/9H2O/9Agua-BF3/acidity/gas CONF73

Title:	/9H2O/9Agua-BF3/acidity/gas CONF73_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497928
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H17BF3O9
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]

30
/9H2O/9Agua-BF3/acidity/gas CONF73_orca
B	-0.719483	-1.518767	0.200118
F	-0.661839	-0.993253	1.510087
F	-0.995216	-2.880751	0.252336
F	-1.804974	-0.878419	-0.485378
O	0.542373	-1.225804	-0.454719
H	0.532642	-1.506874	-1.390112
H	0.031074	-0.555094	-3.369836
H	0.267581	0.511348	2.525804
H	2.949195	0.759814	1.290173
O	-1.551962	1.933420	-0.827118
H	-1.772784	0.990822	-0.805949
O	2.756180	-1.207668	1.231728
H	2.061523	-1.317580	0.554145
H	-0.574466	1.925847	-0.740745
H	2.312007	-1.461654	2.042199
O	0.440243	1.401334	2.850791
H	-0.365341	1.876894	2.580960
O	-0.022451	-1.512892	-3.180808
H	-0.936263	-1.656505	-2.923239
O	2.718033	1.703484	1.278237
H	1.969196	1.759886	1.903622
O	0.104351	1.275799	-3.438925
H	-0.716760	1.608127	-3.060758
H	0.734840	1.432756	-2.712972
O	-2.127783	2.094148	1.885756
H	-2.339253	1.159675	1.964553
H	-1.982241	2.207602	0.924968
O	1.133924	1.427685	-0.878153
H	0.959035	0.480237	-0.698508
H	1.776381	1.688936	-0.175498

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	F4	1.434657
B1	F2	1.412624
B1	F3	1.390595
B1	O5	1.451523
O5	H6	0.976757
H7	O18	0.977739
H8	O16	0.963070
H9	O20	0.971644
O10	H11	0.968350
O10	H14	0.981334
O12	H13	0.976600
O12	H15	0.958468
O16	H17	0.973618
O18	H19	0.960218
O20	H21	0.977264
O22	H24	0.974248
O22	H23	0.963159
O25	H27	0.978350
O25	H26	0.961337
O28	H30	0.987283
O28	H29	0.980059

Total SCF energy

	Value	Units
Total Energy	-1010.04965588	Eh
Nuclear Repulsion	1075.69855071	Eh
Electronic Energy	-2085.74820659	Eh
One Electron Energy	-3560.35100833	Eh
Two Electron Energy	1474.60280174	Eh
Potential Energy	-2014.05173517	Eh
Kinetic Energy	1004.00207928	Eh
Virial Ratio	2.00602347

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.67243	-9.35589	-0.68346
y	15.06719	-15.36060	-0.29341
z	-3.30741	3.20870	-0.09871
μ [Debye]			1.90711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04965588	Eh
Dispersion correction	-0.01343278	Eh
Final Single Point Energy	-1009.95289252	Eh
Nuclear Repulsion	1075.69855071	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF73_orca
B	-0.721727	-1.517842	0.201196
F	-0.664687	-0.991955	1.511186
F	-0.996180	-2.879013	0.253982
F	-1.806893	-0.878308	-0.485122
O	0.540399	-1.224448	-0.453230
H	0.529862	-1.506323	-1.388294
H	0.032637	-0.554949	-3.368962
H	0.269767	0.510245	2.527637
H	2.947336	0.760349	1.288897
O	-1.552076	1.934111	-0.827862
H	-1.770670	0.991058	-0.809251
O	2.756775	-1.208447	1.231960
H	2.061086	-1.310666	0.554321
H	-0.574310	1.928218	-0.743790
H	2.311383	-1.462407	2.042096
O	0.442268	1.400535	2.852512
H	-0.365231	1.874518	2.585268
O	-0.020903	-1.513758	-3.183433
H	-0.934821	-1.658437	-2.927762
O	2.717451	1.704520	1.279307
H	1.971223	1.760009	1.907874
O	0.103907	1.275978	-3.439955
H	-0.718374	1.606362	-3.063042
H	0.732908	1.430772	-2.712350
O	-2.125610	2.092270	1.885351
H	-2.340095	1.159072	1.967101
H	-1.981274	2.203509	0.924537
O	1.133485	1.428947	-0.878099
H	0.960579	0.480637	-0.701364
H	1.779541	1.688032	-0.177928

