/15H2O/15-agua-BF3/water CONF165

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF165_orca
B	0.977258	-0.952289	-1.646985
F	2.351152	-0.663470	-1.432397
F	0.716166	-0.825300	-3.016861
F	0.775395	-2.307470	-1.270964
O	0.117891	-0.127184	-0.837350
H	-0.562505	-3.417961	-2.001771
H	-3.231196	0.246800	0.384440
O	-2.577629	0.038764	-1.325814
H	-1.610026	-0.055369	-1.187103
O	-3.143571	-2.444440	1.165027
H	-3.253921	-2.581778	0.137493
H	-2.679475	0.699816	-2.017740
H	-3.278622	-1.426073	1.309268
O	-1.298756	-3.894967	-2.410723
H	-1.288572	-3.597578	-3.327305
O	-3.490018	0.051558	1.306992
H	-2.806295	0.488235	1.863862
O	2.130161	3.287122	2.192170
H	2.621078	3.725748	2.893481
H	2.377947	2.330994	2.237746
O	2.613320	3.610242	-0.535613
H	3.235943	2.888017	-0.761785
H	2.554260	3.594475	0.439199
O	-3.407922	-2.582792	-1.327132
H	-2.666986	-3.099675	-1.723458
H	-3.179020	-1.647395	-1.510044
O	2.789266	0.693988	2.097243
H	1.927737	0.221576	2.047237
H	3.133808	0.654691	1.197614
O	-1.514052	1.220804	2.748467
H	-1.198484	2.077445	2.349879
H	-1.629403	1.381561	3.690590
O	-0.720382	-2.975309	1.709022
H	-0.295470	-2.091327	1.842329
H	-0.339846	-3.297780	0.883665
O	0.360062	-0.516491	1.846873
H	0.266623	-0.359804	0.879194
H	-0.300297	0.085916	2.258388
O	4.275030	1.513491	-1.208033
H	4.760577	1.304181	-0.403762
H	3.636561	0.793177	-1.295487
O	0.226709	2.539643	-0.991304
H	1.128442	2.945193	-0.885002
H	-0.139549	2.914576	-1.798967
O	-0.573211	3.407252	1.611954
H	0.347352	3.438620	1.939320
H	0.251343	0.843416	-0.955943
H	-0.465164	3.150288	0.678588
H	-2.165927	-2.664300	1.395964

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	1.440423
B1	F2	1.420229
B1	F3	1.400306
B1	F4	1.420794
O5	H47	0.986883
H6	O14	0.967906
H7	O16	0.977860
O8	H9	0.982017
O8	H12	0.962353
O10	H11	1.042528
O10	H49	1.028328
O10	H13	1.037360
O14	H15	0.963673
O16	H17	0.984006
O18	H20	0.988765
O18	H19	0.961888
O21	H23	0.976727
O21	H22	0.980011
O24	H26	0.980215
O24	H25	0.986523
O27	H28	0.983822
O27	H29	0.964150
O30	H31	0.996137
O30	H32	0.962676
O33	H34	0.989821
O33	H35	0.964370
O36	H37	0.984725
O36	H38	0.984029
O39	H40	0.962506
O39	H41	0.966511
O42	H43	0.994431
O42	H44	0.962829
O45	H48	0.974103
O45	H46	0.977542

Solvation input


CPCM Dielectric	-0.12023478Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.36271565	Eh
Nuclear Repulsion	2088.17454852	Eh
Electronic Energy	-3556.53726417	Eh
One Electron Energy	-6194.81467358	Eh
Two Electron Energy	2638.27740941	Eh
Potential Energy	-2927.48299286	Eh
Kinetic Energy	1459.12027722	Eh
Virial Ratio	2.00633425

