/6H2O/6Agua-BF3/basicity/water CONF2

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF2_orca
B	-0.757951	0.511686	0.372405
F	-0.620371	-0.813928	0.858886
F	-0.267123	1.390800	1.345539
F	-0.007888	0.670229	-0.815374
O	-2.164369	0.786865	-0.004595
H	-2.782919	-0.146240	-0.806909
H	1.761283	0.630261	-0.854996
H	1.774026	-1.427861	1.216890
H	2.150530	2.819917	1.127243
H	-2.382583	-3.602935	-0.521043
O	2.707164	0.600284	-0.588507
H	2.877822	1.504469	-0.087828
O	-3.267662	-0.909434	-1.391182
H	-2.713059	-1.782153	-1.302003
H	2.760765	-0.171664	0.111262
H	-3.243914	-0.641979	-2.320797
O	2.990966	2.751944	0.650652
H	2.970337	3.466012	-0.002000
O	2.718818	-1.257803	1.089421
H	3.040665	-0.890914	1.920821
O	-1.885337	-2.990628	-1.076630
H	-1.140198	-2.688697	-0.538057
H	-2.749475	0.921179	0.766636

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	1.400265
B1	F2	1.418748
B1	O5	1.481845
B1	F4	1.413701
O5	H23	0.977336
H6	O13	1.076483
H7	O11	0.983161
H8	O19	0.968401
H9	O17	0.968551
H10	O21	0.964806
O11	H15	1.043290
O11	H12	1.047547
O13	H14	1.037871
O13	H16	0.967616
O17	H18	0.967612
O19	H20	0.964064
O21	H22	0.967706

Solvation input


CPCM Dielectric	-0.14721297Eh
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	-782.16226023	Eh
Nuclear Repulsion	668.96751740	Eh
Electronic Energy	-1451.12977763	Eh
One Electron Energy	-2402.59738252	Eh
Two Electron Energy	951.46760489	Eh
Potential Energy	-1559.26559120	Eh
Kinetic Energy	777.10333097	Eh
Virial Ratio	2.00650998

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.85916	-4.18022	-0.32106
y	-3.98267	3.51349	-0.46919
z	-3.19382	2.99016	-0.20366
μ [Debye]			1.53499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16226023	Eh
Dispersion correction	-0.00789458	Eh
Final Single Point Energy	-782.09996985	Eh
CPCM Dielectric	-0.14721297	Eh
Nuclear Repulsion	668.9675174	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF2_orca
B	-0.752059	0.509552	0.365557
F	-0.580249	-0.801579	0.859957
F	-0.282078	1.414357	1.316824
F	-0.013216	0.652716	-0.829884
O	-2.156244	0.774837	0.007078
H	-2.787054	-0.149801	-0.796021
H	1.751831	0.624549	-0.855571
H	1.780680	-1.443550	1.228542
H	2.158478	2.843627	1.135820
H	-2.383505	-3.603065	-0.529470
O	2.696233	0.599794	-0.588659
H	2.862037	1.499763	-0.080917
O	-3.267589	-0.905468	-1.392937
H	-2.723133	-1.783542	-1.295870
H	2.754333	-0.177286	0.105761
H	-3.231109	-0.634723	-2.322694
O	2.987309	2.754826	0.646668
H	2.972078	3.474402	0.002538
O	2.719336	-1.258555	1.093565
H	3.031771	-0.894922	1.930833
O	-1.890309	-2.989650	-1.087088
H	-1.152801	-2.688208	-0.541517
H	-2.725216	0.911321	0.777310

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	1.394440
B1	F2	1.411742
B1	O5	1.473302
B1	F4	1.412609
O5	H23	0.967272
H6	O13	1.076223
H7	O11	0.981708
H8	O19	0.966187
H9	O17	0.966497
H10	O21	0.964603
O11	H15	1.043766
O11	H12	1.046536
O13	H14	1.037723
O13	H16	0.969062
O17	H18	0.965880
O19	H20	0.964812
O21	H22	0.965626

