/15H2O/14H2OBF3OH/water CONF1

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF1_orca
B	0.613963	0.757292	-1.569059
F	1.384537	-0.071610	-2.423791
F	1.249383	1.997826	-1.444163
F	-0.627391	0.977331	-2.217383
O	0.448054	0.165111	-0.265951
H	-3.875392	1.890877	-0.332478
H	3.451883	-1.760253	-0.036249
O	-0.584049	-2.929108	-2.540746
H	-0.089904	-2.332114	-3.112000
O	0.434147	2.878120	2.552774
H	-0.327069	2.374857	2.197202
H	-0.125813	-2.865828	-1.675086
H	0.628443	3.522522	1.864125
O	-3.119714	2.509612	-0.435242
H	-2.662963	2.201005	-1.224746
O	3.104758	-2.389071	0.641561
H	3.017794	-1.854122	1.437058
O	0.395777	-0.820431	3.543431
H	-0.288850	-0.159420	3.687375
H	1.038873	-0.366786	2.967998
O	-2.603393	-1.222365	-1.788312
H	-1.927094	-1.878001	-2.066150
H	-2.166136	-0.374946	-1.928989
O	3.983552	-0.647197	-1.234763
H	3.166873	-0.508234	-1.729058
H	4.092326	0.183763	-0.723720
O	-1.482785	1.254519	1.373270
H	-2.045182	1.787145	0.766847
H	-0.801474	0.858246	0.788248
O	0.517746	-2.510912	-0.113565
H	1.463268	-2.559973	0.165109
H	-0.031894	-2.666128	0.695178
O	-3.052108	-1.070530	0.897727
H	-2.536303	-0.282803	1.155764
H	-2.832697	-1.196634	-0.055023
O	2.074967	0.770324	1.849519
H	1.559962	0.504249	1.055195
H	1.597729	1.569339	2.164796
O	-1.021830	-2.703173	2.069558
H	-1.785106	-2.206145	1.721895
H	-0.529733	-2.052207	2.611546
O	4.148704	1.657510	0.266666
H	3.701615	2.286653	-0.308094
H	3.454671	1.386812	0.905074
O	-5.123092	0.653776	-0.034585
H	-4.528640	-0.002468	0.374264
H	0.417413	-0.823976	-0.262975
H	-5.269060	0.310421	-0.921837

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	1.440935
B1	F3	1.399386
B1	F2	1.418249
B1	F4	1.417639
O5	H47	0.989566
H6	O14	0.982060
H7	O16	0.987590
O8	H9	0.962763
O8	H12	0.981505
O10	H13	0.962934
O10	H11	0.979365
O14	H15	0.962900
O16	H17	0.962574
O18	H20	0.974930
O18	H19	0.962481
O21	H23	0.963900
O21	H22	0.982055
O24	H25	0.964678
O24	H26	0.981576
O27	H29	0.981564
O27	H28	0.983733
O30	H32	0.990081
O30	H31	0.986954
O33	H35	0.985787
O33	H34	0.976295
O36	H37	0.983350
O36	H38	0.982640
O39	H40	0.974934
O39	H41	0.979626
O42	H44	0.981083
O42	H43	0.962319
O45	H46	0.975288
O45	H48	0.962505

Solvation input


CPCM Dielectric	-0.14875686Eh
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	-1467.90132574	Eh
Nuclear Repulsion	2102.92357675	Eh
Electronic Energy	-3570.82490249	Eh
One Electron Energy	-6245.06859114	Eh
Two Electron Energy	2674.24368865	Eh
Potential Energy	-2926.65943280	Eh
Kinetic Energy	1458.75810706	Eh
Virial Ratio	2.00626781

