/15H2O/14H2OBF3OH/water CONF100

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF100_orca
B	0.243342	1.366553	-1.550704
F	0.181725	1.153619	-2.940278
F	1.587595	1.630255	-1.208890
F	-0.534215	2.486663	-1.215288
O	-0.274756	0.227115	-0.816464
H	-1.242835	3.182400	2.047701
H	3.339626	-0.618243	2.049629
O	-0.406343	-3.013559	-2.682985
H	0.473989	-2.592705	-2.610142
O	-2.480435	1.975118	2.283769
H	-1.842193	1.239880	2.233057
H	-0.718619	-3.132951	-1.763356
H	-2.911098	1.981521	1.405858
O	-0.485469	3.778145	1.840319
H	-0.481459	3.815822	0.878263
O	3.314201	-0.294692	2.961283
H	2.708152	0.457177	2.918344
O	1.961199	-2.491896	3.988337
H	2.459419	-1.697420	3.700406
H	1.250405	-2.139261	4.534836
O	-2.189831	-1.174121	-3.570714
H	-1.528017	-1.848815	-3.286281
H	-1.674724	-0.364543	-3.644129
O	2.690025	-1.256472	0.126521
H	1.952508	-1.701052	0.605556
H	2.391740	-0.345351	0.024313
O	-3.542381	2.000341	-0.310511
H	-3.457493	1.057478	-0.547374
H	-2.759360	2.403421	-0.700033
O	-1.454015	-3.257813	-0.120381
H	-0.746295	-3.009177	0.500495
H	-2.003467	-2.465982	-0.211587
O	-0.387317	0.129228	1.896558
H	0.364957	0.702588	2.141197
H	-0.414389	0.215978	0.918399
O	1.639838	2.091037	2.132942
H	0.902667	2.744860	2.089091
H	1.911886	1.981930	1.215195
O	0.642575	-2.373154	1.560737
H	0.232651	-1.502512	1.758340
H	1.081153	-2.617373	2.403531
O	2.104651	-1.833847	-2.569189
H	2.330573	-1.679199	-1.631229
H	1.904403	-0.956217	-2.912858
O	-2.891132	-0.683593	-0.898447
H	-1.986910	-0.344984	-0.753237
H	0.164276	-0.598928	-1.050266
H	-2.868204	-0.880764	-1.856770

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	F3	1.411875
B1	F2	1.407144
B1	F4	1.404188
B1	O5	1.451156
O5	H47	0.964240
H6	O14	0.985658
H7	O16	0.967701
O8	H12	0.978513
O8	H9	0.978473
O10	H11	0.974936
O10	H13	0.977875
O14	H15	0.962802
O16	H17	0.966668
O18	H20	0.963452
O18	H19	0.980979
O21	H22	0.986971
O21	H23	0.962362
O24	H25	0.985422
O24	H26	0.964138
O27	H29	0.962976
O27	H28	0.975859
O30	H31	0.973743
O30	H32	0.968097
O33	H35	0.982371
O33	H34	0.976988
O36	H37	0.986321
O36	H38	0.963418
O39	H40	0.982396
O39	H41	0.980967
O42	H44	0.963557
O42	H43	0.977101
O45	H46	0.976401
O45	H48	0.978665

Solvation input


CPCM Dielectric	-0.16249240Eh
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	-1467.89476563	Eh
Nuclear Repulsion	2080.18054839	Eh
Electronic Energy	-3548.07531403	Eh
One Electron Energy	-6196.18468167	Eh
Two Electron Energy	2648.10936764	Eh
Potential Energy	-2926.60672280	Eh
Kinetic Energy	1458.71195716	Eh
Virial Ratio	2.00629515

