Halfenprox_CONF100_octanol

Title:	Halfenprox_CONF100_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412103
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H23BrF2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Halfenprox_CONF100_octanol
Br	2.909842	-2.939457	-1.501447
F	2.278116	-3.774987	0.959366
F	3.974918	-2.448574	0.912977
O	-3.631374	0.949320	-0.881204
O	2.025933	-1.576168	0.754444
O	0.291743	3.011053	1.684878
C	-3.602760	-1.376538	-0.196975
C	-4.099341	0.046723	0.091146
C	-2.098869	-1.457356	0.048856
C	-3.940170	-1.787652	-1.634340
C	-4.386558	-2.293680	0.744616
C	-1.574321	-2.072339	1.184275
C	-1.189871	-0.883980	-0.844668
C	-3.996159	2.281773	-0.642298
C	-0.208034	-2.137435	1.418478
C	0.178001	-0.924893	-0.621690
C	0.657422	-1.570601	0.503861
C	-3.146563	2.971176	0.397204
C	-1.807958	2.626104	0.552607
C	-3.684713	3.999587	1.163510
C	-1.015654	3.329881	1.449426
C	-2.885984	4.687916	2.064954
C	-1.546047	4.364585	2.208480
C	2.754545	-2.644847	0.428869
C	1.142257	2.631141	0.686996
C	1.039766	3.087810	-0.622379
C	2.189954	1.798637	1.061176
C	1.987408	2.688380	-1.554782
C	3.137648	1.421937	0.121913
C	3.038060	1.856407	-1.192499
H	-5.199419	0.043880	0.092565
H	-3.778525	0.343731	1.099289
H	-5.014342	-1.699248	-1.810613
H	-3.436972	-1.186896	-2.390145
H	-3.663229	-2.829227	-1.806879
H	-4.050016	-3.328707	0.669509
H	-5.445041	-2.275691	0.481100
H	-4.311116	-1.989721	1.790332
H	-2.226796	-2.521783	1.919349
H	-1.536502	-0.385066	-1.738395
H	-3.882799	2.807321	-1.595204
H	-5.056203	2.362246	-0.366568
H	0.163711	-2.612814	2.316691
H	0.854522	-0.449800	-1.320399
H	-1.387054	1.811806	-0.024276
H	-4.730524	4.262270	1.057270
H	-3.308072	5.486023	2.662049
H	-0.917333	4.899557	2.909070
H	0.239788	3.751881	-0.923015
H	2.262500	1.453888	2.085279
H	1.903461	3.043540	-2.573974
H	3.951942	0.774771	0.420690
H	3.773685	1.553464	-1.925910

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C24	1.958834
F2	C24	1.336274
F3	C24	1.327477
O4	C8	1.406819
O4	C14	1.401990
O5	C24	1.333773
O5	C17	1.391275
O6	C25	1.365092
O6	C21	1.366154
C7	C8	1.534692
C7	C9	1.525992
C7	C10	1.532605
C7	C11	1.530386
C8	H32	1.098858
C8	H31	1.100083
C9	C12	1.393747
C9	C13	1.397649
C10	H33	1.092123
C10	H35	1.091487
C10	H34	1.088741
C11	H36	1.090955
C11	H37	1.090940
C11	H38	1.091606
C12	H39	1.080767
C12	C15	1.387742
C13	H40	1.080655
C13	C16	1.386531
C14	H42	1.098270
C14	H41	1.094112
C14	C18	1.509190
C15	C17	1.380883
C15	H43	1.082112
C16	H44	1.082399
C16	C17	1.383347
C18	C19	1.391074
C18	C20	1.390848
C19	H45	1.083068
C19	C21	1.388284
C20	H46	1.083517
C20	C22	1.387215
C21	C23	1.388558
C22	H47	1.082430
C22	C23	1.385848
C23	H48	1.082729
C25	C27	1.389512
C25	C26	1.390508
C26	C28	1.388144
C26	H49	1.082283
C27	H50	1.083006
C27	C29	1.386449
C28	C30	1.388271
C28	H51	1.082561
C29	H52	1.082204
C29	C30	1.387934
C30	H53	1.082040

Solvation input


CPCM Dielectric	-0.02059217Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
F	1.7300
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3928.11414410	Eh
Nuclear Repulsion	3577.54708750	Eh
Electronic Energy	-7505.66123161	Eh
One Electron Energy	-12552.60686155	Eh
Two Electron Energy	5046.94562995	Eh
Potential Energy	-7846.90036197	Eh
Kinetic Energy	3918.78621786	Eh
Virial Ratio	2.00238031
Dispersion correction	-0.032654944	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-75.03545	72.90281	-2.13265
y	46.76377	-46.32862	0.43515
z	12.67851	-12.81594	-0.13743
μ [Debye]			5.54347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.1141441	Eh
Final Single Point Energy	-3928.14679905
CPCM Dielectric	-0.02059217	Eh
Nuclear Repulsion	3577.5470875	Eh
Dispersion correction	-0.032654944	Eh

Report data

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