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.73904	9.75078	0.01173
y	14.10513	-11.85298	2.25215
z	17.94969	-16.61674	1.33294
μ [Debye]			6.65206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36271565	Eh
Dispersion correction	-0.02346012	Eh
Final Single Point Energy	-1468.21253534	Eh
CPCM Dielectric	-0.12023478	Eh
Nuclear Repulsion	2088.17454852	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF165_orca
B	0.976984	-0.951055	-1.647888
F	2.350310	-0.662472	-1.432405
F	0.716598	-0.823951	-3.017346
F	0.775926	-2.306421	-1.273312
O	0.117886	-0.126403	-0.838324
H	-0.563338	-3.414914	-2.001821
H	-3.230348	0.246599	0.383935
O	-2.577370	0.037693	-1.326214
H	-1.609715	-0.055215	-1.185735
O	-3.144830	-2.444339	1.166391
H	-3.259734	-2.582314	0.138861
H	-2.679022	0.698722	-2.018308
H	-3.278661	-1.425809	1.310827
O	-1.297869	-3.894974	-2.410135
H	-1.288583	-3.598688	-3.326394
O	-3.489754	0.051864	1.306478
H	-2.806700	0.488972	1.863772
O	2.128926	3.287042	2.193372
H	2.619361	3.726443	2.894750
H	2.384827	2.332342	2.233225
O	2.613149	3.609361	-0.533697
H	3.234667	2.888093	-0.764266
H	2.556601	3.589564	0.440947
O	-3.407027	-2.583847	-1.327284
H	-2.662342	-3.099113	-1.718303
H	-3.180533	-1.647622	-1.508817
O	2.788552	0.692519	2.098028
H	1.924039	0.226233	2.051481
H	3.128511	0.652258	1.197770
O	-1.513430	1.220093	2.747379
H	-1.192248	2.076276	2.352044
H	-1.628204	1.378718	3.689908
O	-0.720894	-2.975670	1.707980
H	-0.296984	-2.091396	1.841413
H	-0.340046	-3.297197	0.882522
O	0.360362	-0.517857	1.845447
H	0.268884	-0.359126	0.877739
H	-0.297284	0.087379	2.257771
O	4.274732	1.513403	-1.206189
H	4.761589	1.304685	-0.402362
H	3.636029	0.793242	-1.292525
O	0.227418	2.540261	-0.991672
H	1.127862	2.948816	-0.885932
H	-0.140335	2.914439	-1.798547
O	-0.574234	3.406985	1.609480
H	0.346644	3.437033	1.936757
H	0.251075	0.844565	-0.956635
H	-0.467129	3.149516	0.676158
H	-2.166608	-2.665866	1.394070

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	1.439963
B1	F2	1.419767
B1	F3	1.399776
B1	F4	1.420475
O5	H47	0.987176
H6	O14	0.967840
H7	O16	0.977905
O8	H9	0.982203
O8	H12	0.962438
O10	H11	1.043100
O10	H49	1.028509
O10	H13	1.037389
O14	H15	0.963017
O16	H17	0.983973
O18	H20	0.989205
O18	H19	0.962045
O21	H23	0.976484
O21	H22	0.979630
O24	H26	0.980189
O24	H25	0.986383
O27	H28	0.983347
O27	H29	0.963150
O30	H31	0.996241
O30	H32	0.962650
O33	H34	0.989669
O33	H35	0.964264
O36	H37	0.984897
O36	H38	0.984287
O39	H40	0.962669
O39	H41	0.966451
O42	H43	0.994433
O42	H44	0.962444
O45	H48	0.974090
O45	H46	0.977768

Solvation input


CPCM Dielectric	-0.12037114Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.36276082	Eh
Nuclear Repulsion	2088.37111316	Eh
Electronic Energy	-3556.73387399	Eh
One Electron Energy	-6195.19469255	Eh
Two Electron Energy	2638.46081856	Eh
Potential Energy	-2927.48937562	Eh
Kinetic Energy	1459.12661479	Eh
Virial Ratio	2.00632991

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.73624	9.75174	0.01550
y	14.10259	-11.84005	2.26254
z	17.96236	-16.62440	1.33796
μ [Debye]			6.68134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36276082	Eh
Dispersion correction	-0.02346531	Eh
Final Single Point Energy	-1468.21252853	Eh
CPCM Dielectric	-0.12037114	Eh
Nuclear Repulsion	2088.37111316	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF165_orca
B	0.976625	-0.949319	-1.648995
F	2.349615	-0.661053	-1.432984
F	0.716398	-0.821943	-3.018060
F	0.775771	-2.304800	-1.275385
O	0.117783	-0.125069	-0.839273
H	-0.563331	-3.412615	-2.000855
H	-3.229647	0.246111	0.384433
O	-2.577107	0.037194	-1.325532
H	-1.609260	-0.055559	-1.185307
O	-3.144961	-2.444808	1.167057
H	-3.255450	-2.582561	0.138863
H	-2.679133	0.697768	-2.018055
H	-3.282468	-1.426714	1.311680
O	-1.297877	-3.894078	-2.407468
H	-1.288874	-3.600410	-3.324326
O	-3.489271	0.051685	1.307022
H	-2.805579	0.487449	1.864592
O	2.129985	3.288261	2.191810
H	2.620263	3.724523	2.895358
H	2.377312	2.331326	2.234006
O	2.613347	3.608162	-0.534487
H	3.234599	2.885766	-0.761145
H	2.555283	3.592080	0.440033
O	-3.407816	-2.583642	-1.326673
H	-2.664311	-3.099082	-1.719644
H	-3.181408	-1.647300	-1.507317
O	2.786825	0.693822	2.099053
H	1.924515	0.224339	2.050492
H	3.129431	0.653152	1.200252
O	-1.510896	1.218906	2.746594
H	-1.193498	2.075004	2.347929
H	-1.624244	1.379773	3.688903
O	-0.720810	-2.976052	1.707119
H	-0.295602	-2.092305	1.839727
H	-0.341710	-3.297670	0.880911
O	0.361340	-0.518564	1.844171
H	0.268856	-0.359985	0.876419
H	-0.296404	0.086073	2.257331
O	4.275201	1.512747	-1.204211
H	4.761871	1.304502	-0.400086
H	3.635928	0.793086	-1.290203
O	0.227382	2.541253	-0.991671
H	1.128990	2.947681	-0.886748
H	-0.139753	2.915348	-1.798684
O	-0.573940	3.406483	1.608266
H	0.347128	3.436918	1.935194
H	0.250553	0.846176	-0.957351
H	-0.467328	3.150020	0.674546
H	-2.166549	-2.663244	1.397110

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	1.439669
B1	F2	1.419457
B1	F3	1.399386
B1	F4	1.420301
O5	H47	0.987364
H6	O14	0.967832
H7	O16	0.977945
O8	H9	0.982341
O8	H12	0.962474
O10	H11	1.043248
O10	H49	1.028557
O10	H13	1.037468
O14	H15	0.962783
O16	H17	0.983976
O18	H20	0.989280
O18	H19	0.962121
O21	H23	0.976381
O21	H22	0.979379
O24	H26	0.980117
O24	H25	0.986359
O27	H28	0.983032
O27	H29	0.962744
O30	H31	0.996283
O30	H32	0.962638
O33	H34	0.989644
O33	H35	0.964248
O36	H37	0.985010
O36	H38	0.984334
O39	H40	0.962720
O39	H41	0.966425
O42	H43	0.994530
O42	H44	0.962292
O45	H48	0.974152
O45	H46	0.977842

Solvation input


CPCM Dielectric	-0.12032425Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.36284299	Eh
Nuclear Repulsion	2088.63269655	Eh
Electronic Energy	-3556.99553953	Eh
One Electron Energy	-6195.71358165	Eh
Two Electron Energy	2638.71804212	Eh
Potential Energy	-2927.49514849	Eh
Kinetic Energy	1459.13230550	Eh
Virial Ratio	2.00632605

