/6H2O/6Agua-BF3/gas CONF42

Title:	/6H2O/6Agua-BF3/gas CONF42_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498646
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 )

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF42_orca
B	0.733431	0.148457	-0.118994
F	1.353867	-0.999113	0.367003
F	1.620198	1.212422	-0.134057
F	0.198435	-0.068139	-1.381064
O	-0.381949	0.483555	0.859097
H	-1.080831	-0.266671	0.994299
H	-0.871873	1.359465	0.683648
H	1.088803	4.429528	0.334097
H	1.443883	-4.212951	-0.326835
H	-0.720965	-3.251564	-0.725605
O	-1.558302	2.696848	0.378998
H	-0.826444	3.290901	0.089423
O	-2.098161	-1.331448	1.076979
H	-1.979104	-1.904524	0.265566
H	-2.163373	2.632014	-0.364016
H	-1.980054	-1.908623	1.835452
O	0.749886	-3.753731	0.147773
H	1.105404	-2.877913	0.346054
O	0.663818	3.973144	-0.393346
H	1.187223	3.171992	-0.524492
O	-1.489128	-2.739502	-1.054744
H	-1.103856	-2.066598	-1.625367

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	1.520863
B1	F3	1.385137
B1	F4	1.387788
B1	F2	1.392139
O5	H7	1.018836
O5	H6	1.034193
H8	O19	0.958161
H9	O17	0.958002
H10	O21	0.980109
O11	H12	0.986088
O11	H15	0.960408
O13	H14	1.000491
O13	H16	0.960397
O17	H18	0.965798
O19	H20	0.965917
O21	H22	0.962728

Total SCF energy

	Value	Units
Total Energy	-781.68824523	Eh
Nuclear Repulsion	668.58322427	Eh
Electronic Energy	-1450.27146950	Eh
One Electron Energy	-2416.00483886	Eh
Two Electron Energy	965.73336936	Eh
Potential Energy	-1558.69666094	Eh
Kinetic Energy	777.00841571	Eh
Virial Ratio	2.00602288

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.93272	9.06451	0.13179
y	-1.40744	1.66850	0.26105
z	2.35105	-2.10608	0.24498
μ [Debye]			0.96965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68824523	Eh
Dispersion correction	-0.0080312	Eh
Final Single Point Energy	-781.62033497	Eh
Nuclear Repulsion	668.58322427	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF42_orca
B	0.733845	0.149477	-0.116794
F	1.356910	-0.995312	0.369931
F	1.616798	1.216780	-0.131303
F	0.201955	-0.069155	-1.379059
O	-0.383541	0.482086	0.858321
H	-1.081461	-0.268992	0.994063
H	-0.873287	1.358336	0.682773
H	1.091741	4.434177	0.331039
H	1.438902	-4.207655	-0.336152
H	-0.721162	-3.252030	-0.724134
O	-1.556179	2.695864	0.376599
H	-0.824296	3.291419	0.090126
O	-2.097247	-1.334338	1.076751
H	-1.978850	-1.908005	0.267165
H	-2.160637	2.634087	-0.366759
H	-1.981023	-1.910381	1.835927
O	0.750506	-3.751865	0.150852
H	1.105784	-2.874853	0.345327
O	0.665806	3.972929	-0.394714
H	1.184307	3.167734	-0.520316
O	-1.490115	-2.742833	-1.053874
H	-1.107852	-2.069906	-1.625924

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	1.519878
B1	F3	1.385263
B1	F4	1.387090
B1	F2	1.391277
O5	H7	1.019060
O5	H6	1.034232
H8	O19	0.959629
H9	O17	0.958544
H10	O21	0.979438
O11	H12	0.986106
O11	H15	0.960087
O13	H14	0.999270
O13	H16	0.960043
O17	H18	0.966019
O19	H20	0.965898
O21	H22	0.962391

Total SCF energy

	Value	Units
Total Energy	-781.68835604	Eh
Nuclear Repulsion	668.68582698	Eh
Electronic Energy	-1450.37418301	Eh
One Electron Energy	-2416.20629926	Eh
Two Electron Energy	965.83211625	Eh
Potential Energy	-1558.70200808	Eh
Kinetic Energy	777.01365204	Eh
Virial Ratio	2.00601624

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.94690	9.06578	0.11888
y	-1.41747	1.67996	0.26249
z	2.32718	-2.08869	0.23848
μ [Debye]			0.95074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68835604	Eh
Dispersion correction	-0.00803249	Eh
Final Single Point Energy	-781.62039379	Eh
Nuclear Repulsion	668.68582698	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF42_orca
B	0.733692	0.152202	-0.111887
F	1.364930	-0.985303	0.377133
F	1.606915	1.228798	-0.123270
F	0.211498	-0.071663	-1.376151
O	-0.389188	0.478115	0.855985
H	-1.084861	-0.274936	0.993210
H	-0.877731	1.355749	0.680245
H	1.100448	4.445485	0.321241
H	1.433275	-4.190013	-0.357455
H	-0.725754	-3.254876	-0.717504
O	-1.550895	2.694247	0.371600
H	-0.818229	3.291267	0.090037
O	-2.096405	-1.342118	1.079117
H	-1.982613	-1.914201	0.269833
H	-2.153732	2.637703	-0.373117
H	-1.981391	-1.918357	1.837865
O	0.752582	-3.743973	0.150452
H	1.107406	-2.867388	0.349068
O	0.671371	3.970618	-0.395503
H	1.183736	3.159460	-0.509846
O	-1.495811	-2.752607	-1.052875
H	-1.118361	-2.080604	-1.628409

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	1.517846
B1	F3	1.386256
B1	F4	1.386061
B1	F2	1.389791
O5	H7	1.019706
O5	H6	1.034349
H8	O19	0.960899
H9	O17	0.959304
H10	O21	0.978640
O11	H12	0.986159
O11	H15	0.959798
O13	H16	0.959676
O13	H14	0.997581
O17	H18	0.966307
O19	H20	0.966214
O21	H22	0.961923

Total SCF energy

	Value	Units
Total Energy	-781.68853281	Eh
Nuclear Repulsion	668.81443459	Eh
Electronic Energy	-1450.50296739	Eh
One Electron Energy	-2416.46815863	Eh
Two Electron Energy	965.96519123	Eh
Potential Energy	-1558.71033111	Eh
Kinetic Energy	777.02179830	Eh
Virial Ratio	2.00600592

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.97091	9.06915	0.09824
y	-1.44732	1.71045	0.26313
z	2.27653	-2.04590	0.23063
μ [Debye]			0.92376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68853281	Eh
Dispersion correction	-0.00803221	Eh
Final Single Point Energy	-781.62048366	Eh
Nuclear Repulsion	668.81443459	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF42_orca
B	0.733037	0.153082	-0.111030
F	1.366930	-0.982525	0.379288
F	1.603840	1.232411	-0.120421
F	0.214237	-0.072124	-1.376573
O	-0.391947	0.476776	0.854744
H	-1.087055	-0.276586	0.992396
H	-0.879527	1.355239	0.679373
H	1.102553	4.448262	0.317237
H	1.433250	-4.183299	-0.363184
H	-0.723795	-3.254481	-0.717225
O	-1.549571	2.694275	0.370450
H	-0.815092	3.290934	0.092094
O	-2.097457	-1.344720	1.080733
H	-1.984640	-1.917980	0.271912
H	-2.149957	2.639361	-0.376517
H	-1.982053	-1.920025	1.840259
O	0.754143	-3.741856	0.150223
H	1.107234	-2.864791	0.349329
O	0.673278	3.969405	-0.395864
H	1.185621	3.157555	-0.505447
O	-1.497503	-2.756496	-1.051450
H	-1.124647	-2.084826	-1.630544

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	1.517592
B1	F3	1.386844
B1	F4	1.386171
B1	F2	1.389905
O5	H7	1.019895
O5	H6	1.034252
H8	O19	0.960257
H9	O17	0.958981
H10	O21	0.978938
O11	H12	0.986379
O11	H15	0.959916
O13	H16	0.959778
O13	H14	0.997771
O17	H18	0.966209
O19	H20	0.966232
O21	H22	0.962035

Total SCF energy

	Value	Units
Total Energy	-781.68855195	Eh
Nuclear Repulsion	668.75845023	Eh
Electronic Energy	-1450.44700218	Eh
One Electron Energy	-2416.35524225	Eh
Two Electron Energy	965.90824006	Eh
Potential Energy	-1558.70868975	Eh
Kinetic Energy	777.02013780	Eh
Virial Ratio	2.00600810

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.97282	9.06828	0.09546
y	-1.45404	1.72147	0.26743
z	2.26242	-2.03694	0.22548
μ [Debye]			0.92164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68855195	Eh
Dispersion correction	-0.00803052	Eh
Final Single Point Energy	-781.62050942	Eh
Nuclear Repulsion	668.75845023	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF42_orca
B	0.730584	0.154639	-0.110244
F	1.368394	-0.978733	0.382210
F	1.598445	1.237762	-0.114886
F	0.217600	-0.071574	-1.378412
O	-0.398794	0.474328	0.851570
H	-1.093185	-0.279244	0.989929
H	-0.884024	1.354766	0.677237
H	1.108815	4.451954	0.311734
H	1.438427	-4.168593	-0.372900
H	-0.722458	-3.255916	-0.713404
O	-1.546299	2.696191	0.368940
H	-0.808395	3.289755	0.091998
O	-2.101548	-1.349710	1.083946
H	-1.989045	-1.925444	0.275973
H	-2.143111	2.642028	-0.381242
H	-1.983418	-1.922794	1.845109
O	0.758400	-3.735742	0.144750
H	1.107870	-2.858888	0.350365
O	0.677778	3.967423	-0.394588
H	1.190893	3.155090	-0.497405
O	-1.501550	-2.764663	-1.047754
H	-1.134506	-2.095067	-1.633125

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	1.517492
B1	F3	1.387934
B1	F4	1.386570
B1	F2	1.390627
O5	H7	1.020300
O5	H6	1.034018
H8	O19	0.958882
H9	O17	0.957997
H10	O21	0.979849
O11	H12	0.986670
O11	H15	0.960152
O13	H16	0.960078
O13	H14	0.998472
O17	H18	0.966064
O19	H20	0.966304
O21	H22	0.962153

Total SCF energy

	Value	Units
Total Energy	-781.68857096	Eh
Nuclear Repulsion	668.63306106	Eh
Electronic Energy	-1450.32163202	Eh
One Electron Energy	-2416.10468400	Eh
Two Electron Energy	965.78305197	Eh
Potential Energy	-1558.70498700	Eh
Kinetic Energy	777.01641603	Eh
Virial Ratio	2.00601294

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.96139	9.06071	0.09933
y	-1.46801	1.74013	0.27212
z	2.24627	-2.02532	0.22095
μ [Debye]			0.92605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68857096	Eh
Dispersion correction	-0.00802712	Eh
Final Single Point Energy	-781.62053684	Eh
Nuclear Repulsion	668.63306106	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF42_orca
B	0.728997	0.154453	-0.110337
F	1.366210	-0.979314	0.382319
F	1.597519	1.236944	-0.113636
F	0.216886	-0.070898	-1.378816
O	-0.400951	0.474084	0.850801
H	-1.095535	-0.279204	0.989214
H	-0.885230	1.355317	0.677320
H	1.110579	4.453596	0.310106
H	1.441667	-4.164131	-0.377034
H	-0.720617	-3.257558	-0.711910
O	-1.546070	2.696799	0.368248
H	-0.807134	3.291214	0.095262
O	-2.103441	-1.350281	1.084177
H	-1.990511	-1.925693	0.276056
H	-2.139874	2.643873	-0.384442
H	-1.983747	-1.923123	1.845224
O	0.761125	-3.734512	0.143667
H	1.108015	-2.856571	0.349382
O	0.678960	3.965883	-0.394276
H	1.193089	3.153844	-0.495110
O	-1.501612	-2.768006	-1.044191
H	-1.137458	-2.099145	-1.632227

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	1.517476
B1	F3	1.387850
B1	F4	1.386391
B1	F2	1.390747
O5	H7	1.020389
O5	H6	1.033948
H8	O19	0.959329
H9	O17	0.958561
H10	O21	0.979809
O11	H12	0.986852
O11	H15	0.960180
O13	H16	0.960035
O13	H14	0.998455
O17	H18	0.966143
O19	H20	0.966387
O21	H22	0.962169

Total SCF energy

	Value	Units
Total Energy	-781.68859655	Eh
Nuclear Repulsion	668.66332372	Eh
Electronic Energy	-1450.35192027	Eh
One Electron Energy	-2416.16810472	Eh
Two Electron Energy	965.81618445	Eh
Potential Energy	-1558.70405788	Eh
Kinetic Energy	777.01546133	Eh
Virial Ratio	2.00601421

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.94786	9.05108	0.10322
y	-1.45955	1.74161	0.28206
z	2.24144	-2.02581	0.21562
μ [Debye]			0.93979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68859655	Eh
Dispersion correction	-0.00802733	Eh
Final Single Point Energy	-781.62053798	Eh
Nuclear Repulsion	668.66332372	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF42_orca
B	0.728997	0.154453	-0.110337
F	1.366210	-0.979314	0.382319
F	1.597519	1.236944	-0.113636
F	0.216886	-0.070898	-1.378816
O	-0.400951	0.474084	0.850801
H	-1.095535	-0.279204	0.989214
H	-0.885230	1.355317	0.677320
H	1.110579	4.453596	0.310106
H	1.441667	-4.164131	-0.377034
H	-0.720617	-3.257558	-0.711910
O	-1.546070	2.696799	0.368248
H	-0.807134	3.291214	0.095262
O	-2.103441	-1.350281	1.084177
H	-1.990511	-1.925693	0.276056
H	-2.139874	2.643873	-0.384442
H	-1.983747	-1.923123	1.845224
O	0.761125	-3.734512	0.143667
H	1.108015	-2.856571	0.349382
O	0.678960	3.965883	-0.394276
H	1.193089	3.153844	-0.495110
O	-1.501612	-2.768006	-1.044191
H	-1.137458	-2.099145	-1.632227

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	1.517476
B1	F3	1.387850
B1	F4	1.386391
B1	F2	1.390747
O5	H7	1.020389
O5	H6	1.033948
H8	O19	0.959329
H9	O17	0.958561
H10	O21	0.979809
O11	H12	0.986852
O11	H15	0.960180
O13	H16	0.960035
O13	H14	0.998455
O17	H18	0.966143
O19	H20	0.966387
O21	H22	0.962169

Total SCF energy

	Value	Units
Total Energy	-781.68859088	Eh
Nuclear Repulsion	668.66332372	Eh
Electronic Energy	-1450.35191460	Eh
One Electron Energy	-2416.16773281	Eh
Two Electron Energy	965.81581822	Eh
Potential Energy	-1558.70370749	Eh
Kinetic Energy	777.01511661	Eh
Virial Ratio	2.00601465

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.94786	9.05106	0.10320
y	-1.45955	1.74156	0.28201
z	2.24144	-2.02579	0.21564
μ [Debye]			0.93971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68859088	Eh
Dispersion correction	-0.00802733	Eh
Final Single Point Energy	-781.6205323	Eh
Nuclear Repulsion	668.66332372	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