/9H2O/9Agua-BF3/acidity/gas CONF18

Title:	/9H2O/9Agua-BF3/acidity/gas CONF18_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497872
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 )

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF18_orca
B	-0.854087	-1.357177	0.193125
F	-2.251843	-1.341551	-0.018679
F	-0.547612	-0.616674	1.356426
F	-0.440332	-2.678642	0.375791
O	-0.170594	-0.722252	-0.932711
H	-0.584114	-0.974399	-1.761393
H	1.382224	0.128124	2.056035
H	-2.556827	2.007189	-1.893165
H	2.990927	-0.143612	-1.040989
O	-3.400269	1.345238	-0.547123
H	-2.878680	1.729856	0.189986
O	3.046687	1.484375	-0.227394
H	2.874603	1.133119	0.668580
H	-3.208753	0.401817	-0.481209
H	2.210071	1.888388	-0.493329
O	-1.988808	2.484480	-2.544449
H	-2.283221	3.394570	-2.493198
O	2.339408	0.149436	2.142531
H	2.599381	-0.757971	1.883195
O	2.750999	-1.048277	-1.331644
H	1.784043	-1.027797	-1.327025
O	0.182241	2.020417	-0.827745
H	0.104958	1.045796	-0.845650
H	-0.419382	2.306142	-1.540532
O	-1.569459	2.230197	1.317103
H	-0.870117	2.301550	0.634754
H	-1.384048	1.376221	1.720371
O	2.759015	-2.384086	1.062878
H	2.888807	-2.004369	0.166109
H	1.850784	-2.701560	1.044079

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	O5	1.462121
B1	F2	1.413799
B1	F3	1.412636
B1	F4	1.396721
O5	H6	0.959839
H7	O18	0.961320
H8	O16	0.987230
H9	O20	0.980033
O10	H14	0.964918
O10	H11	0.981487
O12	H13	0.977631
O12	H15	0.966372
O16	H17	0.957898
O18	H19	0.978892
O20	H21	0.967184
O22	H23	0.977844
O22	H24	0.975528
O25	H27	0.962433
O25	H26	0.979679
O28	H29	0.982459
O28	H30	0.962303

Total SCF energy

	Value	Units
Total Energy	-1010.04984902	Eh
Nuclear Repulsion	1059.83272615	Eh
Electronic Energy	-2069.88257517	Eh
One Electron Energy	-3528.50513927	Eh
Two Electron Energy	1458.62256410	Eh
Potential Energy	-2014.05922366	Eh
Kinetic Energy	1004.00937464	Eh
Virial Ratio	2.00601635

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.09607	-9.64781	-1.55173
y	15.08192	-14.59466	0.48726
z	-5.10625	4.30890	-0.79736
μ [Debye]			4.60414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04984902	Eh
Dispersion correction	-0.01304696	Eh
Final Single Point Energy	-1009.95546965	Eh
Nuclear Repulsion	1059.83272615	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF18_orca
B	-0.854884	-1.360292	0.192970
F	-2.251556	-1.347374	-0.021386
F	-0.552517	-0.616989	1.355814
F	-0.437843	-2.680571	0.375440
O	-0.170455	-0.723560	-0.931794
H	-0.582913	-0.974373	-1.760694
H	1.386452	0.131550	2.060379
H	-2.562189	2.010661	-1.892181
H	2.992486	-0.146829	-1.040775
O	-3.401233	1.345654	-0.547418
H	-2.876426	1.730390	0.186905
O	3.045660	1.482015	-0.228991
H	2.872304	1.132880	0.667262
H	-3.208422	0.402720	-0.483077
H	2.210179	1.887655	-0.496023
O	-1.985755	2.484137	-2.539284
H	-2.280927	3.394686	-2.495639
O	2.344380	0.150512	2.138289
H	2.598004	-0.760020	1.883759
O	2.748304	-1.048732	-1.335947
H	1.781686	-1.028555	-1.318057
O	0.183269	2.021698	-0.825283
H	0.106588	1.046937	-0.840738
H	-0.416275	2.306379	-1.540399
O	-1.571692	2.227982	1.317246
H	-0.874153	2.304078	0.634038
H	-1.381545	1.374842	1.719552
O	2.758602	-2.383914	1.060881
H	2.887372	-1.997634	0.166821
H	1.849508	-2.697386	1.043049

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	O5	1.462520
B1	F2	1.413085
B1	F3	1.412845
B1	F4	1.396551
O5	H6	0.959221
H7	O18	0.961278
H8	O16	0.987521
H9	O20	0.979888
O10	H14	0.964593
O10	H11	0.981160
O12	H13	0.977352
O12	H15	0.966374
O16	H17	0.958191
O18	H19	0.978866
O20	H21	0.966994
O22	H23	0.977895
O22	H24	0.975647
O25	H27	0.962213
O25	H26	0.979349
O28	H29	0.982414
O28	H30	0.961787

