/6H2O/6Agua-BF3/basicity/water CONF67

Title:	/6H2O/6Agua-BF3/basicity/water CONF67_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498322
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 )

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF67_orca
B	-0.146341	-0.497011	-0.787335
F	0.322858	-1.727012	-0.328084
F	-0.580203	0.272744	0.289198
F	0.927133	0.179401	-1.442570
O	-1.265403	-0.636056	-1.721409
H	-2.421707	-1.279577	-1.304178
H	2.255466	0.696391	-0.464726
H	1.044298	0.631258	2.436988
H	4.163120	3.496480	-0.532601
H	-2.850558	-0.452371	1.592961
O	2.937847	0.910893	0.206812
H	3.147025	1.930314	0.171225
O	-3.316096	-1.758992	-0.959222
H	-3.472455	-1.448694	0.023387
H	2.533399	0.658243	1.128553
H	-3.149665	-2.715735	-0.934073
O	3.470870	3.357610	0.126705
H	3.877172	3.611074	0.967218
O	1.927304	0.240905	2.412102
H	1.766445	-0.708972	2.347565
O	-3.646103	-0.962891	1.395918
H	-4.357161	-0.310746	1.397348
H	-1.002274	-1.018760	-2.570546

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	F2	1.394260
B1	F3	1.392725
B1	O5	1.464284
B1	F4	1.428010
O5	H23	0.967850
H6	O13	1.071805
H7	O11	0.981131
H8	O19	0.965761
H9	O17	0.966012
H10	O21	0.965582
O11	H12	1.041269
O11	H15	1.037794
O13	H16	0.971437
O13	H14	1.042235
O17	H18	0.967361
O19	H20	0.965560
O21	H22	0.964831

Solvation input


CPCM Dielectric	-0.14838566Eh
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	-782.16175908	Eh
Nuclear Repulsion	652.48034755	Eh
Electronic Energy	-1434.64210664	Eh
One Electron Energy	-2370.87019078	Eh
Two Electron Energy	936.22808414	Eh
Potential Energy	-1559.37142231	Eh
Kinetic Energy	777.20966322	Eh
Virial Ratio	2.00637163

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.21664	-0.19456	0.02209
y	4.87038	-3.79648	1.07390
z	6.42986	-5.10396	1.32590
μ [Debye]			4.33729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16175908	Eh
Dispersion correction	-0.00749484	Eh
Final Single Point Energy	-782.10086125	Eh
CPCM Dielectric	-0.14838566	Eh
Nuclear Repulsion	652.48034755	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF67_orca
B	-0.143031	-0.491114	-0.791051
F	0.335276	-1.717306	-0.330627
F	-0.583014	0.278078	0.283087
F	0.927622	0.187907	-1.446877
O	-1.260698	-0.637169	-1.725719
H	-2.403768	-1.291158	-1.293526
H	2.254168	0.693436	-0.465342
H	1.042972	0.631650	2.434817
H	4.156987	3.492617	-0.532180
H	-2.851751	-0.461868	1.605160
O	2.938847	0.907180	0.206086
H	3.144101	1.927196	0.172820
O	-3.310590	-1.753827	-0.960351
H	-3.480408	-1.438012	0.017954
H	2.537678	0.651925	1.128235
H	-3.160633	-2.711752	-0.932736
O	3.464668	3.355416	0.126187
H	3.870923	3.607728	0.964835
O	1.925662	0.241366	2.411275
H	1.764885	-0.709067	2.351527
O	-3.649730	-0.963919	1.395304
H	-4.358032	-0.307961	1.403038
H	-0.997273	-1.022783	-2.570648

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	F2	1.394387
B1	F3	1.392485
B1	O5	1.464280
B1	F4	1.427402
O5	H23	0.965399
H6	O13	1.071165
H7	O11	0.982490
H8	O19	0.965411
H9	O17	0.965182
H10	O21	0.965849
O11	H12	1.040994
O11	H15	1.037521
O13	H16	0.969985
O13	H14	1.041949
O17	H18	0.965420
O19	H20	0.965786
O21	H22	0.965418

Solvation input


CPCM Dielectric	-0.14841165Eh
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	-782.16182366	Eh
Nuclear Repulsion	652.65567727	Eh
Electronic Energy	-1434.81750093	Eh
One Electron Energy	-2371.21660890	Eh
Two Electron Energy	936.39910796	Eh
Potential Energy	-1559.38403142	Eh
Kinetic Energy	777.22220776	Eh
Virial Ratio	2.00635547