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	F4	1.434441
B1	F2	1.412758
B1	F3	1.389567
B1	O5	1.451660
O5	H6	0.976683
H7	O18	0.978060
H8	O16	0.963284
H9	O20	0.971801
O10	H11	0.968235
O10	H14	0.981391
O12	H13	0.976538
O12	H15	0.958744
O16	H17	0.973722
O18	H19	0.959972
O20	H21	0.977257
O22	H24	0.974173
O22	H23	0.962997
O25	H27	0.977942
O25	H26	0.961013
O28	H30	0.987296
O28	H29	0.980012

Total SCF energy

	Value	Units
Total Energy	-1010.04961501	Eh
Nuclear Repulsion	1075.57931009	Eh
Electronic Energy	-2085.62892510	Eh
One Electron Energy	-3560.10806227	Eh
Two Electron Energy	1474.47913717	Eh
Potential Energy	-2014.05378270	Eh
Kinetic Energy	1004.00416769	Eh
Virial Ratio	2.00602134

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.68891	-9.37438	-0.68547
y	15.05584	-15.35187	-0.29603
z	-3.31794	3.21833	-0.09961
μ [Debye]			1.91468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04961501	Eh
Dispersion correction	-0.01342866	Eh
Final Single Point Energy	-1009.9529055	Eh
Nuclear Repulsion	1075.57931009	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF73_orca
B	-0.726247	-1.515806	0.202888
F	-0.670823	-0.988941	1.512870
F	-0.998450	-2.875536	0.256729
F	-1.810457	-0.877811	-0.485452
O	0.536760	-1.221397	-0.450525
H	0.525792	-1.505936	-1.384493
H	0.033880	-0.556049	-3.371145
H	0.274897	0.507998	2.530936
H	2.945796	0.761332	1.291865
O	-1.549865	1.935416	-0.831674
H	-1.768132	0.992488	-0.812041
O	2.755361	-1.205056	1.231080
H	2.058027	-1.307778	0.555617
H	-0.572149	1.929618	-0.745998
H	2.313930	-1.464238	2.042184
O	0.445611	1.397758	2.859004
H	-0.361534	1.870932	2.588456
O	-0.017282	-1.515600	-3.186826
H	-0.932147	-1.663797	-2.937749
O	2.716952	1.705854	1.280251
H	1.971193	1.761960	1.909558
O	0.102591	1.273199	-3.440981
H	-0.720821	1.605117	-3.068509
H	0.730657	1.432182	-2.713621
O	-2.121889	2.087696	1.884876
H	-2.339771	1.156087	1.970177
H	-1.974967	2.196350	0.924591
O	1.136999	1.429611	-0.882725
H	0.957185	0.484222	-0.698364
H	1.776641	1.692802	-0.178147

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	F4	1.434002
B1	F2	1.413050
B1	F3	1.387753
B1	O5	1.452175
O5	H6	0.976411
H7	O18	0.978432
H8	O16	0.963558
H9	O20	0.971919
O10	H11	0.968059
O10	H14	0.981480
O12	H13	0.976257
O12	H15	0.959128
O16	H17	0.973947
O18	H19	0.959677
O20	H21	0.977411
O22	H24	0.974061
O22	H23	0.962763
O25	H27	0.977517
O25	H26	0.960544
O28	H30	0.987341
O28	H29	0.979838

Total SCF energy

	Value	Units
Total Energy	-1010.04955663	Eh
Nuclear Repulsion	1075.45295612	Eh
Electronic Energy	-2085.50251275	Eh
One Electron Energy	-3559.85720534	Eh
Two Electron Energy	1474.35469259	Eh
Potential Energy	-2014.05755465	Eh
Kinetic Energy	1004.00799803	Eh
Virial Ratio	2.00601744

