/9H2O/9Agua-BF3/gas CONF7

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF7_orca
B	-0.278698	-1.782736	-0.083904
F	0.764058	-2.080062	0.807595
F	0.198264	-0.841260	-1.030219
F	-0.737359	-2.898384	-0.721821
O	-1.384000	-1.185403	0.722319
H	-2.277135	-1.111468	0.230642
H	-1.187341	-0.271357	1.220610
H	-1.359761	3.528455	-0.483077
H	-0.084779	1.186697	2.102760
H	2.028543	-0.087357	-1.410927
O	1.545883	1.630418	2.345136
H	1.727790	2.189578	1.578123
O	-3.499349	-0.844481	-0.635466
H	-3.131091	-0.238632	-1.326456
H	2.115135	0.855724	2.224224
H	-3.776201	-1.643856	-1.089360
O	-1.001242	1.009516	1.773957
H	-1.140278	1.647402	1.051484
O	-1.009570	2.637412	-0.535076
H	-0.027872	2.719237	-0.578623
O	2.766918	0.473165	-1.143134
H	3.071370	0.069482	-0.312291
O	-2.128240	0.719134	-2.307485
H	-1.807907	1.455736	-1.758510
H	-1.353363	0.161051	-2.421304
O	1.670596	2.723544	-0.411151
H	2.097441	1.880036	-0.737518
H	2.190959	3.444719	-0.770156
O	2.962020	-0.677668	1.411802
H	3.636540	-1.224568	1.819002
H	2.189634	-1.252257	1.264073

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	1.492814
B1	F4	1.364543
B1	F2	1.403750
B1	F3	1.417527
O5	H7	1.059457
O5	H6	1.022205
H8	O19	0.958799
H9	O17	0.989651
H10	O21	0.964933
O11	H12	0.966467
O11	H15	0.968926
O13	H14	0.990017
O13	H16	0.960035
O17	H18	0.973754
O19	H20	0.986064
O21	H22	0.972600
O23	H24	0.972918
O23	H25	0.961689
O26	H27	1.000109
O26	H28	0.959039
O29	H30	0.959108
O29	H31	0.973939

Total SCF energy

	Value	Units
Total Energy	-1010.56135307	Eh
Nuclear Repulsion	1097.98287083	Eh
Electronic Energy	-2108.54422390	Eh
One Electron Energy	-3588.63056779	Eh
Two Electron Energy	1480.08634390	Eh
Potential Energy	-2015.00477456	Eh
Kinetic Energy	1004.44342149	Eh
Virial Ratio	2.00609087

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.55894	-1.45113	1.10781
y	20.06380	-18.48677	1.57703
z	1.44626	-1.93600	-0.48974
μ [Debye]			5.05435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56135307	Eh
Dispersion correction	-0.01339666	Eh
Final Single Point Energy	-1010.46259619	Eh
Nuclear Repulsion	1097.98287083	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF7_orca
B	-0.278493	-1.781840	-0.084519
F	0.764845	-2.079389	0.806696
F	0.197488	-0.839308	-1.030331
F	-0.736947	-2.897831	-0.722983
O	-1.383757	-1.186367	0.723600
H	-2.276349	-1.112813	0.231606
H	-1.186989	-0.271817	1.220898
H	-1.359156	3.527919	-0.482215
H	-0.085634	1.186625	2.102791
H	2.028426	-0.087183	-1.411224
O	1.544050	1.630364	2.343237
H	1.727398	2.189869	1.576726
O	-3.498697	-0.843842	-0.634322
H	-3.131892	-0.238156	-1.325955
H	2.116515	0.857527	2.225160
H	-3.777408	-1.642867	-1.087864
O	-1.001904	1.008580	1.773818
H	-1.141427	1.646977	1.051773
O	-1.009163	2.636314	-0.534052
H	-0.027471	2.717686	-0.581179
O	2.767037	0.471996	-1.142164
H	3.071237	0.066531	-0.311894
O	-2.129731	0.719437	-2.307386
H	-1.806913	1.456564	-1.760334
H	-1.355192	0.161571	-2.424250
O	1.670985	2.722910	-0.410645
H	2.099103	1.880087	-0.737014
H	2.191344	3.444903	-0.768325
O	2.960858	-0.676203	1.414689
H	3.636467	-1.221854	1.821828
H	2.192327	-1.254579	1.259107

