/9H2O/9Agua-BF3/acidity/gas CONF43

Title:	/9H2O/9Agua-BF3/acidity/gas CONF43_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497910
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 CONF43_orca
B	-1.247957	-1.617514	-0.538776
F	-2.580730	-1.796827	-0.885689
F	-1.066201	-1.952655	0.826893
F	-0.431789	-2.461454	-1.320083
O	-0.833482	-0.217245	-0.687513
H	-1.207129	0.267140	-1.449167
H	1.037894	3.207086	1.578195
H	0.608416	0.821065	2.037622
H	1.622196	-2.478935	-0.996937
O	1.820141	0.583398	-0.701382
H	1.890329	0.723684	0.265481
O	-1.574119	1.877835	-2.346432
H	-0.733264	2.354902	-2.155320
H	0.907888	0.239536	-0.797189
H	-2.202867	2.251285	-1.726147
O	1.570748	0.723962	2.078533
H	1.702653	-0.245916	2.173263
O	0.244999	3.604372	1.207596
H	-0.430650	2.918711	1.338923
O	2.484810	-2.205548	-0.661816
H	2.481318	-1.243212	-0.801675
O	0.749235	3.077189	-1.560721
H	0.563325	3.407376	-0.664436
H	1.291103	2.284137	-1.401091
O	-1.251698	1.243636	1.432633
H	-1.860633	0.744493	1.980125
H	-1.130817	0.690366	0.610225
O	1.632563	-2.012379	1.994978
H	0.699828	-2.131591	1.778468
H	2.073884	-2.172180	1.136654

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	1.467878
B1	F3	1.417888
B1	F2	1.388807
B1	F4	1.410250
O5	H6	0.976912
H7	O18	0.961178
H8	O16	0.968083
H9	O20	0.964961
O10	H14	0.979605
O10	H11	0.979505
O12	H13	0.985471
O12	H15	0.958928
O16	H17	0.983380
O18	H19	0.971535
O20	H21	0.972452
O22	H24	0.973670
O22	H23	0.973094
O25	H26	0.959006
O25	H27	0.998536
O28	H30	0.978274
O28	H29	0.964926

Total SCF energy

	Value	Units
Total Energy	-1010.05246418	Eh
Nuclear Repulsion	1072.59252260	Eh
Electronic Energy	-2082.64498678	Eh
One Electron Energy	-3554.28427067	Eh
Two Electron Energy	1471.63928389	Eh
Potential Energy	-2014.04619890	Eh
Kinetic Energy	1003.99373471	Eh
Virial Ratio	2.00603463

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	11.99085	-12.79026	-0.79941
y	18.92372	-18.17398	0.74974
z	5.35483	-4.38281	0.97202
μ [Debye]			3.72353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05246418	Eh
Dispersion correction	-0.01366036	Eh
Final Single Point Energy	-1009.95524633	Eh
Nuclear Repulsion	1072.5925226	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF43_orca
B	-1.249046	-1.617584	-0.536872
F	-2.582640	-1.795783	-0.881528
F	-1.066524	-1.950469	0.829105
F	-0.434494	-2.463371	-1.318051
O	-0.833479	-0.217929	-0.688793
H	-1.206963	0.264926	-1.451311
H	1.037894	3.206729	1.581119
H	0.608007	0.820561	2.038055
H	1.622949	-2.479868	-0.992196
O	1.819713	0.584699	-0.700450
H	1.886371	0.727301	0.266259
O	-1.571160	1.875233	-2.347437
H	-0.735402	2.360804	-2.157206
H	0.909691	0.235920	-0.797764
H	-2.207028	2.251175	-1.736181
O	1.570525	0.721640	2.079252
H	1.701522	-0.248645	2.170332
O	0.245536	3.600344	1.205675
H	-0.431443	2.918157	1.348398
O	2.487950	-2.203308	-0.665493
H	2.477877	-1.240644	-0.800369
O	0.748618	3.075865	-1.560914
H	0.569957	3.411772	-0.665680
H	1.294550	2.285697	-1.400807
O	-1.253673	1.244401	1.430687
H	-1.859894	0.745295	1.980068
H	-1.133312	0.690777	0.609263
O	1.637027	-2.015887	1.994243
H	0.703082	-2.133537	1.781125
H	2.073833	-2.169530	1.132733

