/6H2O/6Agua-BF3/water CONF111

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF111_orca
B	1.050471	0.438424	-0.190783
F	0.008474	0.716313	0.689243
F	1.120253	1.435937	-1.170168
F	2.250060	0.345601	0.489347
O	0.798449	-0.869828	-0.891882
H	0.765225	-1.690154	-0.260906
H	-0.048861	-0.878770	-1.500890
H	-2.449347	1.663901	-1.019828
H	-1.653047	3.573165	-0.125487
H	0.370149	-1.083581	3.175129
O	-1.250434	-0.867688	-2.336006
H	-1.655893	-1.745405	-2.302955
O	0.698551	-2.851800	0.668733
H	-0.213565	-3.159371	0.673984
H	-1.891847	-0.264250	-1.878423
H	0.851053	-2.492116	1.576554
O	-1.568765	3.197154	-1.014105
H	-0.658684	2.873822	-1.055030
O	-2.888325	0.780375	-0.999251
H	-2.740853	0.469928	-0.092822
O	1.066021	-1.744566	3.107774
H	1.872174	-1.226798	3.002100

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	F2	1.391914
B1	F4	1.382102
B1	F3	1.399677
B1	O5	1.505516
O5	H6	1.035456
O5	H7	1.043506
H8	O19	0.986784
H9	O17	0.968571
H10	O21	0.962120
O11	H15	0.992437
O11	H12	0.967407
O13	H16	0.988316
O13	H14	0.962592
O17	H18	0.966678
O19	H20	0.969401
O21	H22	0.963916

Solvation input


CPCM Dielectric	-0.07582618Eh
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	-781.72397728	Eh
Nuclear Repulsion	663.81616092	Eh
Electronic Energy	-1445.54013820	Eh
One Electron Energy	-2406.68100735	Eh
Two Electron Energy	961.14086915	Eh
Potential Energy	-1558.59700363	Eh
Kinetic Energy	776.87302636	Eh
Virial Ratio	2.00624420

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.75099	9.78464	-1.96635
y	-6.86189	5.46352	-1.39837
z	1.41096	0.68639	2.09735
μ [Debye]			8.12614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72397728	Eh
Dispersion correction	-0.00782924	Eh
Final Single Point Energy	-781.66314473	Eh
CPCM Dielectric	-0.07582618	Eh
Nuclear Repulsion	663.81616092	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF111_orca
B	1.048305	0.441408	-0.182996
F	0.012916	0.716901	0.705532
F	1.118238	1.434162	-1.163575
F	2.251463	0.340677	0.492864
O	0.795730	-0.864653	-0.886444
H	0.760101	-1.686268	-0.258191
H	-0.051801	-0.875512	-1.493425
H	-2.446381	1.661628	-1.012929
H	-1.648133	3.548846	-0.129855
H	0.372531	-1.080787	3.159470
O	-1.250152	-0.866124	-2.331331
H	-1.654043	-1.740924	-2.290498
O	0.701950	-2.851051	0.666270
H	-0.209109	-3.165774	0.660697
H	-1.890581	-0.259354	-1.876227
H	0.837274	-2.485568	1.574335
O	-1.566117	3.192460	-1.021474
H	-0.657114	2.875331	-1.068044
O	-2.885172	0.781972	-1.001451
H	-2.754274	0.470602	-0.098795
O	1.070196	-1.742701	3.103430
H	1.875425	-1.224984	2.996950

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	F2	1.391908
B1	F4	1.383663
B1	F3	1.397135
B1	O5	1.504802
O5	H6	1.034902
O5	H7	1.042522
H8	O19	0.983089
H9	O17	0.963702
H10	O21	0.963331
O11	H15	0.992693
O11	H12	0.964402
O13	H16	0.988166
O13	H14	0.963904
O17	H18	0.963860
O19	H20	0.963781
O21	H22	0.963204

Solvation input


CPCM Dielectric	-0.07617117Eh
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	-781.72424289	Eh
Nuclear Repulsion	664.38055236	Eh
Electronic Energy	-1446.10479524	Eh
One Electron Energy	-2407.74500226	Eh
Two Electron Energy	961.64020701	Eh
Potential Energy	-1558.63461618	Eh
Kinetic Energy	776.91037329	Eh
Virial Ratio	2.00619617

