/6H2O/6Agua-BF3/water CONF76

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF76_orca
B	0.545998	0.827938	0.533157
F	0.282955	0.373323	1.823835
F	0.561073	2.218018	0.501917
F	1.766533	0.323653	0.097831
O	-0.580779	0.368209	-0.344650
H	-0.649493	-0.659599	-0.536080
H	-0.659582	0.868474	-1.247664
H	2.289815	1.367167	-2.511901
H	-2.425929	-3.679946	1.120532
H	-0.836095	-0.977681	2.810491
O	-0.741395	1.566985	-2.547149
H	0.189552	1.835122	-2.734746
O	-0.770525	-2.048571	-0.875606
H	-1.042727	-2.588224	-0.082236
H	-1.226212	2.391815	-2.420150
H	0.113033	-2.363687	-1.108837
O	-1.488885	-3.480364	1.216696
H	-1.433943	-2.861217	1.979573
O	1.881440	2.184629	-2.817997
H	1.977095	2.788451	-2.071686
O	-1.273953	-1.712394	3.261301
H	-0.593328	-2.077575	3.840812

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	1.390510
B1	F2	1.393455
B1	O5	1.500507
B1	F3	1.390513
O5	H7	1.035331
O5	H6	1.047739
H8	O19	0.963696
H9	O17	0.962877
H10	O21	0.966826
O11	H15	0.965153
O11	H12	0.986789
O13	H14	0.997374
O13	H16	0.966628
O17	H18	0.984044
O19	H20	0.964744
O21	H22	0.965630

Solvation input


CPCM Dielectric	-0.06505837Eh
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	-781.72534863	Eh
Nuclear Repulsion	651.04631116	Eh
Electronic Energy	-1432.77165979	Eh
One Electron Energy	-2381.46244094	Eh
Two Electron Energy	948.69078115	Eh
Potential Energy	-1558.64682717	Eh
Kinetic Energy	776.92147853	Eh
Virial Ratio	2.00618321

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.06674	6.88584	-0.18090
y	-9.33384	8.59441	-0.73943
z	-6.12932	5.49911	-0.63021
μ [Debye]			2.51193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72534863	Eh
Dispersion correction	-0.00756237	Eh
Final Single Point Energy	-781.66312976	Eh
CPCM Dielectric	-0.06505837	Eh
Nuclear Repulsion	651.04631116	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF76_orca
B	0.549105	0.830355	0.531018
F	0.309453	0.368058	1.827008
F	0.560119	2.219262	0.509051
F	1.763002	0.328090	0.074397
O	-0.580882	0.369672	-0.340698
H	-0.643925	-0.658993	-0.533638
H	-0.666013	0.870121	-1.243344
H	2.288246	1.372750	-2.505874
H	-2.428510	-3.676155	1.116293
H	-0.838792	-0.979020	2.808395
O	-0.747381	1.563857	-2.547723
H	0.188173	1.822174	-2.727250
O	-0.763497	-2.050596	-0.872302
H	-1.041961	-2.593016	-0.082660
H	-1.221282	2.393364	-2.418411
H	0.117898	-2.366765	-1.102066
O	-1.490893	-3.483140	1.215743
H	-1.437158	-2.865065	1.979747
O	1.874847	2.185277	-2.817496
H	1.981743	2.796896	-2.080686
O	-1.281342	-1.709893	3.257212
H	-0.606325	-2.072604	3.840592

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	1.390798
B1	F2	1.396690
B1	O5	1.499663
B1	F3	1.389124
O5	H7	1.035599
O5	H6	1.048500
H8	O19	0.963435
H9	O17	0.962430
H10	O21	0.965123
O11	H15	0.964046
O11	H12	0.987025
O13	H14	0.997645
O13	H16	0.964164
O17	H18	0.984178
O19	H20	0.963532
O21	H22	0.963088

Solvation input


CPCM Dielectric	-0.06499041Eh
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	-781.72544664	Eh
Nuclear Repulsion	651.01612047	Eh
Electronic Energy	-1432.74156712	Eh
One Electron Energy	-2381.38767278	Eh
Two Electron Energy	948.64610566	Eh
Potential Energy	-1558.65478963	Eh
Kinetic Energy	776.92934299	Eh
Virial Ratio	2.00617315