Solvation input


CPCM Dielectric	-0.14670422Eh
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	-782.16347566	Eh
Nuclear Repulsion	669.91416549	Eh
Electronic Energy	-1452.07764115	Eh
One Electron Energy	-2404.49538103	Eh
Two Electron Energy	952.41773988	Eh
Potential Energy	-1559.34773214	Eh
Kinetic Energy	777.18425648	Eh
Virial Ratio	2.00640674

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.80972	-4.14648	-0.33676
y	-4.01963	3.52015	-0.49948
z	-3.06190	2.93314	-0.12877
μ [Debye]			1.56577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16347566	Eh
Dispersion correction	-0.0078956	Eh
Final Single Point Energy	-782.10099865	Eh
CPCM Dielectric	-0.14670422	Eh
Nuclear Repulsion	669.91416549	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF2_orca
B	-0.744665	0.506384	0.358141
F	-0.551588	-0.790110	0.865859
F	-0.278535	1.437527	1.280783
F	-0.022190	0.620092	-0.852135
O	-2.148796	0.759131	0.021094
H	-2.786086	-0.156345	-0.787553
H	1.733830	0.609667	-0.855062
H	1.788160	-1.464148	1.236083
H	2.176525	2.874968	1.150350
H	-2.389649	-3.603605	-0.535707
O	2.676933	0.598670	-0.583072
H	2.834637	1.509433	-0.095219
O	-3.266279	-0.902342	-1.395242
H	-2.720836	-1.779892	-1.303443
H	2.739694	-0.162099	0.128272
H	-3.225018	-0.621872	-2.322373
O	2.989762	2.759339	0.640786
H	2.981736	3.487565	0.007268
O	2.722285	-1.262511	1.097262
H	3.022595	-0.906454	1.942922
O	-1.898603	-2.991946	-1.097585
H	-1.162763	-2.694885	-0.547979
H	-2.701638	0.902800	0.796359

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	1.391249
B1	F2	1.405686
B1	O5	1.465969
B1	F4	1.414096
O5	H23	0.962970
H6	O13	1.075352
H7	O11	0.981602
H8	O19	0.965670
H9	O17	0.966633
H10	O21	0.964863
O11	H15	1.043417
O11	H12	1.045160
O13	H14	1.037318
O13	H16	0.969504
O17	H18	0.965258
O19	H20	0.965455
O21	H22	0.965284

Solvation input


CPCM Dielectric	-0.14630541Eh
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	-782.16398682	Eh
Nuclear Repulsion	670.69686733	Eh
Electronic Energy	-1452.86085415	Eh
One Electron Energy	-2406.08153514	Eh
Two Electron Energy	953.22068099	Eh
Potential Energy	-1559.38796750	Eh
Kinetic Energy	777.22398068	Eh
Virial Ratio	2.00635596

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.75198	-4.11230	-0.36032
y	-3.99259	3.51604	-0.47655
z	-2.90914	2.86225	-0.04689
μ [Debye]			1.52324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16398682	Eh
Dispersion correction	-0.00789723	Eh
Final Single Point Energy	-782.1013665	Eh
CPCM Dielectric	-0.14630541	Eh
Nuclear Repulsion	670.69686733	Eh

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Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF2_orca
B	-0.738884	0.498896	0.353136
F	-0.536752	-0.787948	0.874553
F	-0.261213	1.444590	1.254080
F	-0.032219	0.589724	-0.871903
O	-2.144880	0.745941	0.032578
H	-2.786238	-0.160471	-0.782669
H	1.714599	0.615598	-0.845200
H	1.793280	-1.476843	1.243667
H	2.192481	2.907413	1.157673
H	-2.394124	-3.603389	-0.544230
O	2.658897	0.602997	-0.575672
H	2.821594	1.502739	-0.072158
O	-3.266941	-0.897677	-1.399483
H	-2.726487	-1.778716	-1.308776
H	2.728743	-0.173653	0.117349
H	-3.216263	-0.610361	-2.324104
O	2.994008	2.771213	0.634009
H	2.988070	3.494548	-0.004656
O	2.724850	-1.260880	1.105319
H	3.014177	-0.900049	1.953120
O	-1.903815	-2.990948	-1.106419
H	-1.166283	-2.699992	-0.555002
H	-2.687096	0.896604	0.814553