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	1.467927
B1	F3	1.417752
B1	F2	1.388890
B1	F4	1.410351
O5	H6	0.976767
H7	O18	0.961105
H8	O16	0.968464
H9	O20	0.965115
O10	H14	0.979417
O10	H11	0.979441
O12	H13	0.985119
O12	H15	0.958798
O16	H17	0.983315
O18	H19	0.971622
O20	H21	0.972119
O22	H24	0.973674
O22	H23	0.972727
O25	H26	0.958348
O25	H27	0.997860
O28	H30	0.978062
O28	H29	0.965150

Total SCF energy

	Value	Units
Total Energy	-1010.05238987	Eh
Nuclear Repulsion	1072.55812531	Eh
Electronic Energy	-2082.61051518	Eh
One Electron Energy	-3554.23504919	Eh
Two Electron Energy	1471.62453401	Eh
Potential Energy	-2014.04983389	Eh
Kinetic Energy	1003.99744402	Eh
Virial Ratio	2.00603084

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	11.99368	-12.80264	-0.80895
y	18.93789	-18.16491	0.77298
z	5.34256	-4.36245	0.98011
μ [Debye]			3.78080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05238987	Eh
Dispersion correction	-0.01365443	Eh
Final Single Point Energy	-1009.95521762	Eh
Nuclear Repulsion	1072.55812531	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF43_orca
B	-1.249616	-1.617087	-0.535129
F	-2.583556	-1.795392	-0.878718
F	-1.066509	-1.949179	0.830934
F	-0.435442	-2.463625	-1.315993
O	-0.833695	-0.217710	-0.688224
H	-1.206587	0.264942	-1.451205
H	1.038537	3.203827	1.582116
H	0.606988	0.818887	2.037675
H	1.623350	-2.478872	-0.994449
O	1.820245	0.584095	-0.699913
H	1.885464	0.726996	0.266844
O	-1.569663	1.875474	-2.351340
H	-0.732381	2.356920	-2.157603
H	0.908586	0.240331	-0.799106
H	-2.206320	2.251798	-1.741286
O	1.569601	0.720863	2.079271
H	1.701916	-0.249206	2.170355
O	0.246547	3.601430	1.210340
H	-0.430505	2.917478	1.343937
O	2.486875	-2.201505	-0.664671
H	2.477889	-1.239249	-0.802184
O	0.749875	3.078334	-1.560251
H	0.566305	3.409886	-0.664566
H	1.291798	2.285217	-1.401041
O	-1.254348	1.244974	1.431835
H	-1.860308	0.744845	1.980300
H	-1.134180	0.693701	0.609040
O	1.638769	-2.015974	1.993937
H	0.704980	-2.136621	1.781734
H	2.075463	-2.170821	1.132670

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	1.467884
B1	F3	1.417724
B1	F2	1.388972
B1	F4	1.410409
O5	H6	0.976802
H7	O18	0.961017
H8	O16	0.968485
H9	O20	0.965071
O10	H14	0.979354
O10	H11	0.979435
O12	H13	0.985071
O12	H15	0.958706
O16	H17	0.983279
O18	H19	0.971616
O20	H21	0.972074
O22	H24	0.973685
O22	H23	0.972562
O25	H26	0.958191
O25	H27	0.997664
O28	H30	0.977988
O28	H29	0.965167

Total SCF energy

	Value	Units
Total Energy	-1010.05236434	Eh
Nuclear Repulsion	1072.45767275	Eh
Electronic Energy	-2082.51003709	Eh
One Electron Energy	-3554.01996881	Eh
Two Electron Energy	1471.50993172	Eh
Potential Energy	-2014.04993780	Eh
Kinetic Energy	1003.99757346	Eh
Virial Ratio	2.00603068