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.06089	6.04813	-1.01276
y	-7.16972	9.28017	2.11045
z	17.45588	-17.75927	-0.30339
μ [Debye]			5.99980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.90132574	Eh
Dispersion correction	-0.02423011	Eh
Final Single Point Energy	-1467.75495819	Eh
CPCM Dielectric	-0.14875686	Eh
Nuclear Repulsion	2102.92357675	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF1_orca
B	0.622365	0.756920	-1.573492
F	1.386338	-0.079055	-2.429702
F	1.265013	1.994130	-1.448806
F	-0.618709	0.986615	-2.221352
O	0.448392	0.166770	-0.272188
H	-3.876488	1.891410	-0.329506
H	3.455331	-1.761298	-0.032798
O	-0.587674	-2.924866	-2.539800
H	-0.089315	-2.330406	-3.109692
O	0.431215	2.878376	2.554319
H	-0.328265	2.373268	2.196898
H	-0.128977	-2.865665	-1.673894
H	0.626087	3.523348	1.867067
O	-3.119648	2.507426	-0.436228
H	-2.667828	2.196814	-1.227534
O	3.106491	-2.390370	0.643158
H	3.016460	-1.856481	1.438873
O	0.395331	-0.820754	3.544635
H	-0.289380	-0.160103	3.689288
H	1.037452	-0.366920	2.968546
O	-2.608501	-1.221567	-1.788094
H	-1.932448	-1.877183	-2.066395
H	-2.170241	-0.373933	-1.926396
O	3.988506	-0.645653	-1.231838
H	3.173131	-0.510519	-1.731391
H	4.092410	0.185954	-0.720404
O	-1.481698	1.254072	1.370679
H	-2.046138	1.786361	0.765959
H	-0.801428	0.859275	0.783497
O	0.519302	-2.509425	-0.115499
H	1.465050	-2.558623	0.162081
H	-0.028852	-2.663068	0.694010
O	-3.052898	-1.071912	0.900415
H	-2.536117	-0.283916	1.156652
H	-2.836615	-1.197939	-0.053014
O	2.072644	0.770179	1.849124
H	1.559459	0.504497	1.053965
H	1.596402	1.570816	2.161823
O	-1.020677	-2.702506	2.068958
H	-1.784619	-2.206113	1.721948
H	-0.528950	-2.051206	2.610800
O	4.148607	1.659827	0.269862
H	3.696996	2.283707	-0.307404
H	3.456501	1.385949	0.908615
O	-5.122964	0.652997	-0.030117
H	-4.527909	-0.003115	0.378112
H	0.408953	-0.821383	-0.269036
H	-5.273287	0.308164	-0.916246

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	1.439422
B1	F3	1.399726
B1	F2	1.419720
B1	F4	1.418713
O5	H47	0.988945
H6	O14	0.981668
H7	O16	0.987085
O8	H9	0.962560
O8	H12	0.981683
O10	H13	0.962434
O10	H11	0.979640
O14	H15	0.962697
O16	H17	0.962448
O18	H20	0.974763
O18	H19	0.962400
O21	H23	0.964201
O21	H22	0.982004
O24	H25	0.965738
O24	H26	0.981800
O27	H29	0.981537
O27	H28	0.983672
O30	H32	0.989638
O30	H31	0.986869
O33	H35	0.985742
O33	H34	0.976554
O36	H37	0.982967
O36	H38	0.982653
O39	H40	0.974900
O39	H41	0.979581
O42	H44	0.980829
O42	H43	0.962504
O45	H46	0.975307
O45	H48	0.962669

Solvation input


CPCM Dielectric	-0.14881184Eh
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	-1467.90119665	Eh
Nuclear Repulsion	2102.27722040	Eh
Electronic Energy	-3570.17841705	Eh
One Electron Energy	-6243.76987766	Eh
Two Electron Energy	2673.59146061	Eh
Potential Energy	-2926.65552517	Eh
Kinetic Energy	1458.75432852	Eh
Virial Ratio	2.00627033