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	1.390758
B1	F2	1.403104
B1	O5	1.463084
B1	F4	1.417161
O5	H23	0.963422
H6	O13	1.074713
H7	O11	0.982091
H8	O19	0.966231
H9	O17	0.967068
H10	O21	0.965165
O11	H12	1.043807
O11	H15	1.043236
O13	H14	1.037568
O13	H16	0.969558
O17	H18	0.964957
O19	H20	0.965751
O21	H22	0.965748

Solvation input


CPCM Dielectric	-0.14570095Eh
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	-782.16418094	Eh
Nuclear Repulsion	671.05504506	Eh
Electronic Energy	-1453.21922601	Eh
One Electron Energy	-2406.82232527	Eh
Two Electron Energy	953.60309926	Eh
Potential Energy	-1559.38876529	Eh
Kinetic Energy	777.22458434	Eh
Virial Ratio	2.00635543

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.70037	-4.08305	-0.38269
y	-3.93523	3.46205	-0.47318
z	-2.80601	2.80723	0.00122
μ [Debye]			1.54684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16418094	Eh
Dispersion correction	-0.00790172	Eh
Final Single Point Energy	-782.10151159	Eh
CPCM Dielectric	-0.14570095	Eh
Nuclear Repulsion	671.05504506	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF2_orca
B	-0.735098	0.489074	0.348241
F	-0.529321	-0.793160	0.879448
F	-0.240842	1.438903	1.236399
F	-0.041943	0.569940	-0.888150
O	-2.143847	0.737126	0.040399
H	-2.790048	-0.161314	-0.779248
H	1.696372	0.615510	-0.834843
H	1.796207	-1.485398	1.247831
H	2.207671	2.926751	1.158256
H	-2.399606	-3.602000	-0.550721
O	2.642060	0.606009	-0.566456
H	2.809523	1.510118	-0.074183
O	-3.267273	-0.894006	-1.403566
H	-2.729318	-1.776978	-1.313225
H	2.717090	-0.164869	0.131597
H	-3.208094	-0.601201	-2.325900
O	3.002648	2.779287	0.629352
H	3.000485	3.499008	-0.013755
O	2.726275	-1.260571	1.111809
H	3.010597	-0.898780	1.960724
O	-1.907177	-2.990076	-1.111772
H	-1.167092	-2.704226	-0.560543
H	-2.679767	0.890157	0.828026

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	1.391147
B1	F2	1.403086
B1	O5	1.463171
B1	F4	1.419741
O5	H23	0.964876
H6	O13	1.074409
H7	O11	0.983081
H8	O19	0.966476
H9	O17	0.966164
H10	O21	0.965254
O11	H12	1.042972
O11	H15	1.042670
O13	H14	1.037881
O13	H16	0.969503
O17	H18	0.965189
O19	H20	0.965603
O21	H22	0.966069

Solvation input


CPCM Dielectric	-0.14549522Eh
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	-782.16430246	Eh
Nuclear Repulsion	671.28122326	Eh
Electronic Energy	-1453.44552572	Eh
One Electron Energy	-2407.28584592	Eh
Two Electron Energy	953.84032020	Eh
Potential Energy	-1559.38087026	Eh
Kinetic Energy	777.21656780	Eh
Virial Ratio	2.00636597