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.18196	-0.17652	0.00544
y	4.79677	-3.75767	1.03910
z	6.48722	-5.11966	1.36755
μ [Debye]			4.36565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16182366	Eh
Dispersion correction	-0.00749455	Eh
Final Single Point Energy	-782.10091533	Eh
CPCM Dielectric	-0.14841165	Eh
Nuclear Repulsion	652.65567727	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF67_orca
B	-0.138374	-0.487054	-0.794312
F	0.348729	-1.708981	-0.331447
F	-0.586396	0.281616	0.276435
F	0.929550	0.195510	-1.450044
O	-1.253864	-0.642001	-1.730319
H	-2.403037	-1.283691	-1.297553
H	2.254537	0.687519	-0.467715
H	1.042632	0.631194	2.434404
H	4.148098	3.489555	-0.531684
H	-2.855891	-0.469171	1.622647
O	2.939051	0.901571	0.205464
H	3.141208	1.921910	0.171114
O	-3.305922	-1.747422	-0.956557
H	-3.471658	-1.436666	0.023206
H	2.535432	0.648976	1.126864
H	-3.160697	-2.705083	-0.937810
O	3.455856	3.352118	0.125886
H	3.861678	3.603606	0.963497
O	1.925049	0.240906	2.411310
H	1.764212	-0.709907	2.355662
O	-3.655870	-0.962278	1.398309
H	-4.360364	-0.301711	1.405005
H	-0.989262	-1.031862	-2.571076

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	F2	1.394496
B1	F3	1.392148
B1	O5	1.464389
B1	F4	1.427004
O5	H23	0.963783
H6	O13	1.070760
H7	O11	0.983640
H8	O19	0.965152
H9	O17	0.964617
H10	O21	0.966151
O11	H12	1.040740
O11	H15	1.037155
O13	H16	0.968791
O13	H14	1.041140
O17	H18	0.964121
O19	H20	0.965925
O21	H22	0.965767

Solvation input


CPCM Dielectric	-0.14834042Eh
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	-782.16183687	Eh
Nuclear Repulsion	652.80763065	Eh
Electronic Energy	-1434.96946752	Eh
One Electron Energy	-2371.51867772	Eh
Two Electron Energy	936.54921020	Eh
Potential Energy	-1559.39268659	Eh
Kinetic Energy	777.23084972	Eh
Virial Ratio	2.00634430

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.14504	-0.15141	-0.00637
y	4.74463	-3.72596	1.01867
z	6.52146	-5.14050	1.38095
μ [Debye]			4.36180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16183687	Eh
Dispersion correction	-0.0074936	Eh
Final Single Point Energy	-782.1009626	Eh
CPCM Dielectric	-0.14834042	Eh
Nuclear Repulsion	652.80763065	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF67_orca
B	-0.131341	-0.483741	-0.798610
F	0.362310	-1.702276	-0.333667
F	-0.587858	0.282562	0.269616
F	0.934486	0.203696	-1.452720
O	-1.243817	-0.646973	-1.736565
H	-2.397599	-1.276297	-1.299656
H	2.253619	0.681548	-0.469822
H	1.042133	0.631629	2.433072
H	4.135810	3.487732	-0.532283
H	-2.859960	-0.478173	1.642432
O	2.938988	0.894277	0.203559
H	3.136948	1.915188	0.169999
O	-3.300354	-1.736602	-0.953966
H	-3.468171	-1.426679	0.025197
H	2.534790	0.642699	1.124879
H	-3.163623	-2.695598	-0.940020
O	3.443456	3.348383	0.124895
H	3.848123	3.600932	0.963018
O	1.924150	0.240274	2.411415
H	1.762430	-0.710618	2.360840
O	-3.661250	-0.961810	1.402551
H	-4.361355	-0.296793	1.410695
H	-0.977509	-1.044532	-2.573541

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	F2	1.394522
B1	F3	1.391666
B1	O5	1.464243
B1	F4	1.427031
O5	H23	0.964107
H6	O13	1.070677
H7	O11	0.984087
H8	O19	0.965185
H9	O17	0.964705
H10	O21	0.966185
O11	H12	1.040468
O11	H15	1.037062
O13	H16	0.968795
O13	H14	1.040661
O17	H18	0.964358
O19	H20	0.965871
O21	H22	0.965640

Solvation input


CPCM Dielectric	-0.14829193Eh
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	-782.16187385	Eh
Nuclear Repulsion	653.00687440	Eh
Electronic Energy	-1435.16874825	Eh
One Electron Energy	-2371.92592151	Eh
Two Electron Energy	936.75717326	Eh
Potential Energy	-1559.39523293	Eh
Kinetic Energy	777.23335908	Eh
Virial Ratio	2.00634110