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.71645	-9.40999	-0.69355
y	15.03533	-15.33678	-0.30144
z	-3.32625	3.23062	-0.09563
μ [Debye]			1.93747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04955663	Eh
Dispersion correction	-0.01342355	Eh
Final Single Point Energy	-1009.95291207	Eh
Nuclear Repulsion	1075.45295612	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF73_orca
B	-0.729209	-1.513970	0.203576
F	-0.675104	-0.986203	1.513428
F	-1.000829	-2.873710	0.257618
F	-1.812872	-0.876344	-0.485519
O	0.534611	-1.218432	-0.448765
H	0.525616	-1.504547	-1.382150
H	0.035329	-0.557667	-3.373756
H	0.275946	0.505596	2.535613
H	2.946673	0.763672	1.292333
O	-1.550812	1.936394	-0.831509
H	-1.768573	0.993247	-0.813321
O	2.752921	-1.200627	1.231079
H	2.055400	-1.310823	0.556897
H	-0.573060	1.931304	-0.748088
H	2.315892	-1.464715	2.042710
O	0.447191	1.395491	2.862568
H	-0.359306	1.868715	2.590427
O	-0.014878	-1.516643	-3.186935
H	-0.931035	-1.666260	-2.942882
O	2.716506	1.707857	1.280742
H	1.969487	1.762496	1.908608
O	0.102468	1.271143	-3.441784
H	-0.720990	1.604238	-3.070404
H	0.730639	1.431105	-2.714568
O	-2.118925	2.083907	1.886479
H	-2.336160	1.151823	1.969755
H	-1.974206	2.195985	0.926092
O	1.135786	1.431977	-0.882320
H	0.960816	0.484686	-0.703151
H	1.778407	1.693038	-0.179907

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	F4	1.433787
B1	F2	1.413215
B1	F3	1.387657
B1	O5	1.452630
O5	H6	0.976294
H7	O18	0.978293
H8	O16	0.963399
H9	O20	0.971904
O10	H11	0.968131
O10	H14	0.981317
O12	H13	0.976320
O12	H15	0.958896
O16	H17	0.973878
O18	H19	0.959839
O20	H21	0.977363
O22	H24	0.974182
O22	H23	0.962787
O25	H27	0.977675
O25	H26	0.960680
O28	H30	0.987167
O28	H29	0.979835

Total SCF energy

	Value	Units
Total Energy	-1010.04952722	Eh
Nuclear Repulsion	1075.46227266	Eh
Electronic Energy	-2085.51179988	Eh
One Electron Energy	-3559.89823881	Eh
Two Electron Energy	1474.38643893	Eh
Potential Energy	-2014.05604159	Eh
Kinetic Energy	1004.00651437	Eh
Virial Ratio	2.00601890

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.74956	-9.43351	-0.68394
y	15.00784	-15.32355	-0.31571
z	-3.34404	3.23319	-0.11085
μ [Debye]			1.93534

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04952722	Eh
Dispersion correction	-0.01341942	Eh
Final Single Point Energy	-1009.9529094	Eh
Nuclear Repulsion	1075.46227266	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF73_orca
B	-0.731568	-1.512631	0.203442
F	-0.678111	-0.985023	1.513424
F	-1.003479	-2.872980	0.256894
F	-1.814931	-0.874633	-0.485539
O	0.532945	-1.217138	-0.448298
H	0.525639	-1.503732	-1.381516
H	0.037436	-0.558824	-3.373699
H	0.277447	0.504020	2.539464
H	2.946085	0.764548	1.289044
O	-1.550872	1.937394	-0.831940
H	-1.770247	0.994519	-0.812729
O	2.753200	-1.202789	1.231375
H	2.053563	-1.305399	0.557712
H	-0.573262	1.931188	-0.748488
H	2.314996	-1.462540	2.043244
O	0.448401	1.394562	2.864243
H	-0.359179	1.866327	2.593230
O	-0.012771	-1.517735	-3.187744
H	-0.929190	-1.667995	-2.944552
O	2.716234	1.708808	1.280257
H	1.969604	1.761991	1.908636
O	0.102827	1.270468	-3.443616
H	-0.720520	1.602234	-3.070587
H	0.731451	1.429045	-2.716377
O	-2.117236	2.081246	1.887384
H	-2.330255	1.147666	1.968189
H	-1.973851	2.196428	0.926925
O	1.136206	1.432953	-0.883281
H	0.958636	0.486569	-0.701337
H	1.778522	1.694240	-0.180858