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.65803	-4.06280	-0.40477
y	-3.84119	3.39976	-0.44144
z	-2.73112	2.76080	0.02968
μ [Debye]			1.52421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16430246	Eh
Dispersion correction	-0.00790936	Eh
Final Single Point Energy	-782.10161656	Eh
CPCM Dielectric	-0.14549522	Eh
Nuclear Repulsion	671.28122326	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF2_orca
B	-0.731112	0.476108	0.340628
F	-0.520093	-0.802049	0.880814
F	-0.216475	1.431036	1.212415
F	-0.057677	0.549477	-0.910028
O	-2.144128	0.725929	0.052677
H	-2.790447	-0.164117	-0.774384
H	1.665040	0.619472	-0.815189
H	1.801673	-1.498866	1.256074
H	2.236411	2.959444	1.160272
H	-2.411796	-3.600469	-0.558953
O	2.613514	0.611078	-0.551939
H	2.793496	1.518033	-0.071859
O	-3.264857	-0.889994	-1.407762
H	-2.725424	-1.772737	-1.323880
H	2.698161	-0.156241	0.147673
H	-3.197944	-0.586588	-2.325859
O	3.020024	2.791864	0.620678
H	3.022371	3.502359	-0.033161
O	2.728646	-1.259074	1.123329
H	3.006740	-0.892466	1.971925
O	-1.914349	-2.992656	-1.120004
H	-1.169978	-2.712862	-0.571408
H	-2.672305	0.872569	0.847600

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	1.391672
B1	F2	1.403572
B1	O5	1.463537
B1	F4	1.422335
O5	H23	0.965597
H6	O13	1.073839
H7	O11	0.984365
H8	O19	0.966644
H9	O17	0.966071
H10	O21	0.965230
O11	H12	1.041843
O11	H15	1.041826
O13	H14	1.037911
O13	H16	0.969244
O17	H18	0.965564
O19	H20	0.965325
O21	H22	0.966090

Solvation input


CPCM Dielectric	-0.14528811Eh
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	-782.16442786	Eh
Nuclear Repulsion	671.56468117	Eh
Electronic Energy	-1453.72910903	Eh
One Electron Energy	-2407.85549577	Eh
Two Electron Energy	954.12638674	Eh
Potential Energy	-1559.37225267	Eh
Kinetic Energy	777.20782481	Eh
Virial Ratio	2.00637745

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.62316	-4.04346	-0.42030
y	-3.72608	3.32139	-0.40469
z	-2.62069	2.68769	0.06700
μ [Debye]			1.49278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16442786	Eh
Dispersion correction	-0.00791954	Eh
Final Single Point Energy	-782.10166819	Eh
CPCM Dielectric	-0.14528811	Eh
Nuclear Repulsion	671.56468117	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF2_orca
B	-0.733158	0.478903	0.342011
F	-0.523288	-0.802528	0.875859
F	-0.222927	1.430311	1.219057
F	-0.056042	0.560687	-0.904005
O	-2.145996	0.728281	0.051717
H	-2.788629	-0.164287	-0.775043
H	1.665025	0.619927	-0.815591
H	1.802093	-1.497731	1.257719
H	2.238857	2.957040	1.156642
H	-2.411992	-3.601703	-0.559768
O	2.613419	0.610854	-0.552087
H	2.795156	1.518486	-0.073989
O	-3.264363	-0.890184	-1.407661
H	-2.728737	-1.775146	-1.321319
H	2.697632	-0.155196	0.148511
H	-3.195057	-0.588191	-2.325955
O	3.023553	2.790421	0.619873
H	3.026968	3.500234	-0.034693
O	2.728550	-1.258275	1.123965
H	3.009688	-0.891935	1.971478
O	-1.914477	-2.993528	-1.120157
H	-1.169681	-2.713223	-0.572760
H	-2.677105	0.866031	0.845859

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	1.390943
B1	F2	1.403960
B1	O5	1.463752
B1	F4	1.420468
O5	H23	0.965253
H6	O13	1.073990
H7	O11	0.984362
H8	O19	0.966205
H9	O17	0.965210
H10	O21	0.965108
O11	H12	1.041826
O11	H15	1.041519
O13	H14	1.038031
O13	H16	0.969158
O17	H18	0.965558
O19	H20	0.965154
O21	H22	0.965886

