Halfenprox_CONF282_octanol

Title:	Halfenprox_CONF282_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418880
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_CONF282_octanol
Br	1.318458	-4.429155	0.794508
F	1.656244	-3.399617	3.259015
F	2.457506	-2.171883	1.692226
O	-3.178561	2.043444	-0.920934
O	0.276079	-2.229169	2.123777
O	1.701874	3.293524	0.235029
C	-2.846993	-0.088562	-2.127162
C	-3.814849	0.924753	-1.494123
C	-1.966430	-0.703427	-1.049092
C	-2.037851	0.607164	-3.221072
C	-3.702268	-1.179499	-2.783726
C	-2.540427	-1.436457	-0.008405
C	-0.584773	-0.548715	-1.033771
C	-3.083818	2.101943	0.483500
C	-1.773108	-1.968544	1.012196
C	0.205937	-1.064300	-0.015044
C	-0.403955	-1.764973	1.007799
C	-1.666494	2.026673	0.990323
C	-0.641029	2.686818	0.316086
C	-1.387774	1.349607	2.170195
C	0.651260	2.645162	0.818871
C	-0.091448	1.321709	2.668330
C	0.935769	1.959007	1.995661
C	1.407383	-2.926830	2.043170
C	1.628594	3.671662	-1.080575
C	1.684828	5.023250	-1.381952
C	1.561822	2.718819	-2.088847
C	1.682155	5.424823	-2.711312
C	1.548520	3.132408	-3.412358
C	1.608383	4.484118	-3.728411
H	-4.476368	1.296573	-2.284888
H	-4.456597	0.422704	-0.759999
H	-2.713701	1.026782	-3.968731
H	-1.424093	1.426160	-2.843874
H	-1.377793	-0.091679	-3.738391
H	-3.073104	-1.948410	-3.234408
H	-4.324372	-0.755833	-3.575119
H	-4.369642	-1.672018	-2.074668
H	-3.611031	-1.595363	0.025082
H	-0.087111	0.001602	-1.819147
H	-3.518152	3.055414	0.807714
H	-3.680991	1.315730	0.957665
H	-2.237398	-2.523761	1.817198
H	1.270377	-0.878307	-0.032884
H	-0.859240	3.231645	-0.594129
H	-2.179824	0.831786	2.696996
H	0.124640	0.782703	3.581956
H	1.949866	1.930380	2.374474
H	1.738412	5.753277	-0.583820
H	1.531247	1.664686	-1.842515
H	1.732051	6.479619	-2.948759
H	1.498274	2.391863	-4.200340
H	1.602679	4.801178	-4.762977

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	1.955517
F2	C24	1.328058
F3	C24	1.340099
O4	C8	1.408857
O4	C14	1.408841
O5	C24	1.331569
O5	C17	1.386842
O6	C25	1.370829
O6	C21	1.365663
C7	C10	1.528196
C7	C11	1.533856
C7	C9	1.521738
C7	C8	1.537625
C8	H31	1.095978
C8	H32	1.096737
C9	C13	1.390376
C9	C12	1.396365
C10	H35	1.091640
C10	H33	1.091717
C10	H34	1.090748
C11	H38	1.091204
C11	H37	1.092158
C11	H36	1.090956
C12	H39	1.082851
C12	C15	1.383301
C13	C16	1.388832
C13	H40	1.080431
C14	C18	1.507097
C14	H41	1.096753
C14	H42	1.095253
C15	H43	1.082525
C15	C17	1.384211
C16	H44	1.080715
C16	C17	1.381709
C18	C19	1.393544
C18	C20	1.388597
C19	H45	1.083025
C19	C21	1.387277
C20	H46	1.083052
C20	C22	1.389020
C21	C23	1.391614
C22	C23	1.383404
C22	H47	1.082559
C23	H48	1.082918
C25	C27	1.388877
C25	C26	1.385922
C26	H49	1.082971
C26	C28	1.388692
C27	C29	1.386692
C27	H50	1.082964
C28	C30	1.387393
C28	H51	1.082343
C29	C30	1.389458
C29	H52	1.082519
C30	H53	1.082075

Solvation input


CPCM Dielectric	-0.02412955Eh
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	-3928.10982933	Eh
Nuclear Repulsion	3594.06544814	Eh
Electronic Energy	-7522.17527747	Eh
One Electron Energy	-12585.30919529	Eh
Two Electron Energy	5063.13391782	Eh
Potential Energy	-7846.90355910	Eh
Kinetic Energy	3918.79372976	Eh
Virial Ratio	2.00237729
Dispersion correction	-0.035040014	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.42870	42.71619	-1.71250
y	72.53135	-72.42949	0.10185
z	-37.31324	36.26676	-1.04648
μ [Debye]			5.10779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.10982933	Eh
Final Single Point Energy	-3928.14486934
CPCM Dielectric	-0.02412955	Eh
Nuclear Repulsion	3594.06544814	Eh
Dispersion correction	-0.035040014	Eh

Report data

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