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.10810	6.92902	-0.17908
y	-9.33473	8.60866	-0.72607
z	-6.09332	5.47840	-0.61492
μ [Debye]			2.46093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72544664	Eh
Dispersion correction	-0.00756374	Eh
Final Single Point Energy	-781.66329564	Eh
CPCM Dielectric	-0.06499041	Eh
Nuclear Repulsion	651.01612047	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF76_orca
B	0.558280	0.831375	0.525179
F	0.349148	0.360340	1.828030
F	0.564151	2.218443	0.514921
F	1.762955	0.329895	0.040237
O	-0.583303	0.371349	-0.330129
H	-0.643241	-0.657924	-0.522345
H	-0.676740	0.868861	-1.233817
H	2.285401	1.378941	-2.491276
H	-2.434705	-3.670845	1.106146
H	-0.842671	-0.978376	2.801941
O	-0.752647	1.558805	-2.544605
H	0.185837	1.814148	-2.715480
O	-0.750684	-2.052585	-0.864269
H	-1.030706	-2.599653	-0.078206
H	-1.220674	2.391073	-2.415400
H	0.130085	-2.366419	-1.094065
O	-1.495801	-3.488568	1.213459
H	-1.445522	-2.867587	1.975459
O	1.865545	2.182033	-2.818886
H	1.982070	2.811162	-2.098516
O	-1.294195	-1.704200	3.248132
H	-0.627999	-2.065439	3.840538

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	1.392082
B1	F2	1.401082
B1	O5	1.498795
B1	F3	1.387118
O5	H7	1.035809
O5	H6	1.048781
H8	O19	0.963620
H9	O17	0.962435
H10	O21	0.964251
O11	H15	0.963542
O11	H12	0.987497
O13	H14	0.997793
O13	H16	0.962835
O17	H18	0.984271
O19	H20	0.963491
O21	H22	0.961902

Solvation input


CPCM Dielectric	-0.06494245Eh
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	-781.72544994	Eh
Nuclear Repulsion	651.09398373	Eh
Electronic Energy	-1432.81943367	Eh
One Electron Energy	-2381.53967031	Eh
Two Electron Energy	948.72023665	Eh
Potential Energy	-1558.65416816	Eh
Kinetic Energy	776.92871823	Eh
Virial Ratio	2.00617397

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.20916	7.01735	-0.19181
y	-9.30554	8.61644	-0.68909
z	-6.02274	5.42945	-0.59329
μ [Debye]			2.36214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72544994	Eh
Dispersion correction	-0.0075713	Eh
Final Single Point Energy	-781.66334151	Eh
CPCM Dielectric	-0.06494245	Eh
Nuclear Repulsion	651.09398373	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF76_orca
B	0.562501	0.829954	0.524065
F	0.356843	0.356843	1.826773
F	0.569815	2.216380	0.515535
F	1.764593	0.326801	0.034704
O	-0.583973	0.371553	-0.325211
H	-0.640708	-0.657329	-0.518373
H	-0.677218	0.868167	-1.228979
H	2.282362	1.381462	-2.486547
H	-2.436650	-3.669284	1.102322
H	-0.841638	-0.976750	2.797406
O	-0.754659	1.556849	-2.540987
H	0.183846	1.810832	-2.714988
O	-0.745420	-2.052002	-0.861594
H	-1.031021	-2.600150	-0.078219
H	-1.220934	2.390409	-2.411926
H	0.137200	-2.365388	-1.086804
O	-1.497250	-3.490241	1.211584
H	-1.446945	-2.868498	1.972887
O	1.861510	2.181269	-2.821031
H	1.978177	2.816953	-2.106445
O	-1.298663	-1.700248	3.242466
H	-0.637200	-2.062672	3.840304

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	1.391999
B1	F2	1.401134
B1	O5	1.498601
B1	F3	1.386472
O5	H7	1.035431
O5	H6	1.048393
H8	O19	0.963684
H9	O17	0.962532
H10	O21	0.964572
O11	H15	0.963790
O11	H12	0.987712
O13	H14	0.997853
O13	H16	0.963301
O17	H18	0.984214
O19	H20	0.963503
O21	H22	0.962442