Solvation input


CPCM Dielectric	-0.14541111Eh
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	-782.16446702	Eh
Nuclear Repulsion	671.51935940	Eh
Electronic Energy	-1453.68382642	Eh
One Electron Energy	-2407.75860031	Eh
Two Electron Energy	954.07477389	Eh
Potential Energy	-1559.38118430	Eh
Kinetic Energy	777.21671728	Eh
Virial Ratio	2.00636598

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.64663	-4.05507	-0.40844
y	-3.76044	3.33973	-0.42071
z	-2.64272	2.69926	0.05653
μ [Debye]			1.49733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16446702	Eh
Dispersion correction	-0.00791657	Eh
Final Single Point Energy	-782.10169524	Eh
CPCM Dielectric	-0.14541111	Eh
Nuclear Repulsion	671.5193594	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF2_orca
B	-0.736459	0.480002	0.344621
F	-0.524917	-0.803096	0.874786
F	-0.227796	1.433097	1.219912
F	-0.060789	0.565190	-0.900291
O	-2.150416	0.725361	0.057396
H	-2.792693	-0.165722	-0.771314
H	1.650860	0.622276	-0.809023
H	1.808035	-1.506543	1.264549
H	2.260782	2.972735	1.155503
H	-2.419258	-3.603137	-0.566617
O	2.600495	0.611908	-0.548911
H	2.790461	1.519873	-0.075969
O	-3.261348	-0.890687	-1.411748
H	-2.725544	-1.775512	-1.326293
H	2.688943	-0.152205	0.151995
H	-3.184477	-0.582506	-2.327625
O	3.038125	2.792402	0.611066
H	3.044885	3.499026	-0.046697
O	2.731053	-1.254546	1.130525
H	3.010394	-0.885991	1.977801
O	-1.917728	-2.998132	-1.126610
H	-1.170963	-2.721137	-0.580735
H	-2.682159	0.846571	0.853332

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	1.390418
B1	F2	1.404338
B1	O5	1.463548
B1	F4	1.419011
O5	H23	0.964861
H6	O13	1.074880
H7	O11	0.984669
H8	O19	0.966140
H9	O17	0.966020
H10	O21	0.964964
O11	H12	1.041231
O11	H15	1.040654
O13	H14	1.037932
O13	H16	0.969389
O17	H18	0.965409
O19	H20	0.965267
O21	H22	0.965590

Solvation input


CPCM Dielectric	-0.14547141Eh
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	-782.16446654	Eh
Nuclear Repulsion	671.33586223	Eh
Electronic Energy	-1453.50032877	Eh
One Electron Energy	-2407.40715158	Eh
Two Electron Energy	953.90682281	Eh
Potential Energy	-1559.38406978	Eh
Kinetic Energy	777.21960325	Eh
Virial Ratio	2.00636225

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.68564	-4.07638	-0.39074
y	-3.77926	3.35205	-0.42722
z	-2.65150	2.71197	0.06047
μ [Debye]			1.47961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16446654	Eh
Dispersion correction	-0.00790763	Eh
Final Single Point Energy	-782.10171914	Eh
CPCM Dielectric	-0.14547141	Eh
Nuclear Repulsion	671.33586223	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF2_orca
B	-0.742489	0.483020	0.351866
F	-0.529442	-0.802360	0.876445
F	-0.237667	1.433546	1.231662
F	-0.064459	0.573771	-0.890740
O	-2.156844	0.725655	0.062663
H	-2.786359	-0.167506	-0.773517
H	1.642725	0.625860	-0.803614
H	1.813007	-1.509793	1.271952
H	2.275324	2.981291	1.147804
H	-2.424720	-3.606134	-0.572436
O	2.594092	0.612061	-0.549227
H	2.791410	1.519047	-0.077530
O	-3.257358	-0.889743	-1.415893
H	-2.725017	-1.776696	-1.331278
H	2.684899	-0.151481	0.151192
H	-3.176421	-0.579511	-2.330523
O	3.049442	2.792673	0.602383
H	3.060391	3.497345	-0.057387
O	2.733211	-1.250567	1.135059
H	3.012542	-0.879979	1.981417
O	-1.921889	-3.002406	-1.132566
H	-1.173420	-2.728350	-0.587577
H	-2.691473	0.829466	0.859489

