/9H2O/9Agua-BF3/acidity/gas CONF3

Title:	/9H2O/9Agua-BF3/acidity/gas CONF3_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497896
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 CONF3_orca
B	-0.547432	-1.176429	1.100813
F	-1.585151	-1.055742	2.029360
F	0.334730	-0.081433	1.277010
F	0.162988	-2.362554	1.327717
O	-1.040030	-1.123692	-0.272532
H	-1.405638	-1.971191	-0.533793
H	1.544244	-2.733630	-0.552412
H	-1.643008	2.395430	1.329616
H	2.980285	0.836874	-0.452087
O	0.101383	2.590110	0.327169
H	-0.284190	2.548303	-0.576623
O	3.346109	-0.611882	0.597946
H	3.122964	-1.323248	-0.033150
H	0.214734	1.669397	0.592883
H	2.582240	-0.584927	1.181390
O	-2.480066	2.011652	1.636777
H	-2.230516	1.167180	2.025011
O	2.222076	-2.475484	-1.183728
H	1.789903	-1.798195	-1.737669
O	2.599739	1.473643	-1.089854
H	2.041638	2.066068	-0.571760
O	-3.052716	0.868763	-0.902465
H	-2.484897	0.107176	-0.710890
H	-3.062505	1.346036	-0.053650
O	-1.026631	2.239900	-2.154932
H	-1.841015	1.797715	-1.832631
H	-0.491325	1.531932	-2.532747
O	0.821647	-0.253851	-2.286306
H	1.460436	0.390102	-1.906209
H	0.181494	-0.441723	-1.581544

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	1.401098
B1	O5	1.459969
B1	F2	1.397722
B1	F3	1.417135
O5	H6	0.959261
H7	O18	0.961590
H8	O16	0.970721
H9	O20	0.978283
O10	H11	0.983491
O10	H14	0.964969
O12	H13	0.976789
O12	H15	0.961576
O16	H17	0.962358
O18	H19	0.975881
O20	H21	0.964814
O22	H24	0.973844
O22	H23	0.969089
O25	H27	0.964632
O25	H26	0.981135
O28	H29	0.983464
O28	H30	0.970454

Total SCF energy

	Value	Units
Total Energy	-1010.05212944	Eh
Nuclear Repulsion	1078.89185714	Eh
Electronic Energy	-2088.94398658	Eh
One Electron Energy	-3566.01992167	Eh
Two Electron Energy	1477.07593509	Eh
Potential Energy	-2014.06526812	Eh
Kinetic Energy	1004.01313867	Eh
Virial Ratio	2.00601485

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.77732	-4.22737	-0.45005
y	10.58817	-11.73575	-1.14758
z	-13.02610	13.40120	0.37509
μ [Debye]			3.27505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05212944	Eh
Dispersion correction	-0.01370406	Eh
Final Single Point Energy	-1009.95826679	Eh
Nuclear Repulsion	1078.89185714	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF3_orca
B	-0.547341	-1.176555	1.101013
F	-1.585213	-1.055974	2.029396
F	0.334248	-0.081138	1.277158
F	0.163672	-2.362329	1.328028
O	-1.039633	-1.123555	-0.272406
H	-1.405423	-1.970983	-0.533690
H	1.544110	-2.733391	-0.552184
H	-1.644077	2.395472	1.329281
H	2.979959	0.836113	-0.451349
O	0.098223	2.590501	0.328283
H	-0.280628	2.547689	-0.578326
O	3.346377	-0.612779	0.598394
H	3.122674	-1.323572	-0.033086
H	0.215392	1.670068	0.593340
H	2.581984	-0.584698	1.181123
O	-2.480595	2.011258	1.637179
H	-2.230210	1.167047	2.025441
O	2.222110	-2.476102	-1.183662
H	1.790154	-1.799436	-1.738409
O	2.601536	1.473005	-1.090133
H	2.042526	2.065924	-0.573489
O	-3.052467	0.868421	-0.902402
H	-2.485203	0.106686	-0.709813
H	-3.062816	1.346314	-0.053932
O	-1.027468	2.240654	-2.154694
H	-1.841391	1.797140	-1.833282
H	-0.490920	1.533658	-2.532616
O	0.823803	-0.255322	-2.285552
H	1.457013	0.394494	-1.906098
H	0.181100	-0.442312	-1.582803

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	1.401119
B1	O5	1.459945
B1	F2	1.397717
B1	F3	1.417097
O5	H6	0.959274
H7	O18	0.961585
H8	O16	0.970662
H9	O20	0.978203
O10	H11	0.983515
O10	H14	0.964977
O12	H13	0.976748
O12	H15	0.961592
O16	H17	0.962358
O18	H19	0.975811
O20	H21	0.964866
O22	H24	0.973853
O22	H23	0.969082
O25	H27	0.964651
O25	H26	0.981061
O28	H29	0.983464
O28	H30	0.970509