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	F4	1.433671
B1	F2	1.413252
B1	F3	1.388287
B1	O5	1.452954
O5	H6	0.976261
H7	O18	0.978065
H8	O16	0.963209
H9	O20	0.971872
O10	H11	0.968250
O10	H14	0.981185
O12	H13	0.976649
O12	H15	0.958449
O16	H17	0.973753
O18	H19	0.959971
O20	H21	0.977315
O22	H24	0.974265
O22	H23	0.962870
O25	H27	0.977910
O25	H26	0.960978
O28	H30	0.987035
O28	H29	0.979937

Total SCF energy

	Value	Units
Total Energy	-1010.04947585	Eh
Nuclear Repulsion	1075.33083367	Eh
Electronic Energy	-2085.38030952	Eh
One Electron Energy	-3559.61808684	Eh
Two Electron Energy	1474.23777731	Eh
Potential Energy	-2014.05435797	Eh
Kinetic Energy	1004.00488212	Eh
Virial Ratio	2.00602048

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.76972	-9.45527	-0.68554
y	15.00033	-15.31146	-0.31113
z	-3.33953	3.23204	-0.10749
μ [Debye]			1.93298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04947585	Eh
Dispersion correction	-0.01341879	Eh
Final Single Point Energy	-1009.95291046	Eh
Nuclear Repulsion	1075.33083367	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF73_orca
B	-0.731568	-1.512631	0.203442
F	-0.678111	-0.985023	1.513424
F	-1.003479	-2.872980	0.256894
F	-1.814931	-0.874633	-0.485539
O	0.532945	-1.217138	-0.448298
H	0.525639	-1.503732	-1.381516
H	0.037436	-0.558824	-3.373699
H	0.277447	0.504020	2.539464
H	2.946085	0.764548	1.289044
O	-1.550872	1.937394	-0.831940
H	-1.770247	0.994519	-0.812729
O	2.753200	-1.202789	1.231375
H	2.053563	-1.305399	0.557712
H	-0.573262	1.931188	-0.748488
H	2.314996	-1.462540	2.043244
O	0.448401	1.394562	2.864243
H	-0.359179	1.866327	2.593230
O	-0.012771	-1.517735	-3.187744
H	-0.929190	-1.667995	-2.944552
O	2.716234	1.708808	1.280257
H	1.969604	1.761991	1.908636
O	0.102827	1.270468	-3.443616
H	-0.720520	1.602234	-3.070587
H	0.731451	1.429045	-2.716377
O	-2.117236	2.081246	1.887384
H	-2.330255	1.147666	1.968189
H	-1.973851	2.196428	0.926925
O	1.136206	1.432953	-0.883281
H	0.958636	0.486569	-0.701337
H	1.778522	1.694240	-0.180858

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	F4	1.433671
B1	F2	1.413252
B1	F3	1.388287
B1	O5	1.452954
O5	H6	0.976261
H7	O18	0.978065
H8	O16	0.963209
H9	O20	0.971872
O10	H11	0.968250
O10	H14	0.981185
O12	H13	0.976649
O12	H15	0.958449
O16	H17	0.973753
O18	H19	0.959971
O20	H21	0.977315
O22	H24	0.974265
O22	H23	0.962870
O25	H27	0.977910
O25	H26	0.960978
O28	H30	0.987035
O28	H29	0.979937

Total SCF energy

	Value	Units
Total Energy	-1010.04946712	Eh
Nuclear Repulsion	1075.33083367	Eh
Electronic Energy	-2085.38030079	Eh
One Electron Energy	-3559.61782461	Eh
Two Electron Energy	1474.23752382	Eh
Potential Energy	-2014.05379273	Eh
Kinetic Energy	1004.00432561	Eh
Virial Ratio	2.00602103

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.76972	-9.45529	-0.68557
y	15.00033	-15.31149	-0.31116
z	-3.33953	3.23197	-0.10756
μ [Debye]			1.93309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04946712	Eh
Dispersion correction	-0.01341879	Eh
Final Single Point Energy	-1009.95290173	Eh
Nuclear Repulsion	1075.33083367	Eh

Report data

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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