Total SCF energy

	Value	Units
Total Energy	-1010.04991377	Eh
Nuclear Repulsion	1059.89189265	Eh
Electronic Energy	-2069.94180642	Eh
One Electron Energy	-3528.62105235	Eh
Two Electron Energy	1458.67924593	Eh
Potential Energy	-2014.06632024	Eh
Kinetic Energy	1004.01640646	Eh
Virial Ratio	2.00600937

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.10068	-9.65802	-1.55734
y	15.11838	-14.61467	0.50371
z	-5.08892	4.30464	-0.78428
μ [Debye]			4.61330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04991377	Eh
Dispersion correction	-0.01304947	Eh
Final Single Point Energy	-1009.95549599	Eh
Nuclear Repulsion	1059.89189265	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF18_orca
B	-0.854434	-1.362113	0.193473
F	-2.250488	-1.350509	-0.022167
F	-0.553218	-0.618338	1.356544
F	-0.435727	-2.681816	0.375845
O	-0.168832	-0.724554	-0.930420
H	-0.580846	-0.973908	-1.759855
H	1.386986	0.132435	2.060586
H	-2.557976	2.010216	-1.890202
H	2.990264	-0.145250	-1.045616
O	-3.401210	1.347150	-0.548412
H	-2.877315	1.729027	0.188050
O	3.046142	1.481255	-0.229091
H	2.872190	1.130666	0.666545
H	-3.210721	0.403724	-0.485558
H	2.210493	1.886055	-0.496990
O	-1.984178	2.484848	-2.539084
H	-2.280737	3.394953	-2.494947
O	2.344816	0.152476	2.138770
H	2.599971	-0.756696	1.880757
O	2.746109	-1.049429	-1.333297
H	1.779477	-1.028144	-1.318614
O	0.184139	2.022721	-0.824297
H	0.108118	1.047985	-0.838592
H	-0.416745	2.306672	-1.538680
O	-1.573162	2.227889	1.316034
H	-0.874177	2.304826	0.634657
H	-1.383689	1.374616	1.718261
O	2.755808	-2.380297	1.062174
H	2.886735	-2.000240	0.165857
H	1.848229	-2.697667	1.042984

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	O5	1.462760
B1	F2	1.412658
B1	F3	1.413034
B1	F4	1.396492
O5	H6	0.959112
H7	O18	0.961225
H8	O16	0.987708
H9	O20	0.979751
O10	H14	0.964515
O10	H11	0.981159
O12	H13	0.977413
O12	H15	0.966407
O16	H17	0.958220
O18	H19	0.978912
O20	H21	0.966978
O22	H23	0.977800
O22	H24	0.975722
O25	H27	0.962165
O25	H26	0.979170
O28	H29	0.982329
O28	H30	0.961661

Total SCF energy

	Value	Units
Total Energy	-1010.04995189	Eh
Nuclear Repulsion	1059.97344741	Eh
Electronic Energy	-2070.02339930	Eh
One Electron Energy	-3528.79001407	Eh
Two Electron Energy	1458.76661477	Eh
Potential Energy	-2014.06735155	Eh
Kinetic Energy	1004.01739966	Eh
Virial Ratio	2.00600841

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.09514	-9.65525	-1.56012
y	15.12785	-14.63076	0.49709
z	-5.09922	4.30733	-0.79188
μ [Debye]			4.62310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04995189	Eh
Dispersion correction	-0.01305148	Eh
Final Single Point Energy	-1009.95550951	Eh
Nuclear Repulsion	1059.97344741	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF18_orca
B	-0.853307	-1.362637	0.193998
F	-2.249133	-1.351627	-0.021941
F	-0.552062	-0.619544	1.357628
F	-0.434138	-2.682223	0.376829
O	-0.167394	-0.724835	-0.929781
H	-0.579802	-0.973173	-1.759660
H	1.386892	0.134189	2.059836
H	-2.554484	2.009819	-1.889111
H	2.989230	-0.147649	-1.043396
O	-3.401200	1.347622	-0.549705
H	-2.878411	1.728524	0.188564
O	3.046175	1.481034	-0.231326
H	2.874395	1.129028	0.664586
H	-3.212560	0.403762	-0.487031
H	2.210330	1.887252	-0.496224
O	-1.982417	2.485226	-2.539033
H	-2.279153	3.395092	-2.494208
O	2.344769	0.153612	2.137884
H	2.599673	-0.755648	1.878886
O	2.743778	-1.050290	-1.334997
H	1.776902	-1.027974	-1.319025
O	0.184341	2.023186	-0.823151
H	0.108920	1.048661	-0.838606
H	-0.417076	2.307464	-1.537008
O	-1.574910	2.226883	1.315631
H	-0.874048	2.304149	0.636073
H	-1.386650	1.373025	1.717466
O	2.755222	-2.378881	1.062079
H	2.884993	-1.999661	0.165049
H	1.847147	-2.695824	1.044408

