Halfenprox_CONF454_octanol

Title:	Halfenprox_CONF454_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460341
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H23BrF2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Halfenprox_CONF454_octanol
Br	0.319633	-4.929748	2.082005
F	2.338110	-5.089125	0.306267
F	0.389455	-5.272657	-0.570191
O	-2.519668	1.384623	-1.456523
O	1.211543	-3.290012	0.027026
O	2.513406	4.425893	-0.938435
C	-3.064183	0.430948	0.682628
C	-2.646919	1.687665	-0.087298
C	-1.959263	-0.607602	0.521194
C	-4.415715	-0.069409	0.170735
C	-3.236643	0.824819	2.153634
C	-2.084624	-1.699307	-0.333363
C	-0.741940	-0.452664	1.186633
C	-1.772197	2.328902	-2.184219
C	-1.054359	-2.611879	-0.517817
C	0.294739	-1.357160	1.028639
C	0.125665	-2.436013	0.179943
C	-0.297820	2.254213	-1.872807
C	0.406035	3.402394	-1.533357
C	0.362700	1.028346	-1.915174
C	1.762348	3.323843	-1.235468
C	1.715454	0.962601	-1.622840
C	2.423058	2.105066	-1.275264
C	1.110422	-4.586930	0.328090
C	1.959015	5.479444	-0.263084
C	1.208217	5.296202	0.892245
C	2.227676	6.754886	-0.738285
C	0.720951	6.406603	1.566048
C	1.744334	7.857208	-0.046888
C	0.986111	7.689053	1.103020
H	-3.397943	2.477602	0.060472
H	-1.701871	2.065453	0.325492
H	-4.738094	-0.959641	0.714226
H	-5.174675	0.699933	0.323999
H	-4.415570	-0.310923	-0.891446
H	-3.469873	-0.046462	2.767342
H	-4.060286	1.533083	2.260715
H	-2.349469	1.300147	2.573517
H	-2.999537	-1.864213	-0.884372
H	-0.581008	0.388951	1.847705
H	-1.941231	2.103091	-3.240141
H	-2.140035	3.348949	-2.012823
H	-1.189890	-3.429710	-1.211669
H	1.228259	-1.221005	1.559713
H	-0.111726	4.354209	-1.500965
H	-0.176000	0.125441	-2.175474
H	2.228873	0.010040	-1.654662
H	3.478461	2.052803	-1.038912
H	1.007037	4.300665	1.268551
H	2.815298	6.882126	-1.638965
H	0.135523	6.265282	2.465529
H	1.957779	8.851680	-0.417312
H	0.606872	8.550431	1.636985

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	1.954249
F2	C24	1.326610
F3	C24	1.340494
O4	C8	1.408121
O4	C14	1.407095
O5	C17	1.389902
O5	C24	1.335238
O6	C25	1.368729
O6	C21	1.366320
C7	C10	1.529389
C7	C9	1.524957
C7	C8	1.531742
C7	C11	1.532558
C8	H32	1.098287
C8	H31	1.099942
C9	C13	1.395955
C9	C12	1.392050
C10	H34	1.091511
C10	H33	1.091707
C10	H35	1.089292
C11	H38	1.090558
C11	H37	1.091555
C11	H36	1.090947
C12	H39	1.080681
C12	C15	1.388617
C13	H40	1.082234
C13	C16	1.384839
C14	C18	1.508756
C14	H41	1.092948
C14	H42	1.097806
C15	C17	1.382120
C15	H43	1.081040
C16	C17	1.383038
C16	H44	1.082607
C18	C19	1.388869
C18	C20	1.393137
C19	C21	1.390861
C19	H45	1.084010
C20	C22	1.385541
C20	H46	1.083140
C21	C23	1.386917
C22	H47	1.082582
C22	C23	1.388070
C23	H48	1.082806
C25	C26	1.389986
C25	C27	1.387353
C26	C28	1.387238
C26	H49	1.083131
C27	H50	1.082919
C27	C29	1.388079
C28	C30	1.389022
C28	H51	1.082480
C29	H52	1.082473
C29	C30	1.387612
C30	H53	1.082087

Solvation input


CPCM Dielectric	-0.02304930Eh
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	-3928.11511680	Eh
Nuclear Repulsion	3396.65377084	Eh
Electronic Energy	-7324.76888764	Eh
One Electron Energy	-12190.10029044	Eh
Two Electron Energy	4865.33140280	Eh
Potential Energy	-7846.90811076	Eh
Kinetic Energy	3918.79299396	Eh
Virial Ratio	2.00237883
Dispersion correction	-0.029880849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.37559	28.10743	-1.26816
y	99.38079	-97.61173	1.76906
z	-19.78554	20.31904	0.53350
μ [Debye]			5.69638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.1151168	Eh
Final Single Point Energy	-3928.14499765
CPCM Dielectric	-0.0230493	Eh
Nuclear Repulsion	3396.65377084	Eh
Dispersion correction	-0.029880849	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License