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.73919	9.74816	0.00898
y	14.08195	-11.82666	2.25529
z	17.97427	-16.63326	1.34102
μ [Debye]			6.66937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36284299	Eh
Dispersion correction	-0.02347194	Eh
Final Single Point Energy	-1468.21254503	Eh
CPCM Dielectric	-0.12032425	Eh
Nuclear Repulsion	2088.63269655	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF165_orca
B	0.976625	-0.949319	-1.648995
F	2.349615	-0.661053	-1.432984
F	0.716398	-0.821943	-3.018060
F	0.775771	-2.304800	-1.275385
O	0.117783	-0.125069	-0.839273
H	-0.563331	-3.412615	-2.000855
H	-3.229647	0.246111	0.384433
O	-2.577107	0.037194	-1.325532
H	-1.609260	-0.055559	-1.185307
O	-3.144961	-2.444808	1.167057
H	-3.255450	-2.582561	0.138863
H	-2.679133	0.697768	-2.018055
H	-3.282468	-1.426714	1.311680
O	-1.297877	-3.894078	-2.407468
H	-1.288874	-3.600410	-3.324326
O	-3.489271	0.051685	1.307022
H	-2.805579	0.487449	1.864592
O	2.129985	3.288261	2.191810
H	2.620263	3.724523	2.895358
H	2.377312	2.331326	2.234006
O	2.613347	3.608162	-0.534487
H	3.234599	2.885766	-0.761145
H	2.555283	3.592080	0.440033
O	-3.407816	-2.583642	-1.326673
H	-2.664311	-3.099082	-1.719644
H	-3.181408	-1.647300	-1.507317
O	2.786825	0.693822	2.099053
H	1.924515	0.224339	2.050492
H	3.129431	0.653152	1.200252
O	-1.510896	1.218906	2.746594
H	-1.193498	2.075004	2.347929
H	-1.624244	1.379773	3.688903
O	-0.720810	-2.976052	1.707119
H	-0.295602	-2.092305	1.839727
H	-0.341710	-3.297670	0.880911
O	0.361340	-0.518564	1.844171
H	0.268856	-0.359985	0.876419
H	-0.296404	0.086073	2.257331
O	4.275201	1.512747	-1.204211
H	4.761871	1.304502	-0.400086
H	3.635928	0.793086	-1.290203
O	0.227382	2.541253	-0.991671
H	1.128990	2.947681	-0.886748
H	-0.139753	2.915348	-1.798684
O	-0.573940	3.406483	1.608266
H	0.347128	3.436918	1.935194
H	0.250553	0.846176	-0.957351
H	-0.467328	3.150020	0.674546
H	-2.166549	-2.663244	1.397110

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	1.439669
B1	F2	1.419457
B1	F3	1.399386
B1	F4	1.420301
O5	H47	0.987364
H6	O14	0.967832
H7	O16	0.977945
O8	H9	0.982341
O8	H12	0.962474
O10	H11	1.043248
O10	H49	1.028557
O10	H13	1.037468
O14	H15	0.962783
O16	H17	0.983976
O18	H20	0.989280
O18	H19	0.962121
O21	H23	0.976381
O21	H22	0.979379
O24	H26	0.980117
O24	H25	0.986359
O27	H28	0.983032
O27	H29	0.962744
O30	H31	0.996283
O30	H32	0.962638
O33	H34	0.989644
O33	H35	0.964248
O36	H37	0.985010
O36	H38	0.984334
O39	H40	0.962720
O39	H41	0.966425
O42	H43	0.994530
O42	H44	0.962292
O45	H48	0.974152
O45	H46	0.977842

Solvation input


CPCM Dielectric	-0.12033221Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.36279441	Eh
Nuclear Repulsion	2088.63269655	Eh
Electronic Energy	-3556.99549096	Eh
One Electron Energy	-6195.71271950	Eh
Two Electron Energy	2638.71722854	Eh
Potential Energy	-2927.49355834	Eh
Kinetic Energy	1459.13076392	Eh
Virial Ratio	2.00632708

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.73919	9.74886	0.00968
y	14.08195	-11.82645	2.25550
z	17.97427	-16.63374	1.34054
μ [Debye]			6.66921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36279441	Eh
Dispersion correction	-0.02347194	Eh
Final Single Point Energy	-1468.21249646	Eh
CPCM Dielectric	-0.12033221	Eh
Nuclear Repulsion	2088.63269655	Eh

Report data

This HTML file

Title:	/15H2O/15-agua-BF3/water CONF165_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496681
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H30BF3O15
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 )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results