	H18	0.963780
O19	H20	0.962543
O21	H22	0.964351

Solvation input


CPCM Dielectric	-0.07689106Eh
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	-781.73066814	Eh
Nuclear Repulsion	675.76167020	Eh
Electronic Energy	-1457.49233834	Eh
One Electron Energy	-2430.93166376	Eh
Two Electron Energy	973.43932542	Eh
Potential Energy	-1558.65475760	Eh
Kinetic Energy	776.92408946	Eh
Virial Ratio	2.00618668

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.93034	16.47737	-2.45297
y	-7.17482	5.45720	-1.71763
z	-1.04140	2.69141	1.65001
μ [Debye]			8.69050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.73066814	Eh
Dispersion correction	-0.00829963	Eh
Final Single Point Energy	-781.66569191	Eh
CPCM Dielectric	-0.07689106	Eh
Nuclear Repulsion	675.7616702	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF105_orca
B	1.656904	0.523894	0.054773
F	2.107285	-0.346882	1.036173
F	0.773853	1.465870	0.600145
F	2.716060	1.188170	-0.548726
O	0.967206	-0.292182	-0.996280
H	0.474076	-1.138770	-0.671101
H	0.336916	0.231166	-1.648960
H	-2.663121	0.529294	-0.400698
H	-1.919319	-0.097971	1.618024
H	-1.606914	-2.299174	2.748075
O	-0.575728	0.915218	-2.528402
H	-1.473212	0.764535	-2.119478
O	-0.254104	-2.371978	-0.258011
H	0.391457	-3.079422	-0.155409
H	-0.408585	1.860514	-2.437019
H	-0.592955	-2.198245	0.648208
O	-2.175104	0.762662	1.241671
H	-1.334008	1.213402	1.115955
O	-2.886269	0.431585	-1.355775
H	-3.472951	1.169520	-1.546403
O	-1.124967	-1.663240	2.209783
H	-0.341250	-1.442396	2.723726

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.498791
B1	F3	1.401616
B1	F4	1.388267
B1	F2	1.387170
O5	H7	1.047449
O5	H6	1.032293
H8	O19	0.985654
H9	O17	0.973528
H10	O21	0.962519
O11	H15	0.964299
O11	H12	0.997698
O13	H14	0.963199
O13	H16	0.982973
O17	H18	0.962504
O19	H20	0.961812
O21	H22	0.962872

Solvation input


CPCM Dielectric	-0.07710379Eh
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	-781.73059617	Eh
Nuclear Repulsion	675.32077094	Eh
Electronic Energy	-1457.05136710	Eh
One Electron Energy	-2430.04363112	Eh
Two Electron Energy	972.99226402	Eh
Potential Energy	-1558.66478557	Eh
Kinetic Energy	776.93418940	Eh
Virial Ratio	2.00617350

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.01374	16.53048	-2.48325
y	-7.19791	5.46723	-1.73068
z	-0.93105	2.63033	1.69928
μ [Debye]			8.82313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.73059617	Eh
Dispersion correction	-0.00828708	Eh
Final Single Point Energy	-781.66569342	Eh
CPCM Dielectric	-0.07710379	Eh
Nuclear Repulsion	675.32077094	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF105_orca
B	1.667474	0.525931	0.042216
F	2.131915	-0.341993	1.020351
F	0.781759	1.461916	0.595990
F	2.714796	1.196081	-0.572667
O	0.971867	-0.295265	-1.002199
H	0.477841	-1.137655	-0.669916
H	0.339678	0.227341	-1.653392
H	-2.663591	0.530843	-0.398818
H	-1.928143	-0.100214	1.619514
H	-1.631713	-2.301942	2.733208
O	-0.576090	0.918716	-2.527898
H	-1.473577	0.764644	-2.118709
O	-0.246422	-2.372475	-0.246926
H	0.403899	-3.074893	-0.140359
H	-0.409665	1.862761	-2.419952
H	-0.589879	-2.196723	0.657541
O	-2.181476	0.761583	1.244014
H	-1.339229	1.210736	1.120589
O	-2.884642	0.434593	-1.354733
H	-3.473546	1.171331	-1.543554
O	-1.135814	-1.665469	2.207641
H	-0.360157	-1.454260	2.738442

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.499678
B1	F3	1.402578
B1	F4	1.387107
B1	F2	1.387712
O5	H7	1.047298
O5	H6	1.031550
H8	O19	0.985850
H9	O17	0.973587
H10	O21	0.962930
O11	H15	0.964661
O11	H12	0.998327
O13	H14	0.963154
O13	H16	0.983317
O17	H18	0.962472
O19	H20	0.961896
O21	H22	0.963329