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.77397	9.76792	-2.00605
y	-6.86191	5.46948	-1.39243
z	1.33400	0.74192	2.07592
μ [Debye]			8.14666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72424289	Eh
Dispersion correction	-0.00784636	Eh
Final Single Point Energy	-781.66340265	Eh
CPCM Dielectric	-0.07617117	Eh
Nuclear Repulsion	664.38055236	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF111_orca
B	1.046500	0.446162	-0.170405
F	0.017119	0.716492	0.726336
F	1.116052	1.439996	-1.145880
F	2.252201	0.338191	0.503651
O	0.792910	-0.856035	-0.879779
H	0.755325	-1.681182	-0.256783
H	-0.053614	-0.866810	-1.486979
H	-2.440838	1.656536	-1.020001
H	-1.636844	3.516374	-0.130009
H	0.374829	-1.073696	3.137458
O	-1.253151	-0.864675	-2.323082
H	-1.653032	-1.739506	-2.273608
O	0.701973	-2.852430	0.659053
H	-0.209121	-3.168379	0.654976
H	-1.893910	-0.256715	-1.868809
H	0.838492	-2.484660	1.566115
O	-1.562077	3.186868	-1.031058
H	-0.653862	2.872963	-1.091715
O	-2.886746	0.782684	-1.004358
H	-2.768290	0.475494	-0.101172
O	1.069664	-1.740346	3.093102
H	1.877667	-1.227045	2.987234

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	F2	1.391707
B1	F4	1.385541
B1	F3	1.394308
B1	O5	1.504406
O5	H6	1.034603
O5	H7	1.041831
H8	O19	0.981171
H9	O17	0.962317
H10	O21	0.963943
O11	H15	0.993253
O11	H12	0.963162
O13	H16	0.988258
O13	H14	0.964330
O17	H18	0.962845
O19	H20	0.961323
O21	H22	0.963096

Solvation input


CPCM Dielectric	-0.07608349Eh
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	-781.72449485	Eh
Nuclear Repulsion	664.93650501	Eh
Electronic Energy	-1446.66099987	Eh
One Electron Energy	-2408.79642379	Eh
Two Electron Energy	962.13542392	Eh
Potential Energy	-1558.65617763	Eh
Kinetic Energy	776.93168278	Eh
Virial Ratio	2.00616890

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.77133	9.76403	-2.00730
y	-6.88966	5.49086	-1.39881
z	1.19992	0.84203	2.04194
μ [Debye]			8.10011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72449485	Eh
Dispersion correction	-0.00786798	Eh
Final Single Point Energy	-781.66356669	Eh
CPCM Dielectric	-0.07608349	Eh
Nuclear Repulsion	664.93650501	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF111_orca
B	1.042971	0.453349	-0.152918
F	0.016267	0.717163	0.748407
F	1.113150	1.450695	-1.121239
F	2.249667	0.339605	0.522071
O	0.789901	-0.844180	-0.870316
H	0.752372	-1.674412	-0.254310
H	-0.055528	-0.855339	-1.478383
H	-2.437557	1.653919	-1.026740
H	-1.614990	3.473539	-0.127655
H	0.380613	-1.064590	3.110783
O	-1.256832	-0.863818	-2.312302
H	-1.651883	-1.740127	-2.249796
O	0.702100	-2.854629	0.649820
H	-0.208000	-3.173609	0.643656
H	-1.898316	-0.253699	-1.859868
H	0.836485	-2.488281	1.558006
O	-1.554023	3.179534	-1.043367
H	-0.646814	2.866580	-1.127751
O	-2.889367	0.783508	-1.010996
H	-2.792798	0.480923	-0.103232
O	1.071129	-1.736709	3.078963
H	1.882692	-1.229156	2.971409

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	F2	1.391440
B1	F4	1.387322
B1	F3	1.391858
B1	O5	1.504090
O5	H6	1.034484
O5	H7	1.041451
H8	O19	0.980814
H9	O17	0.963683
H10	O21	0.964141
O11	H15	0.994205
O11	H12	0.963270
O13	H16	0.988470
O13	H14	0.964400
O17	H18	0.963374
O19	H20	0.961727
O21	H22	0.963230

Solvation input


CPCM Dielectric	-0.07588927Eh
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	-781.72480858	Eh
Nuclear Repulsion	665.59293217	Eh
Electronic Energy	-1447.31774075	Eh
One Electron Energy	-2410.06230830	Eh
Two Electron Energy	962.74456755	Eh
Potential Energy	-1558.66076529	Eh
Kinetic Energy	776.93595672	Eh
Virial Ratio	2.00616377