Solvation input


CPCM Dielectric	-0.06493385Eh
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	-781.72554813	Eh
Nuclear Repulsion	651.30072076	Eh
Electronic Energy	-1433.02626889	Eh
One Electron Energy	-2381.95179416	Eh
Two Electron Energy	948.92552527	Eh
Potential Energy	-1558.65374231	Eh
Kinetic Energy	776.92819417	Eh
Virial Ratio	2.00617477

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.24639	7.05191	-0.19448
y	-9.27994	8.60439	-0.67554
z	-6.00643	5.42119	-0.58524
μ [Debye]			2.32500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72554813	Eh
Dispersion correction	-0.0075774	Eh
Final Single Point Energy	-781.66337112	Eh
CPCM Dielectric	-0.06493385	Eh
Nuclear Repulsion	651.30072076	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF76_orca
B	0.577049	0.821849	0.522634
F	0.386453	0.342476	1.824943
F	0.591703	2.206582	0.517712
F	1.768623	0.313398	0.014451
O	-0.587653	0.370911	-0.306454
H	-0.636543	-0.656832	-0.502022
H	-0.680513	0.863527	-1.211271
H	2.271624	1.389654	-2.473129
H	-2.446581	-3.662025	1.083120
H	-0.840044	-0.969480	2.776924
O	-0.760797	1.549773	-2.526822
H	0.176825	1.805966	-2.705528
O	-0.725268	-2.052374	-0.848746
H	-1.009803	-2.604972	-0.068465
H	-1.226886	2.384013	-2.398062
H	0.162972	-2.355588	-1.070942
O	-1.505982	-3.496462	1.207299
H	-1.460714	-2.867199	1.962540
O	1.847513	2.177870	-2.830987
H	1.965936	2.837050	-2.137507
O	-1.314969	-1.683290	3.221463
H	-0.668449	-2.049603	3.835352

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	1.391625
B1	F2	1.400762
B1	O5	1.499087
B1	F3	1.384819
O5	H6	1.047326
O5	H7	1.034402
H8	O19	0.963959
H9	O17	0.963098
H10	O21	0.965761
O11	H15	0.964248
O11	H12	0.988284
O13	H14	0.997579
O13	H16	0.964510
O17	H18	0.984078
O19	H20	0.964083
O21	H22	0.963864

Solvation input


CPCM Dielectric	-0.06495484Eh
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	-781.72582619	Eh
Nuclear Repulsion	652.03928251	Eh
Electronic Energy	-1433.76510870	Eh
One Electron Energy	-2383.41216618	Eh
Two Electron Energy	949.64705748	Eh
Potential Energy	-1558.65523503	Eh
Kinetic Energy	776.92940884	Eh
Virial Ratio	2.00617356

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.37974	7.17851	-0.20123
y	-9.16112	8.54834	-0.61278
z	-5.96748	5.39712	-0.57036
μ [Debye]			2.18847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72582619	Eh
Dispersion correction	-0.00760097	Eh
Final Single Point Energy	-781.66341878	Eh
CPCM Dielectric	-0.06495484	Eh
Nuclear Repulsion	652.03928251	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF76_orca
B	0.576487	0.820042	0.525110
F	0.384065	0.342016	1.826941
F	0.593503	2.205283	0.518602
F	1.767617	0.310495	0.017877
O	-0.587538	0.370415	-0.306211
H	-0.638079	-0.657385	-0.502104
H	-0.680108	0.863514	-1.210957
H	2.271587	1.390023	-2.476709
H	-2.445314	-3.662656	1.083761
H	-0.839912	-0.968267	2.775234
O	-0.760917	1.550578	-2.525679
H	0.176233	1.806570	-2.706794
O	-0.722735	-2.052644	-0.850778
H	-1.015386	-2.605136	-0.073071
H	-1.227253	2.384423	-2.396009
H	0.167059	-2.356423	-1.064996
O	-1.505349	-3.494827	1.206807
H	-1.459816	-2.865810	1.962195
O	1.847776	2.178802	-2.832553
H	1.964624	2.835711	-2.137540
O	-1.314392	-1.681577	3.220324
H	-0.667653	-2.047901	3.833047