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	1.493068
B1	F4	1.365010
B1	F2	1.404049
B1	F3	1.417563
O5	H7	1.059445
O5	H6	1.021856
H8	O19	0.959240
H9	O17	0.989684
H10	O21	0.964687
O11	H12	0.966541
O11	H15	0.968987
O13	H14	0.989827
O13	H16	0.960115
O17	H18	0.973841
O19	H20	0.986185
O21	H22	0.972773
O23	H24	0.973054
O23	H25	0.961656
O26	H27	1.000076
O26	H28	0.959157
O29	H30	0.959137
O29	H31	0.974353

Total SCF energy

	Value	Units
Total Energy	-1010.56137784	Eh
Nuclear Repulsion	1098.07693888	Eh
Electronic Energy	-2108.63831673	Eh
One Electron Energy	-3588.83300902	Eh
Two Electron Energy	1480.19469229	Eh
Potential Energy	-2015.00154822	Eh
Kinetic Energy	1004.44017038	Eh
Virial Ratio	2.00609415

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.56325	-1.44926	1.11400
y	20.05690	-18.47688	1.58001
z	1.44344	-1.94164	-0.49821
μ [Debye]			5.07446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56137784	Eh
Dispersion correction	-0.01339721	Eh
Final Single Point Energy	-1010.4625964	Eh
Nuclear Repulsion	1098.07693888	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF7_orca
B	-0.278493	-1.781840	-0.084519
F	0.764845	-2.079389	0.806696
F	0.197488	-0.839308	-1.030331
F	-0.736947	-2.897831	-0.722983
O	-1.383757	-1.186367	0.723600
H	-2.276349	-1.112813	0.231606
H	-1.186989	-0.271817	1.220898
H	-1.359156	3.527919	-0.482215
H	-0.085634	1.186625	2.102791
H	2.028426	-0.087183	-1.411224
O	1.544050	1.630364	2.343237
H	1.727398	2.189869	1.576726
O	-3.498697	-0.843842	-0.634322
H	-3.131892	-0.238156	-1.325955
H	2.116515	0.857527	2.225160
H	-3.777408	-1.642867	-1.087864
O	-1.001904	1.008580	1.773818
H	-1.141427	1.646977	1.051773
O	-1.009163	2.636314	-0.534052
H	-0.027471	2.717686	-0.581179
O	2.767037	0.471996	-1.142164
H	3.071237	0.066531	-0.311894
O	-2.129731	0.719437	-2.307386
H	-1.806913	1.456564	-1.760334
H	-1.355192	0.161571	-2.424250
O	1.670985	2.722910	-0.410645
H	2.099103	1.880087	-0.737014
H	2.191344	3.444903	-0.768325
O	2.960858	-0.676203	1.414689
H	3.636467	-1.221854	1.821828
H	2.192327	-1.254579	1.259107

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	1.493068
B1	F4	1.365010
B1	F2	1.404049
B1	F3	1.417563
O5	H7	1.059445
O5	H6	1.021856
H8	O19	0.959240
H9	O17	0.989684
H10	O21	0.964687
O11	H12	0.966541
O11	H15	0.968987
O13	H14	0.989827
O13	H16	0.960115
O17	H18	0.973841
O19	H20	0.986185
O21	H22	0.972773
O23	H24	0.973054
O23	H25	0.961656
O26	H27	1.000076
O26	H28	0.959157
O29	H30	0.959137
O29	H31	0.974353

Total SCF energy

	Value	Units
Total Energy	-1010.56138731	Eh
Nuclear Repulsion	1098.07693888	Eh
Electronic Energy	-2108.63832620	Eh
One Electron Energy	-3588.83380180	Eh
Two Electron Energy	1480.19547560	Eh
Potential Energy	-2015.00216649	Eh
Kinetic Energy	1004.44077917	Eh
Virial Ratio	2.00609355

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.56325	-1.44923	1.11402
y	20.05690	-18.47691	1.57999
z	1.44344	-1.94167	-0.49824
μ [Debye]			5.07447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56138731	Eh
Dispersion correction	-0.01339721	Eh
Final Single Point Energy	-1010.46260587	Eh
Nuclear Repulsion	1098.07693888	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/gas CONF7_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498110
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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

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