/6H2O/6Agua-BF3/gas CONF95

Title:	/6H2O/6Agua-BF3/gas CONF95_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498708
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 )

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF95_orca
B	0.844380	-0.398169	0.597893
F	2.039717	0.314604	0.590461
F	1.025749	-1.693671	0.161115
F	0.249499	-0.362012	1.849349
O	-0.105422	0.324069	-0.369344
H	0.333698	0.660960	-1.225214
H	-0.950930	-0.227844	-0.605874
H	1.928690	0.618092	-2.446153
H	-4.641019	0.314449	0.646658
H	-1.673466	1.994284	1.413783
O	-2.160689	-1.010872	-0.878235
H	-2.880294	-0.745035	-0.243261
O	3.309961	-0.253326	-1.927455
H	3.128457	-1.194664	-1.996494
H	-1.982904	-1.941161	-0.720017
H	3.250811	-0.070112	-0.980120
O	-3.869872	-0.185100	0.919176
H	-3.302419	0.426973	1.437481
O	1.068813	1.100139	-2.497463
H	1.287445	2.034577	-2.500797
O	-2.034707	1.424077	2.095605
H	-1.306519	0.822300	2.294776

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	1.386122
B1	F2	1.391737
B1	F3	1.379128
B1	O5	1.536001
O5	H7	1.037033
O5	H6	1.019233
H8	O19	0.987112
H9	O17	0.958375
H10	O21	0.959433
O11	H15	0.960249
O11	H12	0.995838
O13	H16	0.966700
O13	H14	0.961159
O17	H18	0.982485
O19	H20	0.959680
O21	H22	0.965434

Total SCF energy

	Value	Units
Total Energy	-781.68704892	Eh
Nuclear Repulsion	667.67946676	Eh
Electronic Energy	-1449.36651568	Eh
One Electron Energy	-2414.12922548	Eh
Two Electron Energy	964.76270980	Eh
Potential Energy	-1558.69565291	Eh
Kinetic Energy	777.00860399	Eh
Virial Ratio	2.00602110

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.35657	9.62298	-0.73359
y	5.00675	-4.25434	0.75241
z	-7.89448	6.82151	-1.07298
μ [Debye]			3.81739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68704892	Eh
Dispersion correction	-0.00808045	Eh
Final Single Point Energy	-781.61997391	Eh
Nuclear Repulsion	667.67946676	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF95_orca
B	0.843608	-0.398821	0.598059
F	2.037948	0.314959	0.592125
F	1.026747	-1.694040	0.159972
F	0.247550	-0.365423	1.849065
O	-0.105535	0.323412	-0.369276
H	0.333546	0.661407	-1.224847
H	-0.951752	-0.227379	-0.606414
H	1.929382	0.620270	-2.445231
H	-4.639318	0.314563	0.647654
H	-1.673275	1.996061	1.414187
O	-2.160473	-1.011428	-0.879208
H	-2.880186	-0.745088	-0.244437
O	3.310068	-0.252795	-1.925045
H	3.132107	-1.194212	-1.997431
H	-1.981385	-1.941506	-0.719098
H	3.244200	-0.072995	-0.978173
O	-3.867781	-0.184981	0.919045
H	-3.299965	0.427997	1.436281
O	1.068061	1.099771	-2.497539
H	1.284463	2.034859	-2.504746
O	-2.034061	1.424615	2.095881
H	-1.304972	0.823318	2.295071

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	1.386152
B1	F2	1.391390
B1	F3	1.379512
B1	O5	1.535653
O5	H7	1.037154
O5	H6	1.019330
H8	O19	0.987183
H9	O17	0.958367
H10	O21	0.959908
O11	H15	0.960600
O11	H12	0.995921
O13	H16	0.966040
O13	H14	0.960820
O17	H18	0.982695
O19	H20	0.959829
O21	H22	0.965819

Total SCF energy

	Value	Units
Total Energy	-781.68708983	Eh
Nuclear Repulsion	667.73575048	Eh
Electronic Energy	-1449.42284031	Eh
One Electron Energy	-2414.24190314	Eh
Two Electron Energy	964.81906284	Eh
Potential Energy	-1558.69532939	Eh
Kinetic Energy	777.00823956	Eh
Virial Ratio	2.00602162