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.15437	6.11661	-1.03775
y	-7.17571	9.27168	2.09597
z	17.50028	-17.79423	-0.29395
μ [Debye]			5.99156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.90119665	Eh
Dispersion correction	-0.0242176	Eh
Final Single Point Energy	-1467.75498623	Eh
CPCM Dielectric	-0.14881184	Eh
Nuclear Repulsion	2102.2772204	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF1_orca
B	0.631024	0.757265	-1.582424
F	1.389000	-0.085456	-2.440157
F	1.283569	1.989932	-1.459918
F	-0.610044	0.996369	-2.230154
O	0.451904	0.169428	-0.282865
H	-3.878289	1.886399	-0.330422
H	3.459097	-1.763847	-0.028198
O	-0.592751	-2.920445	-2.537820
H	-0.093956	-2.326788	-3.107959
O	0.426392	2.877405	2.555417
H	-0.332195	2.371994	2.195821
H	-0.132012	-2.861651	-1.672841
H	0.622030	3.524388	1.870744
O	-3.123288	2.503989	-0.437278
H	-2.671610	2.194644	-1.229015
O	3.108229	-2.392578	0.646118
H	3.017006	-1.859930	1.442406
O	0.394302	-0.821006	3.546686
H	-0.290603	-0.160828	3.692239
H	1.035511	-0.366731	2.970119
O	-2.614038	-1.218526	-1.787031
H	-1.937571	-1.873465	-2.066216
H	-2.176793	-0.370216	-1.925016
O	3.995994	-0.644995	-1.228513
H	3.182010	-0.511344	-1.731689
H	4.097617	0.185821	-0.715066
O	-1.480336	1.253301	1.364908
H	-2.044362	1.785214	0.759416
H	-0.799466	0.859220	0.777993
O	0.520350	-2.508118	-0.117450
H	1.465531	-2.556493	0.161576
H	-0.028136	-2.661044	0.691240
O	-3.054242	-1.073122	0.903957
H	-2.536171	-0.285442	1.159251
H	-2.839251	-1.199038	-0.049585
O	2.070121	0.769278	1.849052
H	1.558936	0.504713	1.052904
H	1.592374	1.568517	2.162850
O	-1.019438	-2.701403	2.069133
H	-1.783636	-2.205253	1.722335
H	-0.527779	-2.049940	2.610809
O	4.147803	1.660302	0.273994
H	3.694287	2.281215	-0.305134
H	3.456573	1.387478	0.913618
O	-5.125741	0.650700	-0.020666
H	-4.529033	-0.004243	0.387111
H	0.408439	-0.817743	-0.279425
H	-5.278492	0.305001	-0.906112

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	1.437529
B1	F3	1.400104
B1	F2	1.421412
B1	F4	1.420202
O5	H47	0.988133
H6	O14	0.981255
H7	O16	0.986465
O8	H9	0.962436
O8	H12	0.981797
O10	H13	0.962101
O10	H11	0.979900
O14	H15	0.962577
O16	H17	0.962346
O18	H20	0.974651
O18	H19	0.962349
O21	H23	0.964289
O21	H22	0.982088
O24	H25	0.966239
O24	H26	0.981942
O27	H29	0.981505
O27	H28	0.983706
O30	H32	0.989041
O30	H31	0.986693
O33	H35	0.985555
O33	H34	0.976736
O36	H37	0.982424
O36	H38	0.982596
O39	H40	0.974901
O39	H41	0.979564
O42	H44	0.980485
O42	H43	0.962600
O45	H46	0.975342
O45	H48	0.962733

Solvation input


CPCM Dielectric	-0.14904658Eh
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	-1467.90096937	Eh
Nuclear Repulsion	2101.14269099	Eh
Electronic Energy	-3569.04366036	Eh
One Electron Energy	-6241.48845408	Eh
Two Electron Energy	2672.44479372	Eh
Potential Energy	-2926.65336405	Eh
Kinetic Energy	1458.75239468	Eh
Virial Ratio	2.00627151