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	1.391299
B1	F2	1.400107
B1	O5	1.499404
B1	F3	1.385361
O5	H6	1.047522
O5	H7	1.034544
H8	O19	0.963542
H9	O17	0.962726
H10	O21	0.965426
O11	H15	0.964148
O11	H12	0.988223
O13	H14	0.997858
O13	H16	0.964316
O17	H18	0.984046
O19	H20	0.963445
O21	H22	0.963273

Solvation input


CPCM Dielectric	-0.06488579Eh
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	-781.72589487	Eh
Nuclear Repulsion	652.07770226	Eh
Electronic Energy	-1433.80359714	Eh
One Electron Energy	-2383.48576065	Eh
Two Electron Energy	949.68216351	Eh
Potential Energy	-1558.65921758	Eh
Kinetic Energy	776.93332270	Eh
Virial Ratio	2.00616858

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.38065	7.17176	-0.20889
y	-9.15172	8.53374	-0.61798
z	-5.98347	5.41463	-0.56884
μ [Debye]			2.19996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72589487	Eh
Dispersion correction	-0.007601	Eh
Final Single Point Energy	-781.66348947	Eh
CPCM Dielectric	-0.06488579	Eh
Nuclear Repulsion	652.07770226	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF76_orca
B	0.579007	0.814939	0.529905
F	0.393488	0.334788	1.831692
F	0.598728	2.200894	0.525492
F	1.765791	0.304594	0.013998
O	-0.588543	0.368323	-0.299457
H	-0.636028	-0.659522	-0.498807
H	-0.683304	0.862877	-1.203548
H	2.270293	1.393520	-2.470694
H	-2.446948	-3.655821	1.075980
H	-0.834742	-0.964833	2.766009
O	-0.765218	1.550260	-2.518314
H	0.172010	1.801635	-2.705795
O	-0.713728	-2.054973	-0.849917
H	-1.012319	-2.609173	-0.075443
H	-1.228009	2.385646	-2.387280
H	0.177626	-2.356195	-1.057603
O	-1.506682	-3.495640	1.205949
H	-1.460851	-2.864761	1.959724
O	1.843285	2.175091	-2.839007
H	1.961937	2.845317	-2.156368
O	-1.319103	-1.672046	3.209259
H	-0.682220	-2.039548	3.830548

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	1.391067
B1	F2	1.399861
B1	O5	1.500160
B1	F3	1.386102
O5	H6	1.048075
O5	H7	1.034864
H8	O19	0.963765
H9	O17	0.962627
H10	O21	0.965001
O11	H15	0.963958
O11	H12	0.988299
O13	H14	0.998050
O13	H16	0.963525
O17	H18	0.984015
O19	H20	0.963990
O21	H22	0.962641

Solvation input


CPCM Dielectric	-0.06486619Eh
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	-781.72591252	Eh
Nuclear Repulsion	652.26833255	Eh
Electronic Energy	-1433.99424508	Eh
One Electron Energy	-2383.86806378	Eh
Two Electron Energy	949.87381870	Eh
Potential Energy	-1558.65616601	Eh
Kinetic Energy	776.93025349	Eh
Virial Ratio	2.00617257

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.40933	7.20057	-0.20877
y	-9.09450	8.50290	-0.59161
z	-6.00911	5.44189	-0.56723
μ [Debye]			2.14977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72591252	Eh
Dispersion correction	-0.00760591	Eh
Final Single Point Energy	-781.66344537	Eh
CPCM Dielectric	-0.06486619	Eh
Nuclear Repulsion	652.26833255	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF76_orca
B	0.580947	0.807916	0.533995
F	0.397068	0.327801	1.835031
F	0.604402	2.194457	0.530997
F	1.764244	0.294755	0.014457
O	-0.589672	0.364438	-0.293719
H	-0.634083	-0.663218	-0.497010
H	-0.685056	0.861470	-1.196611
H	2.267519	1.396448	-2.468891
H	-2.449771	-3.650135	1.068287
H	-0.823810	-0.962473	2.755084
O	-0.769580	1.550995	-2.509142
H	0.166900	1.800929	-2.700812
O	-0.703460	-2.058698	-0.850185
H	-1.005094	-2.611913	-0.076682
H	-1.230686	2.386553	-2.374432
H	0.193300	-2.352620	-1.045380
O	-1.509689	-3.494959	1.204029
H	-1.465197	-2.858200	1.953223
O	1.839473	2.171962	-2.848073
H	1.957987	2.852085	-2.176015
O	-1.322333	-1.661336	3.196798
H	-0.698971	-2.030733	3.831178