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.35117	9.61495	-0.73623
y	5.01789	-4.25914	0.75875
z	-7.89795	6.82250	-1.07544
μ [Debye]			3.83323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68708983	Eh
Dispersion correction	-0.00808142	Eh
Final Single Point Energy	-781.61999734	Eh
Nuclear Repulsion	667.73575048	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF95_orca
B	0.841178	-0.400695	0.597551
F	2.033484	0.315259	0.594841
F	1.028133	-1.695366	0.156742
F	0.242784	-0.373357	1.847703
O	-0.106718	0.321365	-0.369633
H	0.331881	0.661140	-1.224898
H	-0.953356	-0.228820	-0.607902
H	1.926536	0.621153	-2.445940
H	-4.633438	0.317590	0.650448
H	-1.671529	2.000722	1.415039
O	-2.160547	-1.012577	-0.882140
H	-2.879130	-0.746904	-0.245568
O	3.308111	-0.248649	-1.916721
H	3.140807	-1.191044	-1.998375
H	-1.977474	-1.941851	-0.719451
H	3.231462	-0.078050	-0.969395
O	-3.861890	-0.183801	0.918476
H	-3.292652	0.428263	1.436126
O	1.064877	1.100125	-2.497873
H	1.280653	2.035432	-2.512894
O	-2.031890	1.427252	2.095898
H	-1.302307	0.825424	2.293975

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	1.386255
B1	F2	1.390752
B1	F3	1.380376
B1	O5	1.534706
O5	H7	1.037435
O5	H6	1.019458
H8	O19	0.987202
H9	O17	0.958394
H10	O21	0.960363
O11	H15	0.961007
O11	H12	0.996076
O13	H16	0.965612
O13	H14	0.960607
O17	H18	0.983166
O19	H20	0.959992
O21	H22	0.966293

Total SCF energy

	Value	Units
Total Energy	-781.68718756	Eh
Nuclear Repulsion	667.97090415	Eh
Electronic Energy	-1449.65809171	Eh
One Electron Energy	-2414.71394400	Eh
Two Electron Energy	965.05585229	Eh
Potential Energy	-1558.69392425	Eh
Kinetic Energy	777.00673669	Eh
Virial Ratio	2.00602369

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.32775	9.59326	-0.73449
y	5.03765	-4.27441	0.76324
z	-7.89836	6.81863	-1.07973
μ [Debye]			3.84462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68718756	Eh
Dispersion correction	-0.00808592	Eh
Final Single Point Energy	-781.62001722	Eh
Nuclear Repulsion	667.97090415	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF95_orca
B	0.838478	-0.402833	0.596212
F	2.030706	0.313267	0.596798
F	1.026352	-1.696965	0.153442
F	0.238629	-0.378604	1.845805
O	-0.108068	0.320592	-0.370364
H	0.330770	0.661466	-1.225054
H	-0.955019	-0.229222	-0.609791
H	1.926124	0.623349	-2.443233
H	-4.629316	0.317037	0.652352
H	-1.669251	2.003500	1.416380
O	-2.160188	-1.014091	-0.884057
H	-2.878280	-0.746683	-0.247333
O	3.307324	-0.245809	-1.910763
H	3.147230	-1.189185	-1.996833
H	-1.976176	-1.942560	-0.718817
H	3.222512	-0.077642	-0.963161
O	-3.856611	-0.183154	0.919416
H	-3.286952	0.431054	1.434185
O	1.062916	1.098662	-2.499076
H	1.275011	2.034621	-2.519102
O	-2.028468	1.428884	2.096487
H	-1.298755	0.826970	2.292626

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	1.386322
B1	F2	1.390758
B1	F3	1.380623
B1	O5	1.534132
O5	H7	1.037760
O5	H6	1.019445
H8	O19	0.987000
H9	O17	0.958430
H10	O21	0.960086
O11	H15	0.960843
O11	H12	0.996283
O13	H16	0.966138
O13	H14	0.960727
O17	H18	0.983234
O19	H20	0.959898
O21	H22	0.966050

Total SCF energy

	Value	Units
Total Energy	-781.68727668	Eh
Nuclear Repulsion	668.19854690	Eh
Electronic Energy	-1449.88582358	Eh
One Electron Energy	-2415.16557736	Eh
Two Electron Energy	965.27975378	Eh
Potential Energy	-1558.69511635	Eh
Kinetic Energy	777.00783968	Eh
Virial Ratio	2.00602238