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.74761	9.74247	-2.00514
y	-6.95117	5.52944	-1.42173
z	1.02424	0.97908	2.00331
μ [Debye]			8.06002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72480858	Eh
Dispersion correction	-0.0078942	Eh
Final Single Point Energy	-781.66369756	Eh
CPCM Dielectric	-0.07588927	Eh
Nuclear Repulsion	665.59293217	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF111_orca
B	1.039462	0.458180	-0.143383
F	0.009104	0.720439	0.753904
F	1.113092	1.458180	-1.108745
F	2.243850	0.344015	0.535987
O	0.788741	-0.837487	-0.864806
H	0.752824	-1.670696	-0.252676
H	-0.056377	-0.849000	-1.473633
H	-2.438077	1.652475	-1.033360
H	-1.597562	3.460260	-0.130383
H	0.384923	-1.063197	3.101551
O	-1.258971	-0.863078	-2.305581
H	-1.650322	-1.741263	-2.238044
O	0.702100	-2.856532	0.644022
H	-0.207979	-3.174597	0.638963
H	-1.902445	-0.253700	-1.853432
H	0.839563	-2.492930	1.552906
O	-1.547672	3.170915	-1.047332
H	-0.641385	2.857112	-1.143282
O	-2.895198	0.783819	-1.015080
H	-2.805881	0.484760	-0.104623
O	1.073521	-1.736591	3.071080
H	1.885923	-1.230822	2.960160

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	F2	1.391237
B1	F4	1.387490
B1	F3	1.391885
B1	O5	1.504016
O5	H6	1.034519
O5	H7	1.041646
H8	O19	0.981762
H9	O17	0.962811
H10	O21	0.963616
O11	H15	0.994907
O11	H12	0.963808
O13	H16	0.988520
O13	H14	0.964072
O17	H18	0.963865
O19	H20	0.962469
O21	H22	0.963381

Solvation input


CPCM Dielectric	-0.07557104Eh
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	-781.72499685	Eh
Nuclear Repulsion	665.97050516	Eh
Electronic Energy	-1447.69550201	Eh
One Electron Energy	-2410.79791041	Eh
Two Electron Energy	963.10240840	Eh
Potential Energy	-1558.65894927	Eh
Kinetic Energy	776.93395242	Eh
Virial Ratio	2.00616660

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.70480	9.71987	-1.98493
y	-6.99765	5.56499	-1.43266
z	0.93401	1.04969	1.98370
μ [Debye]			8.00870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72499685	Eh
Dispersion correction	-0.00790845	Eh
Final Single Point Energy	-781.66374989	Eh
CPCM Dielectric	-0.07557104	Eh
Nuclear Repulsion	665.97050516	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF111_orca
B	1.031415	0.467981	-0.126277
F	-0.007222	0.729917	0.761271
F	1.112965	1.471963	-1.088741
F	2.230525	0.354125	0.561677
O	0.786022	-0.825234	-0.853568
H	0.754826	-1.663763	-0.248270
H	-0.059878	-0.838509	-1.462276
H	-2.442062	1.653800	-1.041818
H	-1.566877	3.431331	-0.135383
H	0.393753	-1.062909	3.084895
O	-1.262540	-0.862128	-2.292133
H	-1.650388	-1.741873	-2.215964
O	0.705027	-2.859668	0.634864
H	-0.204357	-3.178892	0.627319
H	-1.909313	-0.250781	-1.844741
H	0.842154	-2.500820	1.545812
O	-1.531516	3.156346	-1.057954
H	-0.630023	2.832825	-1.168462
O	-2.907007	0.787413	-1.024244
H	-2.828384	0.491202	-0.110981
O	1.080589	-1.737719	3.059295
H	1.893527	-1.234356	2.939834

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	F2	1.391085
B1	F4	1.387122
B1	F3	1.393186
B1	O5	1.503853
O5	H6	1.034645
O5	H7	1.042232
H8	O19	0.983417
H9	O17	0.963330
H10	O21	0.963207
O11	H15	0.996102
O11	H12	0.964458
O13	H16	0.988636
O13	H14	0.963815
O17	H18	0.964141
O19	H20	0.963313
O21	H22	0.963594

Solvation input


CPCM Dielectric	-0.07523967Eh
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	-781.72534806	Eh
Nuclear Repulsion	666.60795576	Eh
Electronic Energy	-1448.33330382	Eh
One Electron Energy	-2412.02394624	Eh
Two Electron Energy	963.69064242	Eh
Potential Energy	-1558.65186934	Eh
Kinetic Energy	776.92652128	Eh
Virial Ratio	2.00617668