Total SCF energy

	Value	Units
Total Energy	-1010.05208915	Eh
Nuclear Repulsion	1078.83318128	Eh
Electronic Energy	-2088.88527044	Eh
One Electron Energy	-3565.90086353	Eh
Two Electron Energy	1477.01559309	Eh
Potential Energy	-2014.06591889	Eh
Kinetic Energy	1004.01382974	Eh
Virial Ratio	2.00601412

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.77607	-4.22655	-0.45048
y	10.59300	-11.73461	-1.14161
z	-13.03308	13.40095	0.36787
μ [Debye]			3.25661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05208915	Eh
Dispersion correction	-0.01370213	Eh
Final Single Point Energy	-1009.95825975	Eh
Nuclear Repulsion	1078.83318128	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF3_orca
B	-0.547309	-1.176595	1.101113
F	-1.585214	-1.056195	2.029479
F	0.334207	-0.081129	1.277354
F	0.163768	-2.362338	1.328087
O	-1.039632	-1.123626	-0.272306
H	-1.405434	-1.971034	-0.533587
H	1.544059	-2.733196	-0.552443
H	-1.643579	2.395223	1.328610
H	2.979873	0.836193	-0.452093
O	0.100962	2.590305	0.327307
H	-0.283961	2.548432	-0.576754
O	3.346008	-0.612467	0.598084
H	3.122581	-1.323610	-0.033146
H	0.214704	1.669638	0.592969
H	2.581903	-0.584933	1.181202
O	-2.480251	2.011598	1.636981
H	-2.230241	1.167292	2.025275
O	2.221843	-2.475844	-1.184128
H	1.789992	-1.798425	-1.738132
O	2.600361	1.473607	-1.089816
H	2.042037	2.065989	-0.571921
O	-3.052253	0.868486	-0.902557
H	-2.485048	0.106718	-0.709903
H	-3.062732	1.346296	-0.054036
O	-1.026588	2.240095	-2.154933
H	-1.840884	1.797523	-1.832969
H	-0.490947	1.532449	-2.532821
O	0.822251	-0.254044	-2.286088
H	1.459207	0.391983	-1.906502
H	0.181805	-0.442089	-1.581616

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	1.401119
B1	O5	1.459955
B1	F2	1.397715
B1	F3	1.417102
O5	H6	0.959260
H7	O18	0.961586
H8	O16	0.970712
H9	O20	0.978272
O10	H11	0.983486
O10	H14	0.964957
O12	H13	0.976778
O12	H15	0.961583
O16	H17	0.962356
O18	H19	0.975865
O20	H21	0.964809
O22	H24	0.973858
O22	H23	0.969086
O25	H27	0.964611
O25	H26	0.981126
O28	H29	0.983438
O28	H30	0.970470

Total SCF energy

	Value	Units
Total Energy	-1010.05211626	Eh
Nuclear Repulsion	1078.87208304	Eh
Electronic Energy	-2088.92419930	Eh
One Electron Energy	-3565.97820890	Eh
Two Electron Energy	1477.05400961	Eh
Potential Energy	-2014.06543450	Eh
Kinetic Energy	1004.01331824	Eh
Virial Ratio	2.00601466

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.77441	-4.22707	-0.45266
y	10.59018	-11.73592	-1.14574
z	-13.02997	13.40304	0.37308
μ [Debye]			3.27172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05211626	Eh
Dispersion correction	-0.01370374	Eh
Final Single Point Energy	-1009.95826492	Eh
Nuclear Repulsion	1078.87208304	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF3_orca
B	-0.547138	-1.176520	1.101284
F	-1.585133	-1.056650	2.029602
F	0.334082	-0.080819	1.277691
F	0.164190	-2.362119	1.328181
O	-1.039462	-1.123747	-0.272147
H	-1.405337	-1.971148	-0.533369
H	1.543670	-2.733376	-0.552939
H	-1.643283	2.395716	1.329742
H	2.980104	0.836484	-0.452035
O	0.099295	2.590554	0.327656
H	-0.282582	2.548018	-0.577665
O	3.345564	-0.612391	0.597888
H	3.122580	-1.323795	-0.033198
H	0.214862	1.670067	0.593229
H	2.581611	-0.585409	1.181229
O	-2.480321	2.011624	1.636486
H	-2.230524	1.167519	2.025353
O	2.221601	-2.475617	-1.184303
H	1.789774	-1.798119	-1.738249
O	2.600149	1.473592	-1.089801
H	2.042279	2.066299	-0.571790
O	-3.052450	0.868279	-0.902573
H	-2.484366	0.106998	-0.710526
H	-3.062909	1.345750	-0.053909
O	-1.026857	2.240079	-2.155099
H	-1.840836	1.797120	-1.832883
H	-0.490981	1.532615	-2.533042
O	0.821629	-0.253575	-2.286296
H	1.460687	0.390208	-1.906433
H	0.181594	-0.441339	-1.581376