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	1.390484
B1	F2	1.398934
B1	O5	1.500711
B1	F3	1.386743
O5	H6	1.048512
O5	H7	1.035062
H8	O19	0.963548
H9	O17	0.962424
H10	O21	0.965425
O11	H15	0.963806
O11	H12	0.988028
O13	H14	0.997666
O13	H16	0.963675
O17	H18	0.984242
O19	H20	0.963470
O21	H22	0.963054

Solvation input


CPCM Dielectric	-0.06495824Eh
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	-781.72604988	Eh
Nuclear Repulsion	652.59410574	Eh
Electronic Energy	-1434.32015562	Eh
One Electron Energy	-2384.50582611	Eh
Two Electron Energy	950.18567049	Eh
Potential Energy	-1558.65807977	Eh
Kinetic Energy	776.93202989	Eh
Virial Ratio	2.00617045

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.42564	7.22117	-0.20447
y	-9.01965	8.46052	-0.55913
z	-6.02878	5.47041	-0.55838
μ [Debye]			2.07468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72604988	Eh
Dispersion correction	-0.00761455	Eh
Final Single Point Energy	-781.66346278	Eh
CPCM Dielectric	-0.06495824	Eh
Nuclear Repulsion	652.59410574	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF76_orca
B	0.580947	0.807916	0.533995
F	0.397068	0.327801	1.835031
F	0.604402	2.194457	0.530997
F	1.764244	0.294755	0.014457
O	-0.589672	0.364438	-0.293719
H	-0.634083	-0.663218	-0.497010
H	-0.685056	0.861470	-1.196611
H	2.267519	1.396448	-2.468891
H	-2.449771	-3.650135	1.068287
H	-0.823810	-0.962473	2.755084
O	-0.769580	1.550995	-2.509142
H	0.166900	1.800929	-2.700812
O	-0.703460	-2.058698	-0.850185
H	-1.005094	-2.611913	-0.076682
H	-1.230686	2.386553	-2.374432
H	0.193300	-2.352620	-1.045380
O	-1.509689	-3.494959	1.204029
H	-1.465197	-2.858200	1.953223
O	1.839473	2.171962	-2.848073
H	1.957987	2.852085	-2.176015
O	-1.322333	-1.661336	3.196798
H	-0.698971	-2.030733	3.831178

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	1.390484
B1	F2	1.398934
B1	O5	1.500711
B1	F3	1.386743
O5	H6	1.048512
O5	H7	1.035062
H8	O19	0.963548
H9	O17	0.962424
H10	O21	0.965425
O11	H15	0.963806
O11	H12	0.988028
O13	H14	0.997666
O13	H16	0.963675
O17	H18	0.984242
O19	H20	0.963470
O21	H22	0.963054

Solvation input


CPCM Dielectric	-0.06495789Eh
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	-781.72605750	Eh
Nuclear Repulsion	652.59410574	Eh
Electronic Energy	-1434.32016325	Eh
One Electron Energy	-2384.50611922	Eh
Two Electron Energy	950.18595597	Eh
Potential Energy	-1558.65859641	Eh
Kinetic Energy	776.93253891	Eh
Virial Ratio	2.00616980

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.42564	7.22115	-0.20450
y	-9.01965	8.46057	-0.55908
z	-6.02878	5.47027	-0.55851
μ [Debye]			2.07484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.7260575	Eh
Dispersion correction	-0.00761455	Eh
Final Single Point Energy	-781.6634704	Eh
CPCM Dielectric	-0.06495789	Eh
Nuclear Repulsion	652.59410574	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/water CONF76_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498149
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 )

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