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.62114	9.66195	-1.95919
y	-7.10418	5.63041	-1.47378
z	0.78169	1.17236	1.95405
μ [Debye]			7.96876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72534806	Eh
Dispersion correction	-0.00793607	Eh
Final Single Point Energy	-781.66381808	Eh
CPCM Dielectric	-0.07523967	Eh
Nuclear Repulsion	666.60795576	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF111_orca
B	0.988323	0.520715	-0.037906
F	-0.095846	0.781080	0.796089
F	1.119777	1.545381	-0.984495
F	2.155811	0.402525	0.701340
O	0.771731	-0.758329	-0.797773
H	0.761690	-1.625347	-0.229136
H	-0.077366	-0.779259	-1.406987
H	-2.456843	1.655721	-1.090820
H	-1.393359	3.282640	-0.155159
H	0.439557	-1.063148	2.996840
O	-1.282394	-0.858967	-2.220929
H	-1.646320	-1.747596	-2.097273
O	0.722696	-2.872102	0.586563
H	-0.183770	-3.197397	0.569182
H	-1.947993	-0.241312	-1.798293
H	0.861276	-2.539844	1.508211
O	-1.454699	3.079639	-1.106690
H	-0.580180	2.702498	-1.313795
O	-2.968328	0.807632	-1.072297
H	-2.952906	0.533459	-0.142770
O	1.116859	-1.748005	3.002670
H	1.933525	-1.259793	2.837290

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	F4	1.386896
B1	F3	1.401161
B1	O5	1.503417
B1	F2	1.392394
O5	H7	1.045249
O5	H6	1.036904
H8	O19	0.990563
H9	O17	0.974876
H10	O21	0.963224
O11	H15	1.001569
O11	H12	0.968191
O13	H16	0.989462
O13	H14	0.963224
O17	H18	0.974634
O19	H20	0.969242
O21	H22	0.965735

Solvation input


CPCM Dielectric	-0.07361344Eh
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	-781.72626679	Eh
Nuclear Repulsion	669.41404883	Eh
Electronic Energy	-1451.14031562	Eh
One Electron Energy	-2417.41024038	Eh
Two Electron Energy	966.26992476	Eh
Potential Energy	-1558.55989394	Eh
Kinetic Energy	776.83362716	Eh
Virial Ratio	2.00629818

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.16853	9.35724	-1.81128
y	-7.66276	5.97640	-1.68636
z	-0.03045	1.79473	1.76428
μ [Debye]			7.72526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72626679	Eh
Dispersion correction	-0.00807631	Eh
Final Single Point Energy	-781.66314898	Eh
CPCM Dielectric	-0.07361344	Eh
Nuclear Repulsion	669.41404883	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF111_orca
B	1.019417	0.481542	-0.106023
F	-0.033844	0.745996	0.763478
F	1.117572	1.490387	-1.066176
F	2.207813	0.367240	0.597969
O	0.782309	-0.808799	-0.840234
H	0.757910	-1.654015	-0.243655
H	-0.065602	-0.824471	-1.447973
H	-2.448090	1.655140	-1.053844
H	-1.529562	3.409424	-0.151461
H	0.406536	-1.067451	3.066896
O	-1.267913	-0.861776	-2.273406
H	-1.650296	-1.743160	-2.187964
O	0.711430	-2.861918	0.623153
H	-0.197452	-3.182270	0.613227
H	-1.920391	-0.249428	-1.834128
H	0.849564	-2.511562	1.537203
O	-1.508717	3.132808	-1.071414
H	-0.615040	2.793694	-1.189447
O	-2.924853	0.793958	-1.035993
H	-2.856406	0.503095	-0.120014
O	1.091841	-1.744027	3.048065
H	1.905015	-1.244161	2.915837

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	F2	1.391160
B1	F4	1.385985
B1	F3	1.396172
B1	O5	1.503418
O5	H6	1.034839
O5	H7	1.043334
H8	O19	0.984508
H9	O17	0.960867
H10	O21	0.963199
O11	H15	0.996826
O11	H12	0.964549
O13	H16	0.988594
O13	H14	0.963738
O17	H18	0.963114
O19	H20	0.963485
O21	H22	0.963640

Solvation input


CPCM Dielectric	-0.07475578Eh
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	-781.72575238	Eh
Nuclear Repulsion	667.42832017	Eh
Electronic Energy	-1449.15407256	Eh
One Electron Energy	-2413.59517111	Eh
Two Electron Energy	964.44109855	Eh
Potential Energy	-1558.64947161	Eh
Kinetic Energy	776.92371922	Eh
Virial Ratio	2.00618083