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	1.401112
B1	O5	1.459959
B1	F2	1.397704
B1	F3	1.417120
O5	H6	0.959265
H7	O18	0.961588
H8	O16	0.970696
H9	O20	0.978273
O10	H11	0.983486
O10	H14	0.964977
O12	H13	0.976774
O12	H15	0.961581
O16	H17	0.962356
O18	H19	0.975876
O20	H21	0.964809
O22	H24	0.973816
O22	H23	0.969098
O25	H27	0.964629
O25	H26	0.981121
O28	H29	0.983437
O28	H30	0.970470

Total SCF energy

	Value	Units
Total Energy	-1010.05211768	Eh
Nuclear Repulsion	1078.87748061	Eh
Electronic Energy	-2088.92959829	Eh
One Electron Energy	-3565.99257494	Eh
Two Electron Energy	1477.06297665	Eh
Potential Energy	-2014.06571958	Eh
Kinetic Energy	1004.01360190	Eh
Virial Ratio	2.00601438

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.77916	-4.22379	-0.44463
y	10.58860	-11.73576	-1.14716
z	-13.03065	13.40453	0.37388
μ [Debye]			3.26842

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05211768	Eh
Dispersion correction	-0.01370348	Eh
Final Single Point Energy	-1009.95826777	Eh
Nuclear Repulsion	1078.87748061	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF3_orca
B	-0.547138	-1.176520	1.101284
F	-1.585133	-1.056650	2.029602
F	0.334082	-0.080819	1.277691
F	0.164190	-2.362119	1.328181
O	-1.039462	-1.123747	-0.272147
H	-1.405337	-1.971148	-0.533369
H	1.543670	-2.733376	-0.552939
H	-1.643283	2.395716	1.329742
H	2.980104	0.836484	-0.452035
O	0.099295	2.590554	0.327656
H	-0.282582	2.548018	-0.577665
O	3.345564	-0.612391	0.597888
H	3.122580	-1.323795	-0.033198
H	0.214862	1.670067	0.593229
H	2.581611	-0.585409	1.181229
O	-2.480321	2.011624	1.636486
H	-2.230524	1.167519	2.025353
O	2.221601	-2.475617	-1.184303
H	1.789774	-1.798119	-1.738249
O	2.600149	1.473592	-1.089801
H	2.042279	2.066299	-0.571790
O	-3.052450	0.868279	-0.902573
H	-2.484366	0.106998	-0.710526
H	-3.062909	1.345750	-0.053909
O	-1.026857	2.240079	-2.155099
H	-1.840836	1.797120	-1.832883
H	-0.490981	1.532615	-2.533042
O	0.821629	-0.253575	-2.286296
H	1.460687	0.390208	-1.906433
H	0.181594	-0.441339	-1.581376

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	1.401112
B1	O5	1.459959
B1	F2	1.397704
B1	F3	1.417120
O5	H6	0.959265
H7	O18	0.961588
H8	O16	0.970696
H9	O20	0.978273
O10	H11	0.983486
O10	H14	0.964977
O12	H13	0.976774
O12	H15	0.961581
O16	H17	0.962356
O18	H19	0.975876
O20	H21	0.964809
O22	H24	0.973816
O22	H23	0.969098
O25	H27	0.964629
O25	H26	0.981121
O28	H29	0.983437
O28	H30	0.970470

Total SCF energy

	Value	Units
Total Energy	-1010.05210744	Eh
Nuclear Repulsion	1078.87748061	Eh
Electronic Energy	-2088.92958804	Eh
One Electron Energy	-3565.99228815	Eh
Two Electron Energy	1477.06270010	Eh
Potential Energy	-2014.06541758	Eh
Kinetic Energy	1004.01331015	Eh
Virial Ratio	2.00601466

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.77916	-4.22414	-0.44498
y	10.58860	-11.73564	-1.14704
z	-13.03065	13.40443	0.37378
μ [Debye]			3.26838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05210744	Eh
Dispersion correction	-0.01370348	Eh
Final Single Point Energy	-1009.95825753	Eh
Nuclear Repulsion	1078.87748061	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