Halfenprox_CONF30_octanol

Title:	Halfenprox_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412058
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_CONF30_octanol
Br	1.873378	-3.721037	1.235812
F	1.970531	-1.200329	2.168885
F	3.597292	-1.696754	0.858973
O	-3.604117	1.554755	-1.180069
O	1.716409	-1.261154	-0.040208
O	1.432268	1.903436	0.388692
C	-3.818739	-0.843809	-1.321930
C	-4.292730	0.446804	-0.644789
C	-2.343547	-1.028270	-0.990815
C	-4.080403	-0.764983	-2.826048
C	-4.646485	-2.003487	-0.757578
C	-1.950802	-1.259068	0.327043
C	-1.334891	-0.912856	-1.942418
C	-3.391427	2.613100	-0.272278
C	-0.620192	-1.355855	0.701421
C	0.003852	-1.019718	-1.596360
C	0.354263	-1.234745	-0.276475
C	-2.208540	2.359768	0.627378
C	-0.937090	2.265836	0.064243
C	-2.366271	2.185928	1.996773
C	0.162851	2.033943	0.876255
C	-1.259850	1.934016	2.799106
C	0.007780	1.864155	2.247442
C	2.286078	-1.817259	1.022961
C	1.842554	2.618981	-0.701620
C	2.661256	1.968141	-1.614442
C	1.520648	3.960773	-0.872353
C	3.150244	2.663366	-2.711425
C	2.007984	4.639471	-1.979497
C	2.820305	3.997367	-2.904784
H	-5.374543	0.566710	-0.799301
H	-4.135707	0.364390	0.437607
H	-3.769480	-1.681559	-3.330938
H	-5.149669	-0.640834	-3.007571
H	-3.572101	0.068627	-3.310066
H	-4.325881	-2.954229	-1.186095
H	-5.702871	-1.872240	-1.000480
H	-4.572311	-2.087154	0.327338
H	-2.692411	-1.345830	1.110663
H	-1.573383	-0.733050	-2.981340
H	-3.211336	3.505280	-0.877016
H	-4.286479	2.811607	0.329683
H	-0.390361	-1.501642	1.746368
H	0.772136	-0.924492	-2.353319
H	-0.816999	2.381212	-1.006750
H	-3.352684	2.252195	2.439490
H	-1.384480	1.797809	3.865689
H	0.874041	1.679974	2.870373
H	2.918074	0.927216	-1.463964
H	0.899458	4.478288	-0.152232
H	3.787210	2.151991	-3.421627
H	1.754155	5.683346	-2.112199
H	3.197257	4.534307	-3.765230

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	1.959591
F2	C24	1.339147
F3	C24	1.326912
O4	C14	1.410466
O4	C8	1.410060
O5	C17	1.382737
O5	C24	1.328196
O6	C25	1.367157
O6	C21	1.366078
C7	C10	1.528742
C7	C11	1.532485
C7	C9	1.523107
C7	C8	1.532602
C8	H32	1.096827
C8	H31	1.099350
C9	C12	1.394369
C9	C13	1.391494
C10	H35	1.089748
C10	H33	1.091649
C10	H34	1.091647
C11	H36	1.091020
C11	H37	1.091869
C11	H38	1.090662
C12	H39	1.082392
C12	C15	1.385659
C13	H40	1.081003
C13	C16	1.386870
C14	H41	1.092761
C14	H42	1.096759
C14	C18	1.507574
C15	C17	1.385825
C15	H43	1.079810
C16	H44	1.082735
C16	C17	1.382433
C18	C19	1.393747
C18	C20	1.389368
C19	H45	1.083863
C19	C21	1.386726
C20	H46	1.083236
C20	C22	1.389736
C21	C23	1.390334
C22	H47	1.082444
C22	C23	1.384232
C23	H48	1.082762
C25	C26	1.388204
C25	C27	1.390388
C26	C28	1.387739
C26	H49	1.082647
C27	H50	1.082716
C27	C29	1.387045
C28	H51	1.082413
C28	C30	1.387734
C29	H52	1.082457
C29	C30	1.388639
C30	H53	1.082019

Solvation input


CPCM Dielectric	-0.02330234Eh
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	-3928.11403184	Eh
Nuclear Repulsion	3652.97207712	Eh
Electronic Energy	-7581.08610896	Eh
One Electron Energy	-12703.95352483	Eh
Two Electron Energy	5122.86741587	Eh
Potential Energy	-7846.91171949	Eh
Kinetic Energy	3918.79768765	Eh
Virial Ratio	2.00237735
Dispersion correction	-0.034650229	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-60.41623	58.55586	-1.86037
y	55.91156	-55.33879	0.57277
z	-30.75593	30.65021	-0.10572
μ [Debye]			4.95502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11403184	Eh
Final Single Point Energy	-3928.14868207
CPCM Dielectric	-0.02330234	Eh
Nuclear Repulsion	3652.97207712	Eh
Dispersion correction	-0.034650229	Eh

Report data

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