/6H2O/6Agua-BF3/gas CONF23

Title:	/6H2O/6Agua-BF3/gas CONF23_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498612
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 CONF23_orca
B	0.791759	0.475840	0.415902
F	1.918635	0.055636	1.103221
F	-0.328795	0.413252	1.266863
F	0.939606	1.760186	-0.078868
O	0.578975	-0.447902	-0.758404
H	0.575361	-1.437994	-0.538912
H	-0.245444	-0.208394	-1.383155
H	0.163234	2.659204	-1.754447
H	-2.227697	0.619897	0.646423
H	0.201853	-2.013085	2.888158
O	-1.366667	0.193944	-2.135433
H	-2.093647	0.285024	-1.484194
O	0.517864	-2.922618	-0.087735
H	1.227692	-3.460138	-0.446216
H	-1.160644	1.110774	-2.422891
H	0.663124	-2.881597	0.885701
O	-2.983014	0.556797	0.048223
H	-3.488690	-0.201686	0.347347
O	-0.543319	2.777857	-2.400526
H	-1.169035	3.369256	-1.976899
O	1.001554	-2.379376	2.501931
H	1.550321	-1.605460	2.322768

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	1.385218
B1	F4	1.384269
B1	O5	1.509162
B1	F3	1.408436
O5	H6	1.014136
O5	H7	1.061765
H8	O19	0.964735
H9	O17	0.965572
H10	O21	0.960657
O11	H12	0.980259
O11	H15	0.982677
O13	H16	0.985069
O13	H14	0.959840
O17	H18	0.959416
O19	H20	0.959548
O21	H22	0.965500

Total SCF energy

	Value	Units
Total Energy	-781.68883030	Eh
Nuclear Repulsion	678.14569929	Eh
Electronic Energy	-1459.83452958	Eh
One Electron Energy	-2434.92701921	Eh
Two Electron Energy	975.09248963	Eh
Potential Energy	-1558.68375821	Eh
Kinetic Energy	776.99492791	Eh
Virial Ratio	2.00604110

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.87574	7.94133	-0.93441
y	-6.35170	5.61464	-0.73706
z	-5.20528	5.79120	0.58592
μ [Debye]			3.37177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.6888303	Eh
Dispersion correction	-0.00825134	Eh
Final Single Point Energy	-781.61984492	Eh
Nuclear Repulsion	678.14569929	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF23_orca
B	0.791513	0.473766	0.417017
F	1.919452	0.054013	1.101703
F	-0.327223	0.409064	1.270000
F	0.937986	1.758944	-0.076532
O	0.577383	-0.448022	-0.757904
H	0.573308	-1.438413	-0.540118
H	-0.246125	-0.207400	-1.383107
H	0.162538	2.659579	-1.754800
H	-2.229249	0.619823	0.647516
H	0.203462	-2.012103	2.889811
O	-1.366756	0.195127	-2.135835
H	-2.094115	0.287104	-1.485402
O	0.516893	-2.923384	-0.086866
H	1.224754	-3.462417	-0.446140
H	-1.160174	1.111381	-2.424082
H	0.664346	-2.881403	0.886086
O	-2.983566	0.555270	0.048477
H	-3.485193	-0.206266	0.344429
O	-0.543140	2.779456	-2.401314
H	-1.166822	3.373875	-1.979150
O	1.003275	-2.376533	2.502916
H	1.550476	-1.602049	2.322142

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	1.384642
B1	F4	1.384459
B1	O5	1.508637
B1	F3	1.408310
O5	H6	1.014062
O5	H7	1.061576
H8	O19	0.964537
H9	O17	0.965406
H10	O21	0.960311
O11	H12	0.980089
O11	H15	0.982489
O13	H16	0.984957
O13	H14	0.959532
O17	H18	0.958725
O19	H20	0.959445
O21	H22	0.965367

Total SCF energy

	Value	Units
Total Energy	-781.68881819	Eh
Nuclear Repulsion	678.15464479	Eh
Electronic Energy	-1459.84346299	Eh
One Electron Energy	-2434.94472967	Eh
Two Electron Energy	975.10126669	Eh
Potential Energy	-1558.69011774	Eh
Kinetic Energy	777.00129954	Eh
Virial Ratio	2.00603283