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	O5	1.462924
B1	F2	1.412473
B1	F3	1.413142
B1	F4	1.396580
O5	H6	0.959402
H7	O18	0.961248
H8	O16	0.987761
H9	O20	0.979816
O10	H14	0.964565
O10	H11	0.981548
O12	H13	0.977791
O12	H15	0.966344
O16	H17	0.958080
O18	H19	0.979188
O20	H21	0.967265
O22	H23	0.977561
O22	H24	0.975760
O25	H27	0.962282
O25	H26	0.979274
O28	H29	0.982502
O28	H30	0.961959

Total SCF energy

	Value	Units
Total Energy	-1010.04998966	Eh
Nuclear Repulsion	1060.04213509	Eh
Electronic Energy	-2070.09212475	Eh
One Electron Energy	-3528.92601621	Eh
Two Electron Energy	1458.83389146	Eh
Potential Energy	-2014.06466448	Eh
Kinetic Energy	1004.01467482	Eh
Virial Ratio	2.00601118

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.08315	-9.64823	-1.56508
y	15.13420	-14.63542	0.49878
z	-5.09859	4.31387	-0.78473
μ [Debye]			4.62722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04998966	Eh
Dispersion correction	-0.01305504	Eh
Final Single Point Energy	-1009.95551379	Eh
Nuclear Repulsion	1060.04213509	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF18_orca
B	-0.853307	-1.362637	0.193998
F	-2.249133	-1.351627	-0.021941
F	-0.552062	-0.619544	1.357628
F	-0.434138	-2.682223	0.376829
O	-0.167394	-0.724835	-0.929781
H	-0.579802	-0.973173	-1.759660
H	1.386892	0.134189	2.059836
H	-2.554484	2.009819	-1.889111
H	2.989230	-0.147649	-1.043396
O	-3.401200	1.347622	-0.549705
H	-2.878411	1.728524	0.188564
O	3.046175	1.481034	-0.231326
H	2.874395	1.129028	0.664586
H	-3.212560	0.403762	-0.487031
H	2.210330	1.887252	-0.496224
O	-1.982417	2.485226	-2.539033
H	-2.279153	3.395092	-2.494208
O	2.344769	0.153612	2.137884
H	2.599673	-0.755648	1.878886
O	2.743778	-1.050290	-1.334997
H	1.776902	-1.027974	-1.319025
O	0.184341	2.023186	-0.823151
H	0.108920	1.048661	-0.838606
H	-0.417076	2.307464	-1.537008
O	-1.574910	2.226883	1.315631
H	-0.874048	2.304149	0.636073
H	-1.386650	1.373025	1.717466
O	2.755222	-2.378881	1.062079
H	2.884993	-1.999661	0.165049
H	1.847147	-2.695824	1.044408

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	O5	1.462924
B1	F2	1.412473
B1	F3	1.413142
B1	F4	1.396580
O5	H6	0.959402
H7	O18	0.961248
H8	O16	0.987761
H9	O20	0.979816
O10	H14	0.964565
O10	H11	0.981548
O12	H13	0.977791
O12	H15	0.966344
O16	H17	0.958080
O18	H19	0.979188
O20	H21	0.967265
O22	H23	0.977561
O22	H24	0.975760
O25	H27	0.962282
O25	H26	0.979274
O28	H29	0.982502
O28	H30	0.961959

Total SCF energy

	Value	Units
Total Energy	-1010.04997798	Eh
Nuclear Repulsion	1060.04213509	Eh
Electronic Energy	-2070.09211307	Eh
One Electron Energy	-3528.92540774	Eh
Two Electron Energy	1458.83329467	Eh
Potential Energy	-2014.06392938	Eh
Kinetic Energy	1004.01395140	Eh
Virial Ratio	2.00601190

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.08315	-9.64826	-1.56511
y	15.13420	-14.63538	0.49881
z	-5.09859	4.31381	-0.78479
μ [Debye]			4.62739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04997798	Eh
Dispersion correction	-0.01305504	Eh
Final Single Point Energy	-1009.95550211	Eh
Nuclear Repulsion	1060.04213509	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