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.49794	9.57620	-1.92174
y	-7.24597	5.72241	-1.52356
z	0.60142	1.31347	1.91490
μ [Debye]			7.90869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72575238	Eh
Dispersion correction	-0.00797054	Eh
Final Single Point Energy	-781.66383688	Eh
CPCM Dielectric	-0.07475578	Eh
Nuclear Repulsion	667.42832017	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF111_orca
B	1.015211	0.486847	-0.099393
F	-0.042382	0.752945	0.764293
F	1.119956	1.496430	-1.058961
F	2.199648	0.371500	0.610770
O	0.780796	-0.802381	-0.835721
H	0.759368	-1.649492	-0.241735
H	-0.068284	-0.819984	-1.442416
H	-2.449181	1.655891	-1.058574
H	-1.514610	3.399183	-0.153537
H	0.411359	-1.071464	3.062375
O	-1.269742	-0.862688	-2.266753
H	-1.650544	-1.744158	-2.176270
O	0.714437	-2.861947	0.618780
H	-0.194278	-3.182999	0.607733
H	-1.923576	-0.248829	-1.831549
H	0.852270	-2.514665	1.533987
O	-1.502829	3.128847	-1.077139
H	-0.613372	2.778995	-1.202826
O	-2.930399	0.797341	-1.040849
H	-2.868331	0.508952	-0.123661
O	1.096300	-1.748476	3.045504
H	1.909430	-1.249608	2.910012

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	F2	1.391138
B1	F4	1.385831
B1	F3	1.396782
B1	O5	1.503076
O5	H6	1.034831
O5	H7	1.043708
H8	O19	0.984374
H9	O17	0.962425
H10	O21	0.963210
O11	H15	0.996857
O11	H12	0.964462
O13	H16	0.988538
O13	H14	0.963825
O17	H18	0.964016
O19	H20	0.963460
O21	H22	0.963539

Solvation input


CPCM Dielectric	-0.07474914Eh
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	-781.72586896	Eh
Nuclear Repulsion	667.57905126	Eh
Electronic Energy	-1449.30492023	Eh
One Electron Energy	-2413.87397656	Eh
Two Electron Energy	964.56905633	Eh
Potential Energy	-1558.64869850	Eh
Kinetic Energy	776.92282954	Eh
Virial Ratio	2.00618213

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.45793	9.54628	-1.91165
y	-7.30394	5.75318	-1.55076
z	0.54188	1.36054	1.90243
μ [Debye]			7.90760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72586896	Eh
Dispersion correction	-0.00798021	Eh
Final Single Point Energy	-781.66384348	Eh
CPCM Dielectric	-0.07474914	Eh
Nuclear Repulsion	667.57905126	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF111_orca
B	1.015211	0.486847	-0.099393
F	-0.042382	0.752945	0.764293
F	1.119956	1.496430	-1.058961
F	2.199648	0.371500	0.610770
O	0.780796	-0.802381	-0.835721
H	0.759368	-1.649492	-0.241735
H	-0.068284	-0.819984	-1.442416
H	-2.449181	1.655891	-1.058574
H	-1.514610	3.399183	-0.153537
H	0.411359	-1.071464	3.062375
O	-1.269742	-0.862688	-2.266753
H	-1.650544	-1.744158	-2.176270
O	0.714437	-2.861947	0.618780
H	-0.194278	-3.182999	0.607733
H	-1.923576	-0.248829	-1.831549
H	0.852270	-2.514665	1.533987
O	-1.502829	3.128847	-1.077139
H	-0.613372	2.778995	-1.202826
O	-2.930399	0.797341	-1.040849
H	-2.868331	0.508952	-0.123661
O	1.096300	-1.748476	3.045504
H	1.909430	-1.249608	2.910012

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	F2	1.391138
B1	F4	1.385831
B1	F3	1.396782
B1	O5	1.503076
O5	H6	1.034831
O5	H7	1.043708
H8	O19	0.984374
H9	O17	0.962425
H10	O21	0.963210
O11	H15	0.996857
O11	H12	0.964462
O13	H16	0.988538
O13	H14	0.963825
O17	H18	0.964016
O19	H20	0.963460
O21	H22	0.963539

Solvation input


CPCM Dielectric	-0.07474810Eh
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	-781.72586878	Eh
Nuclear Repulsion	667.57905126	Eh
Electronic Energy	-1449.30492004	Eh
One Electron Energy	-2413.87388130	Eh
Two Electron Energy	964.56896126	Eh
Potential Energy	-1558.64881112	Eh
Kinetic Energy	776.92294234	Eh
Virial Ratio	2.00618199

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.45793	9.54634	-1.91160
y	-7.30394	5.75303	-1.55091
z	0.54188	1.36036	1.90224
μ [Debye]			7.90742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72586878	Eh
Dispersion correction	-0.00798021	Eh
Final Single Point Energy	-781.66384329	Eh
CPCM Dielectric	-0.0747481	Eh
Nuclear Repulsion	667.57905126	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/water CONF111_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498119
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