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	11.99476	-12.80677	-0.81201
y	18.92414	-18.16450	0.75964
z	5.31226	-4.34567	0.96659
μ [Debye]			3.74491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05236434	Eh
Dispersion correction	-0.01365383	Eh
Final Single Point Energy	-1009.95523186	Eh
Nuclear Repulsion	1072.45767275	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF43_orca
B	-1.250084	-1.616061	-0.532888
F	-2.584256	-1.795509	-0.875300
F	-1.065632	-1.947230	0.833189
F	-0.435978	-2.462767	-1.313589
O	-0.834966	-0.216659	-0.687656
H	-1.207616	0.264981	-1.451290
H	1.039495	3.202182	1.584366
H	0.604410	0.815747	2.037522
H	1.622221	-2.475455	-0.998409
O	1.818066	0.586271	-0.701241
H	1.889827	0.721048	0.266381
O	-1.567724	1.874482	-2.357565
H	-0.730270	2.354147	-2.160163
H	0.907389	0.238937	-0.796586
H	-2.206628	2.251351	-1.750218
O	1.567099	0.719889	2.076823
H	1.701947	-0.249603	2.171428
O	0.247886	3.600964	1.212859
H	-0.429695	2.917209	1.344685
O	2.484554	-2.199628	-0.664699
H	2.477963	-1.236907	-0.801542
O	0.749513	3.079625	-1.559556
H	0.564682	3.410057	-0.663655
H	1.293325	2.287882	-1.400552
O	-1.256577	1.246651	1.432692
H	-1.861175	0.745642	1.982423
H	-1.135871	0.694584	0.610658
O	1.641179	-2.016313	1.993494
H	0.707938	-2.139430	1.781130
H	2.079099	-2.171317	1.132624

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	1.467856
B1	F3	1.417696
B1	F2	1.389051
B1	F4	1.410381
O5	H6	0.976720
H7	O18	0.961088
H8	O16	0.968248
H9	O20	0.964915
O10	H14	0.979318
O10	H11	0.979595
O12	H13	0.985076
O12	H15	0.958696
O16	H17	0.983386
O18	H19	0.971604
O20	H21	0.972420
O22	H24	0.973587
O22	H23	0.972618
O25	H26	0.958516
O25	H27	0.997541
O28	H30	0.978211
O28	H29	0.964984

Total SCF energy

	Value	Units
Total Energy	-1010.05238378	Eh
Nuclear Repulsion	1072.48125171	Eh
Electronic Energy	-2082.53363550	Eh
One Electron Energy	-3554.07934385	Eh
Two Electron Energy	1471.54570836	Eh
Potential Energy	-2014.04863695	Eh
Kinetic Energy	1003.99625317	Eh
Virial Ratio	2.00603203

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.00590	-12.80703	-0.80113
y	18.90494	-18.15866	0.74629
z	5.29447	-4.32389	0.97058
μ [Debye]			3.71900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05238378	Eh
Dispersion correction	-0.01365121	Eh
Final Single Point Energy	-1009.95522756	Eh
Nuclear Repulsion	1072.48125171	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF43_orca
B	-1.250302	-1.615252	-0.530605
F	-2.584728	-1.795376	-0.871885
F	-1.064679	-1.945543	0.835483
F	-0.436558	-2.462203	-1.311409
O	-0.835731	-0.215898	-0.686771
H	-1.207790	0.264559	-1.451344
H	1.040386	3.200487	1.585243
H	0.604374	0.813869	2.036195
H	1.621128	-2.474009	-0.998140
O	1.818197	0.584781	-0.700449
H	1.886487	0.725403	0.266626
O	-1.564922	1.872578	-2.362844
H	-0.729440	2.354720	-2.163157
H	0.906030	0.241619	-0.797311
H	-2.207774	2.250562	-1.760293
O	1.566863	0.717385	2.077199
H	1.701294	-0.252165	2.171680
O	0.248690	3.600064	1.214654
H	-0.429420	2.917128	1.347844
O	2.484193	-2.198276	-0.666284
H	2.477319	-1.235413	-0.802849
O	0.749755	3.079343	-1.558823
H	0.565359	3.410413	-0.663021
H	1.293842	2.287906	-1.399288
O	-1.258157	1.247576	1.434113
H	-1.862812	0.746093	1.983568
H	-1.137485	0.696129	0.611798
O	1.644321	-2.018851	1.992912
H	0.710791	-2.141129	1.781770
H	2.080943	-2.171702	1.130824