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.22015	4.02358	1.80343
y	-14.69739	15.73785	1.04046
z	17.10223	-15.99180	1.11042
μ [Debye]			5.99776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89476563	Eh
Dispersion correction	-0.0242054	Eh
Final Single Point Energy	-1467.75204125	Eh
CPCM Dielectric	-0.1624924	Eh
Nuclear Repulsion	2080.18054839	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF100_orca
B	0.240743	1.366290	-1.552059
F	0.179692	1.154690	-2.941699
F	1.584658	1.631298	-1.209609
F	-0.538745	2.486048	-1.215901
O	-0.276115	0.226471	-0.817994
H	-1.240809	3.187180	2.044896
H	3.339372	-0.619187	2.050734
O	-0.408330	-3.015680	-2.684215
H	0.471576	-2.594652	-2.610338
O	-2.478789	1.978304	2.281568
H	-1.841371	1.242111	2.231053
H	-0.718493	-3.135835	-1.763853
H	-2.910152	1.982302	1.403770
O	-0.484640	3.783949	1.836742
H	-0.480720	3.819036	0.874613
O	3.317797	-0.297511	2.963040
H	2.708986	0.452247	2.923667
O	1.963723	-2.495368	3.982693
H	2.458740	-1.697045	3.702322
H	1.258219	-2.150689	4.539504
O	-2.188874	-1.173779	-3.571304
H	-1.527874	-1.848145	-3.285461
H	-1.674104	-0.363792	-3.642168
O	2.693357	-1.253695	0.126970
H	1.957669	-1.700434	0.606756
H	2.391735	-0.343643	0.026811
O	-3.544147	2.002438	-0.310255
H	-3.459452	1.059678	-0.547588
H	-2.759655	2.403546	-0.698862
O	-1.453667	-3.262294	-0.120286
H	-0.746055	-3.010602	0.499282
H	-2.003927	-2.471093	-0.211048
O	-0.389220	0.127945	1.898929
H	0.363319	0.702372	2.140351
H	-0.416793	0.213042	0.920814
O	1.637413	2.092844	2.135582
H	0.901483	2.747529	2.088231
H	1.913945	1.984037	1.219414
O	0.643013	-2.371750	1.559138
H	0.232150	-1.501545	1.757516
H	1.077360	-2.615521	2.404050
O	2.101906	-1.833756	-2.566602
H	2.334080	-1.676476	-1.630578
H	1.909252	-0.956830	-2.913159
O	-2.893549	-0.681986	-0.899425
H	-1.988753	-0.345380	-0.753521
H	0.164889	-0.598423	-1.052131
H	-2.868222	-0.881661	-1.856910

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	F3	1.411952
B1	F2	1.406983
B1	F4	1.405155
B1	O5	1.450924
O5	H47	0.964238
H6	O14	0.985522
H7	O16	0.967597
O8	H12	0.978624
O8	H9	0.978242
O10	H11	0.975107
O10	H13	0.978069
O14	H15	0.962777
O16	H17	0.966612
O18	H20	0.962589
O18	H19	0.980290
O21	H22	0.986609
O21	H23	0.962335
O24	H25	0.985397
O24	H26	0.963951
O27	H29	0.962980
O27	H28	0.975857
O30	H31	0.973616
O30	H32	0.967999
O33	H35	0.982197
O33	H34	0.977019
O36	H37	0.986128
O36	H38	0.963158
O39	H40	0.982557
O39	H41	0.980795
O42	H44	0.962401
O42	H43	0.977130
O45	H46	0.976344
O45	H48	0.978412

Solvation input


CPCM Dielectric	-0.16258181Eh
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	-1467.89460097	Eh
Nuclear Repulsion	2079.66549001	Eh
Electronic Energy	-3547.56009098	Eh
One Electron Energy	-6195.16532612	Eh
Two Electron Energy	2647.60523515	Eh
Potential Energy	-2926.61314491	Eh
Kinetic Energy	1458.71854395	Eh
Virial Ratio	2.00629049