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	1.390103
B1	F2	1.404555
B1	O5	1.463868
B1	F4	1.418460
O5	H23	0.965161
H6	O13	1.075227
H7	O11	0.984887
H8	O19	0.965771
H9	O17	0.965567
H10	O21	0.964921
O11	H12	1.041180
O11	H15	1.040110
O13	H14	1.037898
O13	H16	0.969197
O17	H18	0.965391
O19	H20	0.965237
O21	H22	0.965570

Solvation input


CPCM Dielectric	-0.14567372Eh
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	-782.16440680	Eh
Nuclear Repulsion	670.94589385	Eh
Electronic Energy	-1453.11030064	Eh
One Electron Energy	-2406.63826387	Eh
Two Electron Energy	953.52796323	Eh
Potential Energy	-1559.38732301	Eh
Kinetic Energy	777.22291622	Eh
Virial Ratio	2.00635788

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.74775	-4.11016	-0.36240
y	-3.81503	3.37033	-0.44470
z	-2.71505	2.75851	0.04346
μ [Debye]			1.46233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.1644068	Eh
Dispersion correction	-0.00789497	Eh
Final Single Point Energy	-782.10173555	Eh
CPCM Dielectric	-0.14567372	Eh
Nuclear Repulsion	670.94589385	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF2_orca
B	-0.742489	0.483020	0.351866
F	-0.529442	-0.802360	0.876445
F	-0.237667	1.433546	1.231662
F	-0.064459	0.573771	-0.890740
O	-2.156844	0.725655	0.062663
H	-2.786359	-0.167506	-0.773517
H	1.642725	0.625860	-0.803614
H	1.813007	-1.509793	1.271952
H	2.275324	2.981291	1.147804
H	-2.424720	-3.606134	-0.572436
O	2.594092	0.612061	-0.549227
H	2.791410	1.519047	-0.077530
O	-3.257358	-0.889743	-1.415893
H	-2.725017	-1.776696	-1.331278
H	2.684899	-0.151481	0.151192
H	-3.176421	-0.579511	-2.330523
O	3.049442	2.792673	0.602383
H	3.060391	3.497345	-0.057387
O	2.733211	-1.250567	1.135059
H	3.012542	-0.879979	1.981417
O	-1.921889	-3.002406	-1.132566
H	-1.173420	-2.728350	-0.587577
H	-2.691473	0.829466	0.859489

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	1.390103
B1	F2	1.404555
B1	O5	1.463868
B1	F4	1.418460
O5	H23	0.965161
H6	O13	1.075227
H7	O11	0.984887
H8	O19	0.965771
H9	O17	0.965567
H10	O21	0.964921
O11	H12	1.041180
O11	H15	1.040110
O13	H14	1.037898
O13	H16	0.969197
O17	H18	0.965391
O19	H20	0.965237
O21	H22	0.965570

Solvation input


CPCM Dielectric	-0.14567375Eh
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	-782.16440533	Eh
Nuclear Repulsion	670.94589385	Eh
Electronic Energy	-1453.11029918	Eh
One Electron Energy	-2406.63833991	Eh
Two Electron Energy	953.52804073	Eh
Potential Energy	-1559.38725359	Eh
Kinetic Energy	777.22284826	Eh
Virial Ratio	2.00635797

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.74775	-4.11027	-0.36251
y	-3.81503	3.37035	-0.44468
z	-2.71505	2.75860	0.04354
μ [Debye]			1.46249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16440533	Eh
Dispersion correction	-0.00789497	Eh
Final Single Point Energy	-782.10173408	Eh
CPCM Dielectric	-0.14567375	Eh
Nuclear Repulsion	670.94589385	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF2_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498226
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