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	1.467804
B1	F3	1.417655
B1	F2	1.389104
B1	F4	1.410376
O5	H6	0.976647
H7	O18	0.961135
H8	O16	0.968182
H9	O20	0.964903
O10	H14	0.979383
O10	H11	0.979629
O12	H13	0.985072
O12	H15	0.958748
O16	H17	0.983375
O18	H19	0.971583
O20	H21	0.972524
O22	H24	0.973578
O22	H23	0.972662
O25	H26	0.958642
O25	H27	0.997425
O28	H30	0.978365
O28	H29	0.964889

Total SCF energy

	Value	Units
Total Energy	-1010.05237758	Eh
Nuclear Repulsion	1072.43610724	Eh
Electronic Energy	-2082.48848482	Eh
One Electron Energy	-3553.99166383	Eh
Two Electron Energy	1471.50317901	Eh
Potential Energy	-2014.04826649	Eh
Kinetic Energy	1003.99588891	Eh
Virial Ratio	2.00603238

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	11.99943	-12.80943	-0.81000
y	18.90784	-18.14942	0.75842
z	5.26947	-4.30448	0.96498
μ [Debye]			3.73783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05237758	Eh
Dispersion correction	-0.01364816	Eh
Final Single Point Energy	-1009.95523141	Eh
Nuclear Repulsion	1072.43610724	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF43_orca
B	-1.250302	-1.615252	-0.530605
F	-2.584728	-1.795376	-0.871885
F	-1.064679	-1.945543	0.835483
F	-0.436558	-2.462203	-1.311409
O	-0.835731	-0.215898	-0.686771
H	-1.207790	0.264559	-1.451344
H	1.040386	3.200487	1.585243
H	0.604374	0.813869	2.036195
H	1.621128	-2.474009	-0.998140
O	1.818197	0.584781	-0.700449
H	1.886487	0.725403	0.266626
O	-1.564922	1.872578	-2.362844
H	-0.729440	2.354720	-2.163157
H	0.906030	0.241619	-0.797311
H	-2.207774	2.250562	-1.760293
O	1.566863	0.717385	2.077199
H	1.701294	-0.252165	2.171680
O	0.248690	3.600064	1.214654
H	-0.429420	2.917128	1.347844
O	2.484193	-2.198276	-0.666284
H	2.477319	-1.235413	-0.802849
O	0.749755	3.079343	-1.558823
H	0.565359	3.410413	-0.663021
H	1.293842	2.287906	-1.399288
O	-1.258157	1.247576	1.434113
H	-1.862812	0.746093	1.983568
H	-1.137485	0.696129	0.611798
O	1.644321	-2.018851	1.992912
H	0.710791	-2.141129	1.781770
H	2.080943	-2.171702	1.130824

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	1.467804
B1	F3	1.417655
B1	F2	1.389104
B1	F4	1.410376
O5	H6	0.976647
H7	O18	0.961135
H8	O16	0.968182
H9	O20	0.964903
O10	H14	0.979383
O10	H11	0.979629
O12	H13	0.985072
O12	H15	0.958748
O16	H17	0.983375
O18	H19	0.971583
O20	H21	0.972524
O22	H24	0.973578
O22	H23	0.972662
O25	H26	0.958642
O25	H27	0.997425
O28	H30	0.978365
O28	H29	0.964889

Total SCF energy

	Value	Units
Total Energy	-1010.05237576	Eh
Nuclear Repulsion	1072.43610724	Eh
Electronic Energy	-2082.48848300	Eh
One Electron Energy	-3553.99154178	Eh
Two Electron Energy	1471.50305878	Eh
Potential Energy	-2014.04814742	Eh
Kinetic Energy	1003.99577166	Eh
Virial Ratio	2.00603250

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	11.99943	-12.80937	-0.80994
y	18.90784	-18.14951	0.75834
z	5.26947	-4.30448	0.96499
μ [Debye]			3.73764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05237576	Eh
Dispersion correction	-0.01364816	Eh
Final Single Point Energy	-1009.9552296	Eh
Nuclear Repulsion	1072.43610724	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