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.18224	4.00593	1.82369
y	-14.70993	15.73179	1.02186
z	17.12832	-15.99419	1.13413
μ [Debye]			6.04514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89460097	Eh
Dispersion correction	-0.02418873	Eh
Final Single Point Energy	-1467.75204254	Eh
CPCM Dielectric	-0.16258181	Eh
Nuclear Repulsion	2079.66549001	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF100_orca
B	0.240743	1.366290	-1.552059
F	0.179692	1.154690	-2.941699
F	1.584658	1.631298	-1.209609
F	-0.538745	2.486048	-1.215901
O	-0.276115	0.226471	-0.817994
H	-1.240809	3.187180	2.044896
H	3.339372	-0.619187	2.050734
O	-0.408330	-3.015680	-2.684215
H	0.471576	-2.594652	-2.610338
O	-2.478789	1.978304	2.281568
H	-1.841371	1.242111	2.231053
H	-0.718493	-3.135835	-1.763853
H	-2.910152	1.982302	1.403770
O	-0.484640	3.783949	1.836742
H	-0.480720	3.819036	0.874613
O	3.317797	-0.297511	2.963040
H	2.708986	0.452247	2.923667
O	1.963723	-2.495368	3.982693
H	2.458740	-1.697045	3.702322
H	1.258219	-2.150689	4.539504
O	-2.188874	-1.173779	-3.571304
H	-1.527874	-1.848145	-3.285461
H	-1.674104	-0.363792	-3.642168
O	2.693357	-1.253695	0.126970
H	1.957669	-1.700434	0.606756
H	2.391735	-0.343643	0.026811
O	-3.544147	2.002438	-0.310255
H	-3.459452	1.059678	-0.547588
H	-2.759655	2.403546	-0.698862
O	-1.453667	-3.262294	-0.120286
H	-0.746055	-3.010602	0.499282
H	-2.003927	-2.471093	-0.211048
O	-0.389220	0.127945	1.898929
H	0.363319	0.702372	2.140351
H	-0.416793	0.213042	0.920814
O	1.637413	2.092844	2.135582
H	0.901483	2.747529	2.088231
H	1.913945	1.984037	1.219414
O	0.643013	-2.371750	1.559138
H	0.232150	-1.501545	1.757516
H	1.077360	-2.615521	2.404050
O	2.101906	-1.833756	-2.566602
H	2.334080	-1.676476	-1.630578
H	1.909252	-0.956830	-2.913159
O	-2.893549	-0.681986	-0.899425
H	-1.988753	-0.345380	-0.753521
H	0.164889	-0.598423	-1.052131
H	-2.868222	-0.881661	-1.856910

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	F3	1.411952
B1	F2	1.406983
B1	F4	1.405155
B1	O5	1.450924
O5	H47	0.964238
H6	O14	0.985522
H7	O16	0.967597
O8	H12	0.978624
O8	H9	0.978242
O10	H11	0.975107
O10	H13	0.978069
O14	H15	0.962777
O16	H17	0.966612
O18	H20	0.962589
O18	H19	0.980290
O21	H22	0.986609
O21	H23	0.962335
O24	H25	0.985397
O24	H26	0.963951
O27	H29	0.962980
O27	H28	0.975857
O30	H31	0.973616
O30	H32	0.967999
O33	H35	0.982197
O33	H34	0.977019
O36	H37	0.986128
O36	H38	0.963158
O39	H40	0.982557
O39	H41	0.980795
O42	H44	0.962401
O42	H43	0.977130
O45	H46	0.976344
O45	H48	0.978412

Solvation input


CPCM Dielectric	-0.16258233Eh
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	-1467.89459789	Eh
Nuclear Repulsion	2079.66549001	Eh
Electronic Energy	-3547.56008790	Eh
One Electron Energy	-6195.16513816	Eh
Two Electron Energy	2647.60505025	Eh
Potential Energy	-2926.61295989	Eh
Kinetic Energy	1458.71836200	Eh
Virial Ratio	2.00629062

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.18224	4.00595	1.82371
y	-14.70993	15.73165	1.02172
z	17.12832	-15.99427	1.13405
μ [Debye]			6.04494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89459789	Eh
Dispersion correction	-0.02418873	Eh
Final Single Point Energy	-1467.75203946	Eh
CPCM Dielectric	-0.16258233	Eh
Nuclear Repulsion	2079.66549001	Eh

Report data

This HTML file

Title:	/15H2O/14H2OBF3OH/water CONF100_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496645
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H29BF3O15
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