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.30668	9.56907	-0.73761
y	5.06361	-4.29225	0.77135
z	-7.89256	6.81033	-1.08223
μ [Debye]			3.86343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68727668	Eh
Dispersion correction	-0.00809083	Eh
Final Single Point Energy	-781.62002598	Eh
Nuclear Repulsion	668.1985469	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF95_orca
B	0.836630	-0.404225	0.594932
F	2.030091	0.310678	0.595844
F	1.022885	-1.698197	0.152103
F	0.237354	-0.378873	1.844780
O	-0.109336	0.320542	-0.371182
H	0.329669	0.660708	-1.225973
H	-0.955983	-0.230087	-0.610838
H	1.925819	0.622587	-2.442901
H	-4.627529	0.317863	0.652815
H	-1.666797	2.004503	1.416556
O	-2.160478	-1.014762	-0.884473
H	-2.877433	-0.747778	-0.246278
O	3.307265	-0.243338	-1.908040
H	3.147975	-1.186785	-1.993530
H	-1.976636	-1.943314	-0.720691
H	3.222332	-0.073631	-0.960571
O	-3.854853	-0.182352	0.919834
H	-3.285108	0.430923	1.435442
O	1.062574	1.097618	-2.499772
H	1.273928	2.033551	-2.519600
O	-2.026292	1.429715	2.096003
H	-1.297109	0.827340	2.291742

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	1.386324
B1	F2	1.391200
B1	F3	1.380272
B1	O5	1.534117
O5	H7	1.037997
O5	H6	1.019365
H8	O19	0.986955
H9	O17	0.958406
H10	O21	0.959826
O11	H15	0.960641
O11	H12	0.996292
O13	H16	0.966288
O13	H14	0.960611
O17	H18	0.983141
O19	H20	0.959705
O21	H22	0.965856

Total SCF energy

	Value	Units
Total Energy	-781.68736826	Eh
Nuclear Repulsion	668.33593061	Eh
Electronic Energy	-1450.02329887	Eh
One Electron Energy	-2415.43935659	Eh
Two Electron Energy	965.41605772	Eh
Potential Energy	-1558.69823740	Eh
Kinetic Energy	777.01086913	Eh
Virial Ratio	2.00601858

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.29162	9.55476	-0.73685
y	5.07378	-4.30373	0.77004
z	-7.88207	6.80244	-1.07963
μ [Debye]			3.85611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68736826	Eh
Dispersion correction	-0.00809375	Eh
Final Single Point Energy	-781.62006636	Eh
Nuclear Repulsion	668.33593061	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF95_orca
B	0.834291	-0.406279	0.593656
F	2.027726	0.309588	0.595853
F	1.021590	-1.699463	0.149997
F	0.234806	-0.381769	1.843462
O	-0.111271	0.319266	-0.372197
H	0.328041	0.659582	-1.226725
H	-0.957251	-0.232582	-0.612663
H	1.925370	0.621439	-2.443060
H	-4.625800	0.317378	0.654333
H	-1.663877	2.005666	1.416176
O	-2.161215	-1.016319	-0.885548
H	-2.877835	-0.746668	-0.247999
O	3.307776	-0.238887	-1.903680
H	3.149107	-1.182178	-1.992000
H	-1.978036	-1.944556	-0.719169
H	3.221121	-0.071393	-0.955919
O	-3.851997	-0.181397	0.920726
H	-3.281928	0.432903	1.434704
O	1.062016	1.096495	-2.500072
H	1.272934	2.032499	-2.520740
O	-2.022779	1.431237	2.096249
H	-1.293826	0.828184	2.290960

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	1.386361
B1	F2	1.391674
B1	F3	1.379942
B1	O5	1.534071
O5	H7	1.038288
O5	H6	1.019327
H8	O19	0.987071
H9	O17	0.958391
H10	O21	0.959833
O11	H15	0.960656
O11	H12	0.996356
O13	H16	0.966341
O13	H14	0.960611
O17	H18	0.983116
O19	H20	0.959696
O21	H22	0.965897

Total SCF energy

	Value	Units
Total Energy	-781.68738299	Eh
Nuclear Repulsion	668.47846152	Eh
Electronic Energy	-1450.16584452	Eh
One Electron Energy	-2415.72388424	Eh
Two Electron Energy	965.55803972	Eh
Potential Energy	-1558.69734084	Eh
Kinetic Energy	777.00995784	Eh
Virial Ratio	2.00601978