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.87520	7.94026	-0.93494
y	-6.33361	5.59942	-0.73419
z	-5.22046	5.79661	0.57615
μ [Debye]			3.35777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68881819	Eh
Dispersion correction	-0.00825038	Eh
Final Single Point Energy	-781.61985488	Eh
Nuclear Repulsion	678.15464479	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF23_orca
B	0.790865	0.470384	0.418313
F	1.922790	0.052756	1.096609
F	-0.323842	0.400390	1.275852
F	0.931922	1.757141	-0.073615
O	0.574049	-0.448709	-0.757392
H	0.570376	-1.439140	-0.541252
H	-0.248921	-0.206863	-1.382495
H	0.162988	2.662911	-1.753058
H	-2.232107	0.618167	0.649090
H	0.207700	-2.010098	2.893579
O	-1.366981	0.198962	-2.137428
H	-2.094348	0.289845	-1.487110
O	0.513536	-2.924727	-0.084841
H	1.218830	-3.467011	-0.444044
H	-1.161390	1.115368	-2.425153
H	0.662821	-2.880200	0.887528
O	-2.984962	0.550797	0.048771
H	-3.478802	-0.218097	0.338636
O	-0.539372	2.783389	-2.402901
H	-1.161832	3.382841	-1.986053
O	1.007576	-2.372099	2.504929
H	1.552123	-1.596598	2.320849

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	1.384107
B1	F4	1.384787
B1	O5	1.507987
B1	F3	1.408135
O5	H6	1.013747
O5	H7	1.061378
H8	O19	0.964428
H9	O17	0.965252
H10	O21	0.960154
O11	H12	0.979916
O11	H15	0.982269
O13	H16	0.984769
O13	H14	0.959447
O17	H18	0.958696
O19	H20	0.959459
O21	H22	0.965308

Total SCF energy

	Value	Units
Total Energy	-781.68879639	Eh
Nuclear Repulsion	678.10941009	Eh
Electronic Energy	-1459.79820648	Eh
One Electron Energy	-2434.85396792	Eh
Two Electron Energy	975.05576144	Eh
Potential Energy	-1558.69179469	Eh
Kinetic Energy	777.00299830	Eh
Virial Ratio	2.00603060

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.87518	7.93671	-0.93847
y	-6.30421	5.57383	-0.73038
z	-5.23568	5.80092	0.56524
μ [Debye]			3.34677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68879639	Eh
Dispersion correction	-0.00824814	Eh
Final Single Point Energy	-781.61986936	Eh
Nuclear Repulsion	678.10941009	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF23_orca
B	0.790361	0.467918	0.418394
F	1.924428	0.050261	1.093227
F	-0.322554	0.395465	1.277916
F	0.929105	1.755642	-0.071879
O	0.571956	-0.449681	-0.758152
H	0.565792	-1.439887	-0.542249
H	-0.248434	-0.204285	-1.385233
H	0.163333	2.665676	-1.752434
H	-2.234224	0.614143	0.650691
H	0.211137	-2.006205	2.896783
O	-1.367715	0.202080	-2.138329
H	-2.094453	0.294860	-1.487570
O	0.510300	-2.925417	-0.082020
H	1.214448	-3.468822	-0.442045
H	-1.159515	1.117825	-2.426253
H	0.662294	-2.879235	0.889738
O	-2.985838	0.544983	0.049054
H	-3.476057	-0.227647	0.336034
O	-0.537203	2.787103	-2.404229
H	-1.158941	3.389282	-1.990287
O	1.009808	-2.369674	2.506805
H	1.554982	-1.594986	2.320825

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	1.384177
B1	F4	1.384865
B1	O5	1.507962
B1	F3	1.408051
O5	H6	1.013489
O5	H7	1.061362
H8	O19	0.964537
H9	O17	0.965233
H10	O21	0.960244
O11	H12	0.979920
O11	H15	0.982261
O13	H16	0.984657
O13	H14	0.959547
O17	H18	0.958973
O19	H20	0.959440
O21	H22	0.965373

Total SCF energy

	Value	Units
Total Energy	-781.68878999	Eh
Nuclear Repulsion	678.05463910	Eh
Electronic Energy	-1459.74342909	Eh
One Electron Energy	-2434.74751497	Eh
Two Electron Energy	975.00408588	Eh
Potential Energy	-1558.69008663	Eh
Kinetic Energy	777.00129664	Eh
Virial Ratio	2.00603280

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.87037	7.93369	-0.93668
y	-6.27804	5.55611	-0.72193
z	-5.24015	5.79937	0.55922
μ [Debye]			3.32507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68878999	Eh
Dispersion correction	-0.00824613	Eh
Final Single Point Energy	-781.6198816	Eh
Nuclear Repulsion	678.0546391	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF23_orca
B	0.789558	0.464350	0.417012
F	1.927592	0.047227	1.086143
F	-0.319944	0.388003	1.280425
F	0.923968	1.753342	-0.070923
O	0.568587	-0.451910	-0.760444
H	0.559513	-1.441440	-0.543046
H	-0.250449	-0.202928	-1.387719
H	0.164403	2.671661	-1.750253
H	-2.236745	0.604423	0.652947
H	0.217353	-1.998847	2.901784
O	-1.368215	0.209323	-2.140393
H	-2.094778	0.300506	-1.488964
O	0.503860	-2.926207	-0.076273
H	1.206624	-3.470834	-0.437205
H	-1.158405	1.125367	-2.425998
H	0.660019	-2.877375	0.894668
O	-2.986598	0.534678	0.049229
H	-3.471368	-0.243991	0.329602
O	-0.532575	2.793897	-2.405786
H	-1.153623	3.400653	-1.997602
O	1.013597	-2.366541	2.510546
H	1.560620	-1.593966	2.320990

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	1.384503
B1	F4	1.384791
B1	O5	1.508232
B1	F3	1.407944
O5	H6	1.013170
O5	H7	1.061266
H8	O19	0.964595
H9	O17	0.965204
H10	O21	0.960349
O11	H12	0.980086
O11	H15	0.982205
O13	H16	0.984630
O13	H14	0.959566
O17	H18	0.959133
O19	H20	0.959410
O21	H22	0.965421

Total SCF energy

	Value	Units
Total Energy	-781.68878093	Eh
Nuclear Repulsion	677.98428773	Eh
Electronic Energy	-1459.67306866	Eh
One Electron Energy	-2434.60999921	Eh
Two Electron Energy	974.93693055	Eh
Potential Energy	-1558.68855081	Eh
Kinetic Energy	776.99976988	Eh
Virial Ratio	2.00603477

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.86616	7.93002	-0.93614
y	-6.24248	5.53038	-0.71210
z	-5.23357	5.78753	0.55397
μ [Debye]			3.30466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68878093	Eh
Dispersion correction	-0.00824364	Eh
Final Single Point Energy	-781.61989565	Eh
Nuclear Repulsion	677.98428773	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF23_orca
B	0.789457	0.460984	0.414155
F	1.929760	0.042871	1.079454
F	-0.317870	0.382254	1.279932
F	0.922042	1.750382	-0.072077
O	0.566291	-0.454365	-0.764192
H	0.552811	-1.443141	-0.543675
H	-0.251827	-0.201457	-1.391025
H	0.166260	2.678988	-1.748240
H	-2.237659	0.590831	0.653407
H	0.224237	-1.990654	2.905343
O	-1.368232	0.217876	-2.142149
H	-2.094658	0.304767	-1.489881
O	0.495902	-2.926067	-0.069778
H	1.199360	-3.471022	-0.428907
H	-1.158865	1.135060	-2.424607
H	0.652340	-2.874176	0.901129
O	-2.986965	0.522259	0.048888
H	-3.467871	-0.261016	0.322854
O	-0.528740	2.800782	-2.405811
H	-1.148886	3.411366	-2.002136
O	1.018304	-2.363593	2.514302
H	1.567774	-1.593550	2.321702

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	1.384822
B1	F4	1.384394
B1	O5	1.508698
B1	F3	1.407814
O5	H6	1.013157
O5	H7	1.061225
H8	O19	0.964499
H9	O17	0.965197
H10	O21	0.960489
O11	H12	0.980152
O11	H15	0.982265
O13	H16	0.984797
O13	H14	0.959585
O17	H18	0.959087
O19	H20	0.959347
O21	H22	0.965390

Total SCF energy

	Value	Units
Total Energy	-781.68881780	Eh
Nuclear Repulsion	678.00669416	Eh
Electronic Energy	-1459.69551196	Eh
One Electron Energy	-2434.65681329	Eh
Two Electron Energy	974.96130134	Eh
Potential Energy	-1558.68806863	Eh
Kinetic Energy	776.99925083	Eh
Virial Ratio	2.00603548

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.86881	7.93203	-0.93678
y	-6.20633	5.50581	-0.70051
z	-5.21229	5.76563	0.55334
μ [Debye]			3.28910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.6888178	Eh
Dispersion correction	-0.00824348	Eh
Final Single Point Energy	-781.61990803	Eh
Nuclear Repulsion	678.00669416	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF23_orca
B	0.790218	0.459294	0.411366
F	1.931255	0.040978	1.075294
F	-0.316116	0.379549	1.278341
F	0.922281	1.748649	-0.074267
O	0.565645	-0.455943	-0.767084
H	0.549548	-1.444271	-0.543845
H	-0.252807	-0.201335	-1.392821
H	0.166942	2.682765	-1.746872
H	-2.237237	0.581064	0.653057
H	0.227459	-1.983125	2.908579
O	-1.367711	0.223194	-2.143099
H	-2.094408	0.306853	-1.490752
O	0.488821	-2.925193	-0.064456
H	1.190615	-3.471127	-0.425624
H	-1.158336	1.141383	-2.422517
H	0.651291	-2.870735	0.905505
O	-2.986813	0.513448	0.048734
H	-3.464658	-0.273705	0.317347
O	-0.527477	2.805466	-2.404780
H	-1.146308	3.418205	-2.002383
O	1.019135	-2.361476	2.517856
H	1.571609	-1.594566	2.321076

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	1.384830
B1	F4	1.384094
B1	O5	1.508919
B1	F3	1.407828
O5	H6	1.013354
O5	H7	1.061243
H8	O19	0.964425
H9	O17	0.965216
H10	O21	0.960502
O11	H12	0.980124
O11	H15	0.982336
O13	H16	0.984980
O13	H14	0.959688
O17	H18	0.959218
O19	H20	0.959335
O21	H22	0.965454

Total SCF energy

	Value	Units
Total Energy	-781.68884996	Eh
Nuclear Repulsion	678.06105609	Eh
Electronic Energy	-1459.74990605	Eh
One Electron Energy	-2434.76336589	Eh
Two Electron Energy	975.01345983	Eh
Potential Energy	-1558.68819590	Eh
Kinetic Energy	776.99934594	Eh
Virial Ratio	2.00603540

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.87185	7.94027	-0.93158
y	-6.19001	5.49340	-0.69661
z	-5.19462	5.74483	0.55021
μ [Debye]			3.27078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68884996	Eh
Dispersion correction	-0.00824481	Eh
Final Single Point Energy	-781.61990942	Eh
Nuclear Repulsion	678.06105609	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF23_orca
B	0.790218	0.459294	0.411366
F	1.931255	0.040978	1.075294
F	-0.316116	0.379549	1.278341
F	0.922281	1.748649	-0.074267
O	0.565645	-0.455943	-0.767084
H	0.549548	-1.444271	-0.543845
H	-0.252807	-0.201335	-1.392821
H	0.166942	2.682765	-1.746872
H	-2.237237	0.581064	0.653057
H	0.227459	-1.983125	2.908579
O	-1.367711	0.223194	-2.143099
H	-2.094408	0.306853	-1.490752
O	0.488821	-2.925193	-0.064456
H	1.190615	-3.471127	-0.425624
H	-1.158336	1.141383	-2.422517
H	0.651291	-2.870735	0.905505
O	-2.986813	0.513448	0.048734
H	-3.464658	-0.273705	0.317347
O	-0.527477	2.805466	-2.404780
H	-1.146308	3.418205	-2.002383
O	1.019135	-2.361476	2.517856
H	1.571609	-1.594566	2.321076

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	1.384830
B1	F4	1.384094
B1	O5	1.508919
B1	F3	1.407828
O5	H6	1.013354
O5	H7	1.061243
H8	O19	0.964425
H9	O17	0.965216
H10	O21	0.960502
O11	H12	0.980124
O11	H15	0.982336
O13	H16	0.984980
O13	H14	0.959688
O17	H18	0.959218
O19	H20	0.959335
O21	H22	0.965454

Total SCF energy

	Value	Units
Total Energy	-781.68884091	Eh
Nuclear Repulsion	678.06105609	Eh
Electronic Energy	-1459.74989700	Eh
One Electron Energy	-2434.76294512	Eh
Two Electron Energy	975.01304812	Eh
Potential Energy	-1558.68763023	Eh
Kinetic Energy	776.99878933	Eh
Virial Ratio	2.00603611

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.87185	7.94019	-0.93166
y	-6.19001	5.49339	-0.69661
z	-5.19462	5.74487	0.55025
μ [Debye]			3.27096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68884091	Eh
Dispersion correction	-0.00824481	Eh
Final Single Point Energy	-781.61990037	Eh
Nuclear Repulsion	678.06105609	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