Solvation input


CPCM Dielectric	-0.07734687Eh
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	-781.73050351	Eh
Nuclear Repulsion	674.74113398	Eh
Electronic Energy	-1456.47163748	Eh
One Electron Energy	-2428.89535502	Eh
Two Electron Energy	972.42371754	Eh
Potential Energy	-1558.66347971	Eh
Kinetic Energy	776.93297621	Eh
Virial Ratio	2.00617496

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.11379	16.59665	-2.51714
y	-7.22519	5.48181	-1.74338
z	-0.79822	2.55082	1.75260
μ [Debye]			8.96753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.73050351	Eh
Dispersion correction	-0.00827014	Eh
Final Single Point Energy	-781.6656665	Eh
CPCM Dielectric	-0.07734687	Eh
Nuclear Repulsion	674.74113398	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF105_orca
B	1.677497	0.528615	0.027543
F	2.151740	-0.332545	1.006555
F	0.789154	1.460764	0.582804
F	2.717023	1.200196	-0.597954
O	0.977670	-0.299765	-1.009388
H	0.483588	-1.138664	-0.670341
H	0.343849	0.221960	-1.658696
H	-2.665522	0.531161	-0.395611
H	-1.934307	-0.101751	1.621668
H	-1.660929	-2.308056	2.715660
O	-0.577137	0.923749	-2.523608
H	-1.473837	0.766811	-2.112732
O	-0.236842	-2.373572	-0.236917
H	0.419174	-3.069940	-0.122706
H	-0.409782	1.866017	-2.402877
H	-0.584625	-2.192727	0.665580
O	-2.186673	0.761008	1.246908
H	-1.343446	1.210105	1.125628
O	-2.885216	0.436254	-1.352126
H	-3.474641	1.173159	-1.540713
O	-1.148585	-1.669961	2.205858
H	-0.382844	-1.467216	2.755982

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.500399
B1	F3	1.402273
B1	F4	1.386680
B1	F2	1.387432
O5	H7	1.046674
O5	H6	1.030932
H8	O19	0.985999
H9	O17	0.973903
H10	O21	0.964137
O11	H15	0.964600
O11	H12	0.998759
O13	H14	0.963499
O13	H16	0.983951
O17	H18	0.963031
O19	H20	0.962297
O21	H22	0.964418

Solvation input


CPCM Dielectric	-0.07759298Eh
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	-781.73043426	Eh
Nuclear Repulsion	674.20410167	Eh
Electronic Energy	-1455.93453593	Eh
One Electron Energy	-2427.83509887	Eh
Two Electron Energy	971.90056294	Eh
Potential Energy	-1558.65865595	Eh
Kinetic Energy	776.92822168	Eh
Virial Ratio	2.00618102

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.20687	16.65850	-2.54837
y	-7.25764	5.50301	-1.75463
z	-0.64483	2.45508	1.81025
μ [Debye]			9.11152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.73043426	Eh
Dispersion correction	-0.00825294	Eh
Final Single Point Energy	-781.66563605	Eh
CPCM Dielectric	-0.07759298	Eh
Nuclear Repulsion	674.20410167	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF105_orca
B	1.684558	0.532343	0.013244
F	2.163621	-0.319627	0.996645
F	0.793613	1.463187	0.563465
F	2.721039	1.202120	-0.619923
O	0.984189	-0.304705	-1.017126
H	0.491805	-1.142242	-0.672753
H	0.347720	0.216520	-1.662645
H	-2.668121	0.532258	-0.390587
H	-1.935906	-0.102262	1.623859
H	-1.689053	-2.316675	2.699186
O	-0.578390	0.928612	-2.517326
H	-1.474298	0.768247	-2.105810
O	-0.225962	-2.375302	-0.229238
H	0.434548	-3.066154	-0.104246
H	-0.409384	1.869174	-2.388051
H	-0.580126	-2.188805	0.670408
O	-2.188213	0.761659	1.250759
H	-1.344314	1.210941	1.129639
O	-2.887215	0.437338	-1.347271
H	-3.475177	1.175448	-1.537825
O	-1.162835	-1.676537	2.204867
H	-0.406763	-1.479917	2.771378

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.500943
B1	F3	1.401070
B1	F4	1.387009
B1	F2	1.386518
O5	H7	1.045688
O5	H6	1.030778
H8	O19	0.986031
H9	O17	0.974280
H10	O21	0.964901
O11	H15	0.964330
O11	H12	0.998856
O13	H14	0.963936
O13	H16	0.984671
O17	H18	0.963686
O19	H20	0.962713
O21	H22	0.965007

Solvation input


CPCM Dielectric	-0.07777900Eh
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	-781.73039966	Eh
Nuclear Repulsion	673.79501850	Eh
Electronic Energy	-1455.52541816	Eh
One Electron Energy	-2427.02536110	Eh
Two Electron Energy	971.49994295	Eh
Potential Energy	-1558.65495736	Eh
Kinetic Energy	776.92455771	Eh
Virial Ratio	2.00618573