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.08768	-0.11746	-0.02977
y	4.70284	-3.70085	1.00199
z	6.56679	-5.16277	1.40402
μ [Debye]			4.38497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16187385	Eh
Dispersion correction	-0.00749321	Eh
Final Single Point Energy	-782.10098915	Eh
CPCM Dielectric	-0.14829193	Eh
Nuclear Repulsion	653.0068744	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF67_orca
B	-0.121834	-0.483038	-0.803771
F	0.376853	-1.699241	-0.338497
F	-0.585339	0.279230	0.263547
F	0.942755	0.210382	-1.454849
O	-1.230409	-0.651674	-1.744764
H	-2.387231	-1.267619	-1.299740
H	2.252621	0.672397	-0.472460
H	1.041758	0.632632	2.431602
H	4.117563	3.488659	-0.533149
H	-2.864865	-0.487188	1.666653
O	2.938451	0.885071	0.200949
H	3.130911	1.906630	0.167311
O	-3.294100	-1.718128	-0.951268
H	-3.459480	-1.414440	0.029805
H	2.533384	0.635473	1.122431
H	-3.172516	-2.680006	-0.946638
O	3.425418	3.344326	0.123676
H	3.827941	3.599078	0.963061
O	1.923109	0.239327	2.411906
H	1.759635	-0.711383	2.366456
O	-3.666718	-0.960215	1.409141
H	-4.361207	-0.289788	1.416712
H	-0.962777	-1.061373	-2.576750

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	F2	1.394388
B1	F3	1.391063
B1	O5	1.463846
B1	F4	1.427615
O5	H23	0.965236
H6	O13	1.070889
H7	O11	0.984415
H8	O19	0.965327
H9	O17	0.965047
H10	O21	0.965937
O11	H12	1.040075
O11	H15	1.037067
O13	H16	0.969543
O13	H14	1.040231
O17	H18	0.965138
O19	H20	0.965732
O21	H22	0.965321

Solvation input


CPCM Dielectric	-0.14832061Eh
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	-782.16193836	Eh
Nuclear Repulsion	653.29201197	Eh
Electronic Energy	-1435.45395033	Eh
One Electron Energy	-2372.50197147	Eh
Two Electron Energy	937.04802114	Eh
Potential Energy	-1559.39506814	Eh
Kinetic Energy	777.23312979	Eh
Virial Ratio	2.00634148

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.00579	-0.07024	-0.06445
y	4.68203	-3.69762	0.98441
z	6.61771	-5.19100	1.42670
μ [Debye]			4.40890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16193836	Eh
Dispersion correction	-0.00749422	Eh
Final Single Point Energy	-782.10100146	Eh
CPCM Dielectric	-0.14832061	Eh
Nuclear Repulsion	653.29201197	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF67_orca
B	-0.121834	-0.483038	-0.803771
F	0.376853	-1.699241	-0.338497
F	-0.585339	0.279230	0.263547
F	0.942755	0.210382	-1.454849
O	-1.230409	-0.651674	-1.744764
H	-2.387231	-1.267619	-1.299740
H	2.252621	0.672397	-0.472460
H	1.041758	0.632632	2.431602
H	4.117563	3.488659	-0.533149
H	-2.864865	-0.487188	1.666653
O	2.938451	0.885071	0.200949
H	3.130911	1.906630	0.167311
O	-3.294100	-1.718128	-0.951268
H	-3.459480	-1.414440	0.029805
H	2.533384	0.635473	1.122431
H	-3.172516	-2.680006	-0.946638
O	3.425418	3.344326	0.123676
H	3.827941	3.599078	0.963061
O	1.923109	0.239327	2.411906
H	1.759635	-0.711383	2.366456
O	-3.666718	-0.960215	1.409141
H	-4.361207	-0.289788	1.416712
H	-0.962777	-1.061373	-2.576750

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	F2	1.394388
B1	F3	1.391063
B1	O5	1.463846
B1	F4	1.427615
O5	H23	0.965236
H6	O13	1.070889
H7	O11	0.984415
H8	O19	0.965327
H9	O17	0.965047
H10	O21	0.965937
O11	H12	1.040075
O11	H15	1.037067
O13	H16	0.969543
O13	H14	1.040231
O17	H18	0.965138
O19	H20	0.965732
O21	H22	0.965321

Solvation input


CPCM Dielectric	-0.14832013Eh
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	-782.16191547	Eh
Nuclear Repulsion	653.29201197	Eh
Electronic Energy	-1435.45392744	Eh
One Electron Energy	-2372.50064208	Eh
Two Electron Energy	937.04671464	Eh
Potential Energy	-1559.39363372	Eh
Kinetic Energy	777.23171825	Eh
Virial Ratio	2.00634328

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.00579	-0.07043	-0.06464
y	4.68203	-3.69763	0.98440
z	6.61771	-5.19107	1.42663
μ [Debye]			4.40877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16191547	Eh
Dispersion correction	-0.00749422	Eh
Final Single Point Energy	-782.10097858	Eh
CPCM Dielectric	-0.14832013	Eh
Nuclear Repulsion	653.29201197	Eh

Report data

This HTML file

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