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.27591	9.53606	-0.73984
y	5.08747	-4.31964	0.76783
z	-7.87507	6.79369	-1.08138
μ [Debye]			3.86011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68738299	Eh
Dispersion correction	-0.00809696	Eh
Final Single Point Energy	-781.62002757	Eh
Nuclear Repulsion	668.47846152	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF95_orca
B	0.832197	-0.408175	0.592686
F	2.025833	0.307764	0.596173
F	1.019716	-1.700886	0.148136
F	0.232372	-0.384672	1.842392
O	-0.112707	0.318078	-0.373129
H	0.327077	0.658323	-1.227483
H	-0.958944	-0.233734	-0.614151
H	1.926533	0.623013	-2.441079
H	-4.623856	0.318807	0.655708
H	-1.661282	2.007241	1.415756
O	-2.162188	-1.017481	-0.886292
H	-2.877429	-0.748144	-0.247008
O	3.308566	-0.235923	-1.900603
H	3.151989	-1.179514	-1.989578
H	-1.978181	-1.945712	-0.720045
H	3.218459	-0.068871	-0.953087
O	-3.849738	-0.179960	0.921127
H	-3.279055	0.434026	1.434917
O	1.061570	1.095144	-2.500669
H	1.269620	2.031890	-2.523190
O	-2.020079	1.432866	2.096139
H	-1.291514	0.828712	2.289747

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	1.386401
B1	F2	1.391886
B1	F3	1.379815
B1	O5	1.533977
O5	H7	1.038607
O5	H6	1.019361
H8	O19	0.987228
H9	O17	0.958371
H10	O21	0.959981
O11	H15	0.960786
O11	H12	0.996392
O13	H16	0.966340
O13	H14	0.960623
O17	H18	0.983178
O19	H20	0.959836
O21	H22	0.966071

Total SCF energy

	Value	Units
Total Energy	-781.68742680	Eh
Nuclear Repulsion	668.57481895	Eh
Electronic Energy	-1450.26224576	Eh
One Electron Energy	-2415.91478451	Eh
Two Electron Energy	965.65253876	Eh
Potential Energy	-1558.69612999	Eh
Kinetic Energy	777.00870318	Eh
Virial Ratio	2.00602146

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.25953	9.51902	-0.74051
y	5.10423	-4.33512	0.76911
z	-7.86768	6.78748	-1.08020
μ [Debye]			3.86045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.6874268	Eh
Dispersion correction	-0.00809922	Eh
Final Single Point Energy	-781.62002961	Eh
Nuclear Repulsion	668.57481895	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF95_orca
B	0.832197	-0.408175	0.592686
F	2.025833	0.307764	0.596173
F	1.019716	-1.700886	0.148136
F	0.232372	-0.384672	1.842392
O	-0.112707	0.318078	-0.373129
H	0.327077	0.658323	-1.227483
H	-0.958944	-0.233734	-0.614151
H	1.926533	0.623013	-2.441079
H	-4.623856	0.318807	0.655708
H	-1.661282	2.007241	1.415756
O	-2.162188	-1.017481	-0.886292
H	-2.877429	-0.748144	-0.247008
O	3.308566	-0.235923	-1.900603
H	3.151989	-1.179514	-1.989578
H	-1.978181	-1.945712	-0.720045
H	3.218459	-0.068871	-0.953087
O	-3.849738	-0.179960	0.921127
H	-3.279055	0.434026	1.434917
O	1.061570	1.095144	-2.500669
H	1.269620	2.031890	-2.523190
O	-2.020079	1.432866	2.096139
H	-1.291514	0.828712	2.289747

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	1.386401
B1	F2	1.391886
B1	F3	1.379815
B1	O5	1.533977
O5	H7	1.038607
O5	H6	1.019361
H8	O19	0.987228
H9	O17	0.958371
H10	O21	0.959981
O11	H15	0.960786
O11	H12	0.996392
O13	H16	0.966340
O13	H14	0.960623
O17	H18	0.983178
O19	H20	0.959836
O21	H22	0.966071

Total SCF energy

	Value	Units
Total Energy	-781.68741898	Eh
Nuclear Repulsion	668.57481895	Eh
Electronic Energy	-1450.26223793	Eh
One Electron Energy	-2415.91435155	Eh
Two Electron Energy	965.65211362	Eh
Potential Energy	-1558.69563632	Eh
Kinetic Energy	777.00821735	Eh
Virial Ratio	2.00602207

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.25953	9.51899	-0.74054
y	5.10423	-4.33512	0.76911
z	-7.86768	6.78745	-1.08023
μ [Debye]			3.86054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68741898	Eh
Dispersion correction	-0.00809922	Eh
Final Single Point Energy	-781.62002178	Eh
Nuclear Repulsion	668.57481895	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges