Halfenprox_CONF393_octanol

Title:	Halfenprox_CONF393_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460331
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_CONF393_octanol
Br	0.276513	-5.099144	1.573606
F	2.644874	-4.519275	0.436247
F	1.036923	-4.706411	-0.970985
O	-2.714201	1.404919	-1.513105
O	1.291382	-2.873928	0.264042
O	2.161189	3.889067	0.425280
C	-3.463738	0.262693	0.467143
C	-3.061353	1.601092	-0.161921
C	-2.242809	-0.648475	0.433086
C	-4.659118	-0.325773	-0.284173
C	-3.902173	0.535911	1.909718
C	-2.121259	-1.698064	-0.471653
C	-1.156337	-0.402295	1.275143
C	-1.827830	2.368368	-2.034133
C	-0.971341	-2.473729	-0.552280
C	-0.008208	-1.172665	1.226095
C	0.078052	-2.202052	0.305694
C	-0.416250	2.169642	-1.541683
C	0.219720	3.160219	-0.805576
C	0.247512	0.969799	-1.793923
C	1.516350	2.958577	-0.342802
C	1.531355	0.772727	-1.314049
C	2.177718	1.767221	-0.590861
C	1.372781	-4.202944	0.225075
C	2.100297	5.213645	0.092995
C	2.053205	6.124591	1.139594
C	2.141974	5.652995	-1.225207
C	2.048034	7.484136	0.863002
C	2.125010	7.015647	-1.486213
C	2.077078	7.936938	-0.448630
H	-3.896531	2.312306	-0.084450
H	-2.226300	2.027580	0.408452
H	-4.469550	-0.485696	-1.345020
H	-4.965447	-1.280885	0.146631
H	-5.510047	0.353828	-0.209193
H	-3.139902	1.050174	2.495850
H	-4.146927	-0.393728	2.425700
H	-4.794591	1.164456	1.922444
H	-2.926559	-1.932788	-1.153365
H	-1.187835	0.410351	1.989292
H	-1.860525	2.254955	-3.120411
H	-2.164955	3.388089	-1.808823
H	-0.921045	-3.257051	-1.295383
H	0.822151	-0.963062	1.888228
H	-0.302191	4.085866	-0.590319
H	-0.239728	0.187494	-2.363018
H	2.043871	-0.161099	-1.506979
H	3.184019	1.617801	-0.219923
H	2.025054	5.769290	2.162193
H	2.192858	4.946748	-2.044519
H	2.013271	8.191423	1.681738
H	2.156870	7.356245	-2.513185
H	2.066584	8.997838	-0.660871

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	1.955381
F2	C24	1.327735
F3	C24	1.340462
O4	C8	1.408793
O4	C14	1.409027
O5	C24	1.332076
O5	C17	1.387560
O6	C25	1.366978
O6	C21	1.368057
C7	C10	1.529608
C7	C9	1.523829
C7	C8	1.532628
C7	C11	1.532285
C8	H31	1.099704
C8	H32	1.097511
C9	C13	1.396455
C9	C12	1.391030
C10	H35	1.091586
C10	H34	1.091636
C10	H33	1.089453
C11	H38	1.091623
C11	H36	1.090447
C11	H37	1.091041
C12	C15	1.389413
C12	H39	1.080895
C13	C16	1.383501
C13	H40	1.082310
C14	C18	1.508163
C14	H41	1.092672
C14	H42	1.097383
C15	H43	1.080891
C15	C17	1.382445
C16	C17	1.383552
C16	H44	1.082520
C18	C19	1.388364
C18	C20	1.394212
C19	C21	1.391427
C19	H45	1.084227
C20	C22	1.384691
C20	H46	1.083177
C21	C23	1.385016
C22	C23	1.389174
C22	H47	1.082555
C23	H48	1.082849
C25	C26	1.388312
C25	C27	1.390116
C26	C28	1.387405
C26	H49	1.082931
C27	H50	1.082888
C27	C29	1.387527
C28	H51	1.082493
C28	C30	1.387895
C29	C30	1.388399
C29	H52	1.082448
C30	H53	1.081973

Solvation input


CPCM Dielectric	-0.02283804Eh
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	-3928.11435615	Eh
Nuclear Repulsion	3417.17085923	Eh
Electronic Energy	-7345.28521537	Eh
One Electron Energy	-12231.45506512	Eh
Two Electron Energy	4886.16984975	Eh
Potential Energy	-7846.91113032	Eh
Kinetic Energy	3918.79677418	Eh
Virial Ratio	2.00237766
Dispersion correction	-0.030576870	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.19996	30.01611	-1.18386
y	98.37608	-96.70583	1.67025
z	-18.50338	18.46331	-0.04007
μ [Debye]			5.20471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11435615	Eh
Final Single Point Energy	-3928.14493302
CPCM Dielectric	-0.02283804	Eh
Nuclear Repulsion	3417.17085923	Eh
Dispersion correction	-0.030576870	Eh

Report data

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