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.27349	16.70035	-2.57313
y	-7.30099	5.53227	-1.76872
z	-0.49999	2.35762	1.85763
μ [Debye]			9.23487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.73039966	Eh
Dispersion correction	-0.00823822	Eh
Final Single Point Energy	-781.66560607	Eh
CPCM Dielectric	-0.077779	Eh
Nuclear Repulsion	673.7950185	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF105_orca
B	1.687329	0.536944	0.001879
F	2.167120	-0.305112	0.992093
F	0.793963	1.469150	0.542644
F	2.724665	1.203307	-0.635373
O	0.990110	-0.309205	-1.023914
H	0.500234	-1.146847	-0.675041
H	0.350077	0.211210	-1.665045
H	-2.670121	0.534265	-0.384660
H	-1.933794	-0.101393	1.626098
H	-1.712090	-2.325130	2.686343
O	-0.580287	0.931195	-2.511436
H	-1.474690	0.770037	-2.097911
O	-0.214682	-2.377826	-0.224398
H	0.447852	-3.064859	-0.088316
H	-0.407455	1.870247	-2.378825
H	-0.576670	-2.187384	0.671642
O	-2.185182	0.763915	1.254994
H	-1.340576	1.211936	1.131867
O	-2.890066	0.438131	-1.340971
H	-3.474989	1.178161	-1.534208
O	-1.177488	-1.683504	2.203718
H	-0.427905	-1.491602	2.779568

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.399835
B1	F4	1.387875
B1	F2	1.385562
B1	O5	1.501444
O5	H7	1.044760
O5	H6	1.031181
H8	O19	0.985976
H9	O17	0.974511
H10	O21	0.964578
O11	H12	0.998465
O11	H15	0.963989
O13	H14	0.964097
O13	H16	0.984983
O17	H18	0.963972
O19	H20	0.962871
O21	H22	0.964523

Solvation input


CPCM Dielectric	-0.07792425Eh
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	-781.73039738	Eh
Nuclear Repulsion	673.55418665	Eh
Electronic Energy	-1455.28458403	Eh
One Electron Energy	-2426.53905842	Eh
Two Electron Energy	971.25447439	Eh
Potential Energy	-1558.65554867	Eh
Kinetic Energy	776.92515129	Eh
Virial Ratio	2.00618495

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.30060	16.71556	-2.58504
y	-7.35520	5.56801	-1.78719
z	-0.38814	2.27607	1.88793
μ [Debye]			9.31865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.73039738	Eh
Dispersion correction	-0.00822886	Eh
Final Single Point Energy	-781.66558597	Eh
CPCM Dielectric	-0.07792425	Eh
Nuclear Repulsion	673.55418665	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF105_orca
B	1.685961	0.542030	-0.005534
F	2.163401	-0.291285	0.992358
F	0.789763	1.476836	0.524642
F	2.725923	1.205390	-0.643650
O	0.994647	-0.312622	-1.028985
H	0.507776	-1.151406	-0.676516
H	0.350676	0.205969	-1.666672
H	-2.670413	0.538154	-0.377928
H	-1.928944	-0.099296	1.628223
H	-1.731875	-2.330234	2.673005
O	-0.582547	0.930426	-2.508368
H	-1.475754	0.769508	-2.093481
O	-0.203271	-2.381184	-0.222101
H	0.459361	-3.065870	-0.075991
H	-0.405865	1.868577	-2.374451
H	-0.574570	-2.189104	0.669529
O	-2.177673	0.767890	1.259660
H	-1.331937	1.212247	1.132330
O	-2.892566	0.439975	-1.333424
H	-3.474367	1.181769	-1.528584
O	-1.188217	-1.688574	2.200939
H	-0.444135	-1.503545	2.785813

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.399328
B1	F4	1.388798
B1	F2	1.384973
B1	O5	1.501931
O5	H7	1.044165
O5	H6	1.031909
H8	O19	0.985882
H9	O17	0.974534
H10	O21	0.964437
O11	H12	0.997920
O11	H15	0.963990
O13	H14	0.963963
O13	H16	0.984765
O17	H18	0.963813
O19	H20	0.962724
O21	H22	0.964350

Solvation input


CPCM Dielectric	-0.07796988Eh
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	-781.73044418	Eh
Nuclear Repulsion	673.50612544	Eh
Electronic Energy	-1455.23656961	Eh
One Electron Energy	-2426.44019333	Eh
Two Electron Energy	971.20362372	Eh
Potential Energy	-1558.65593462	Eh
Kinetic Energy	776.92549045	Eh
Virial Ratio	2.00618457

