Halfenprox_CONF59_octanol

Title:	Halfenprox_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412003
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_CONF59_octanol
Br	2.280405	-3.686503	-0.319998
F	2.862218	-1.553542	1.194116
F	3.930926	-1.589327	-0.669766
O	-4.497138	1.005976	-0.703146
O	1.884365	-0.968545	-0.717435
O	0.554179	3.215667	1.415590
C	-3.758151	-1.258600	0.067769
C	-4.334909	0.134781	0.392540
C	-2.249592	-1.201048	-0.149736
C	-4.502753	-1.851838	-1.126019
C	-4.041338	-2.141143	1.292938
C	-1.651319	-1.538675	-1.361801
C	-1.409940	-0.791366	0.887819
C	-3.353762	1.683470	-1.176217
C	-0.276651	-1.472419	-1.535559
C	-0.034178	-0.720541	0.737754
C	0.519692	-1.070305	-0.481242
C	-2.714515	2.583752	-0.149893
C	-1.353884	2.476487	0.109247
C	-3.478063	3.518779	0.544553
C	-0.756653	3.310551	1.047946
C	-2.875145	4.341129	1.482940
C	-1.514251	4.247826	1.736448
C	2.741852	-1.794412	-0.117748
C	1.540824	2.785076	0.575966
C	1.565132	3.061355	-0.785815
C	2.596786	2.108679	1.175624
C	2.651113	2.640961	-1.542132
C	3.682171	1.711005	0.410345
C	3.712213	1.967625	-0.953732
H	-5.343352	-0.010951	0.790148
H	-3.748868	0.603058	1.193477
H	-4.193026	-2.881309	-1.315141
H	-5.574947	-1.869258	-0.921744
H	-4.359040	-1.287793	-2.047713
H	-3.644136	-1.714427	2.215357
H	-3.600273	-3.131452	1.169844
H	-5.116545	-2.270762	1.431160
H	-2.251704	-1.855913	-2.202971
H	-1.826795	-0.501397	1.844056
H	-2.603857	0.997981	-1.582591
H	-3.708321	2.287514	-2.015720
H	0.167159	-1.731474	-2.488451
H	0.577197	-0.370951	1.558535
H	-0.774185	1.728875	-0.417172
H	-4.541066	3.604722	0.354824
H	-3.465925	5.069432	2.023674
H	-1.043257	4.889227	2.470990
H	0.758098	3.603132	-1.261761
H	2.570558	1.909674	2.240001
H	2.665034	2.853122	-2.603504
H	4.507736	1.198309	0.886900
H	4.556969	1.651428	-1.551281

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	1.958021
F2	C24	1.339214
F3	C24	1.326906
O4	C8	1.409194
O4	C14	1.410710
O5	C17	1.388695
O5	C24	1.333028
O6	C25	1.365227
O6	C21	1.364714
C7	C9	1.525245
C7	C11	1.536267
C7	C10	1.526923
C7	C8	1.542607
C8	H31	1.093749
C8	H32	1.097373
C9	C13	1.396200
C9	C12	1.393206
C10	H33	1.091562
C10	H35	1.090101
C10	H34	1.091619
C11	H36	1.091198
C11	H38	1.091777
C11	H37	1.091056
C12	H39	1.081050
C12	C15	1.387189
C13	C16	1.385733
C13	H40	1.082700
C14	C18	1.507476
C14	H41	1.094254
C14	H42	1.093319
C15	C17	1.381102
C15	H43	1.082626
C16	H44	1.081515
C16	C17	1.383856
C18	C20	1.392672
C18	C19	1.389236
C19	H45	1.082632
C19	C21	1.390505
C20	C22	1.385763
C20	H46	1.083217
C21	C23	1.387975
C22	H47	1.082515
C22	C23	1.387445
C23	H48	1.082951
C25	C27	1.390021
C25	C26	1.389737
C26	C28	1.388561
C26	H49	1.082290
C27	H50	1.083139
C27	C29	1.386311
C28	H51	1.082459
C28	C30	1.387634
C29	H52	1.082368
C29	C30	1.388331
C30	H53	1.081970

Solvation input


CPCM Dielectric	-0.02197014Eh
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	-3928.11060891	Eh
Nuclear Repulsion	3634.62121137	Eh
Electronic Energy	-7562.73182028	Eh
One Electron Energy	-12665.95229347	Eh
Two Electron Energy	5103.22047319	Eh
Potential Energy	-7846.90356723	Eh
Kinetic Energy	3918.79295832	Eh
Virial Ratio	2.00237768
Dispersion correction	-0.035228675	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.15557	64.12454	-1.03103
y	49.52892	-49.68396	-0.15504
z	2.33452	-2.48753	-0.15301
μ [Debye]			2.67853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11060891	Eh
Final Single Point Energy	-3928.14583759
CPCM Dielectric	-0.02197014	Eh
Nuclear Repulsion	3634.62121137	Eh
Dispersion correction	-0.035228675	Eh

Report data

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