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.24666	6.19404	-1.05262
y	-7.17706	9.26983	2.09277
z	17.59686	-17.86488	-0.26801
μ [Debye]			5.99322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.90096937	Eh
Dispersion correction	-0.02419361	Eh
Final Single Point Energy	-1467.75500295	Eh
CPCM Dielectric	-0.14904658	Eh
Nuclear Repulsion	2101.14269099	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF1_orca
B	0.631024	0.757265	-1.582424
F	1.389000	-0.085456	-2.440157
F	1.283569	1.989932	-1.459918
F	-0.610044	0.996369	-2.230154
O	0.451904	0.169428	-0.282865
H	-3.878289	1.886399	-0.330422
H	3.459097	-1.763847	-0.028198
O	-0.592751	-2.920445	-2.537820
H	-0.093956	-2.326788	-3.107959
O	0.426392	2.877405	2.555417
H	-0.332195	2.371994	2.195821
H	-0.132012	-2.861651	-1.672841
H	0.622030	3.524388	1.870744
O	-3.123288	2.503989	-0.437278
H	-2.671610	2.194644	-1.229015
O	3.108229	-2.392578	0.646118
H	3.017006	-1.859930	1.442406
O	0.394302	-0.821006	3.546686
H	-0.290603	-0.160828	3.692239
H	1.035511	-0.366731	2.970119
O	-2.614038	-1.218526	-1.787031
H	-1.937571	-1.873465	-2.066216
H	-2.176793	-0.370216	-1.925016
O	3.995994	-0.644995	-1.228513
H	3.182010	-0.511344	-1.731689
H	4.097617	0.185821	-0.715066
O	-1.480336	1.253301	1.364908
H	-2.044362	1.785214	0.759416
H	-0.799466	0.859220	0.777993
O	0.520350	-2.508118	-0.117450
H	1.465531	-2.556493	0.161576
H	-0.028136	-2.661044	0.691240
O	-3.054242	-1.073122	0.903957
H	-2.536171	-0.285442	1.159251
H	-2.839251	-1.199038	-0.049585
O	2.070121	0.769278	1.849052
H	1.558936	0.504713	1.052904
H	1.592374	1.568517	2.162850
O	-1.019438	-2.701403	2.069133
H	-1.783636	-2.205253	1.722335
H	-0.527779	-2.049940	2.610809
O	4.147803	1.660302	0.273994
H	3.694287	2.281215	-0.305134
H	3.456573	1.387478	0.913618
O	-5.125741	0.650700	-0.020666
H	-4.529033	-0.004243	0.387111
H	0.408439	-0.817743	-0.279425
H	-5.278492	0.305001	-0.906112

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	1.437529
B1	F3	1.400104
B1	F2	1.421412
B1	F4	1.420202
O5	H47	0.988133
H6	O14	0.981255
H7	O16	0.986465
O8	H9	0.962436
O8	H12	0.981797
O10	H13	0.962101
O10	H11	0.979900
O14	H15	0.962577
O16	H17	0.962346
O18	H20	0.974651
O18	H19	0.962349
O21	H23	0.964289
O21	H22	0.982088
O24	H25	0.966239
O24	H26	0.981942
O27	H29	0.981505
O27	H28	0.983706
O30	H32	0.989041
O30	H31	0.986693
O33	H35	0.985555
O33	H34	0.976736
O36	H37	0.982424
O36	H38	0.982596
O39	H40	0.974901
O39	H41	0.979564
O42	H44	0.980485
O42	H43	0.962600
O45	H46	0.975342
O45	H48	0.962733

Solvation input


CPCM Dielectric	-0.14904736Eh
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	-1467.90097892	Eh
Nuclear Repulsion	2101.14269099	Eh
Electronic Energy	-3569.04366991	Eh
One Electron Energy	-6241.48871831	Eh
Two Electron Energy	2672.44504839	Eh
Potential Energy	-2926.65382566	Eh
Kinetic Energy	1458.75284673	Eh
Virial Ratio	2.00627120

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.24666	6.19406	-1.05260
y	-7.17706	9.26977	2.09271
z	17.59686	-17.86440	-0.26754
μ [Debye]			5.99292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.90097892	Eh
Dispersion correction	-0.02419361	Eh
Final Single Point Energy	-1467.75501251	Eh
CPCM Dielectric	-0.14904736	Eh
Nuclear Repulsion	2101.14269099	Eh

Report data

This HTML file

Title:	/15H2O/14H2OBF3OH/water CONF1_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496643
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 )
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