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.29259	16.70053	-2.59206
y	-7.41806	5.60491	-1.81315
z	-0.31846	2.22025	1.90179
μ [Debye]			9.38165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.73044418	Eh
Dispersion correction	-0.00822528	Eh
Final Single Point Energy	-781.66557832	Eh
CPCM Dielectric	-0.07796988	Eh
Nuclear Repulsion	673.50612544	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF105_orca
B	1.679251	0.547556	-0.007842
F	2.150078	-0.278464	0.998803
F	0.779195	1.485731	0.510530
F	2.723929	1.208543	-0.642475
O	0.997056	-0.314381	-1.031733
H	0.514553	-1.156271	-0.677689
H	0.349079	0.200702	-1.667767
H	-2.668136	0.543811	-0.370187
H	-1.920060	-0.094868	1.630806
H	-1.748021	-2.331594	2.659371
O	-0.586029	0.924441	-2.509071
H	-1.477446	0.767935	-2.090312
O	-0.191426	-2.385754	-0.222969
H	0.470181	-3.069139	-0.068498
H	-0.404145	1.862099	-2.379238
H	-0.571769	-2.193591	0.664005
O	-2.164421	0.774523	1.264780
H	-1.316787	1.212561	1.130465
O	-2.895130	0.443038	-1.324184
H	-3.473393	1.187123	-1.519760
O	-1.195740	-1.691842	2.196018
H	-0.455428	-1.516494	2.787791

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.399637
B1	F4	1.389610
B1	F2	1.384674
B1	O5	1.502224
O5	H7	1.043898
O5	H6	1.032925
H8	O19	0.985795
H9	O17	0.974437
H10	O21	0.963843
O11	H12	0.997235
O11	H15	0.963920
O13	H14	0.963639
O13	H16	0.984028
O17	H18	0.963536
O19	H20	0.962445
O21	H22	0.963849

Solvation input


CPCM Dielectric	-0.07791413Eh
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	-781.73057374	Eh
Nuclear Repulsion	673.73172209	Eh
Electronic Energy	-1455.46229584	Eh
One Electron Energy	-2426.88392382	Eh
Two Electron Energy	971.42162798	Eh
Potential Energy	-1558.65797095	Eh
Kinetic Energy	776.92739720	Eh
Virial Ratio	2.00618227

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.23149	16.64825	-2.58324
y	-7.48671	5.64262	-1.84409
z	-0.30437	2.19812	1.89375
μ [Debye]			9.39437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.73057374	Eh
Dispersion correction	-0.00822951	Eh
Final Single Point Energy	-781.66559813	Eh
CPCM Dielectric	-0.07791413	Eh
Nuclear Repulsion	673.73172209	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF105_orca
B	1.679251	0.547556	-0.007842
F	2.150078	-0.278464	0.998803
F	0.779195	1.485731	0.510530
F	2.723929	1.208543	-0.642475
O	0.997056	-0.314381	-1.031733
H	0.514553	-1.156271	-0.677689
H	0.349079	0.200702	-1.667767
H	-2.668136	0.543811	-0.370187
H	-1.920060	-0.094868	1.630806
H	-1.748021	-2.331594	2.659371
O	-0.586029	0.924441	-2.509071
H	-1.477446	0.767935	-2.090312
O	-0.191426	-2.385754	-0.222969
H	0.470181	-3.069139	-0.068498
H	-0.404145	1.862099	-2.379238
H	-0.571769	-2.193591	0.664005
O	-2.164421	0.774523	1.264780
H	-1.316787	1.212561	1.130465
O	-2.895130	0.443038	-1.324184
H	-3.473393	1.187123	-1.519760
O	-1.195740	-1.691842	2.196018
H	-0.455428	-1.516494	2.787791

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.399637
B1	F4	1.389610
B1	F2	1.384674
B1	O5	1.502224
O5	H7	1.043898
O5	H6	1.032925
H8	O19	0.985795
H9	O17	0.974437
H10	O21	0.963843
O11	H12	0.997235
O11	H15	0.963920
O13	H14	0.963639
O13	H16	0.984028
O17	H18	0.963536
O19	H20	0.962445
O21	H22	0.963849

Solvation input


CPCM Dielectric	-0.07791473Eh
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	-781.73060958	Eh
Nuclear Repulsion	673.73172209	Eh
Electronic Energy	-1455.46233167	Eh
One Electron Energy	-2426.88591288	Eh
Two Electron Energy	971.42358121	Eh
Potential Energy	-1558.66025383	Eh
Kinetic Energy	776.92964426	Eh
Virial Ratio	2.00617941

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.23149	16.64854	-2.58295
y	-7.48671	5.64253	-1.84418
z	-0.30437	2.19817	1.89380
μ [Debye]			9.39403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.73060958	Eh
Dispersion correction	-0.00822951	Eh
Final Single Point Energy	-781.66563396	Eh
CPCM Dielectric	-0.07791473	Eh
Nuclear Repulsion	673.73172209	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/water CONF105_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498117
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12BF3O6
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