Halfenprox_CONF159_octanol

Title:	Halfenprox_CONF159_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418908
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_CONF159_octanol
Br	1.976165	-3.913922	-0.105542
F	3.652783	-1.844382	0.285755
F	2.559556	-1.746484	-1.561059
O	-4.084220	0.750992	1.111435
O	1.615141	-1.202762	0.380603
O	0.702592	2.007641	0.290220
C	-4.045490	-1.220872	-0.261159
C	-4.424792	0.261392	-0.164565
C	-2.531846	-1.316184	-0.115417
C	-4.501583	-1.731759	-1.631200
C	-4.792363	-2.019712	0.808429
C	-1.700186	-0.899409	-1.155936
C	-1.922477	-1.718675	1.069796
C	-4.057484	2.151524	1.206224
C	-0.321034	-0.874077	-1.030175
C	-0.542410	-1.704420	1.216893
C	0.244509	-1.279987	0.165066
C	-2.822218	2.772688	0.599523
C	-1.589087	2.141793	0.718390
C	-2.896244	4.005500	-0.040182
C	-0.449761	2.730982	0.188235
C	-1.749159	4.592480	-0.554800
C	-0.518114	3.961310	-0.455291
C	2.453832	-2.022814	-0.253824
C	1.922438	2.624832	0.329020
C	2.912547	2.137492	-0.511529
C	2.192413	3.654134	1.222666
C	4.185379	2.688272	-0.457100
C	3.466800	4.200890	1.260263
C	4.466781	3.723895	0.422436
H	-3.907841	0.820671	-0.955892
H	-5.504064	0.378124	-0.341297
H	-4.194649	-2.767667	-1.782907
H	-5.590036	-1.696028	-1.704330
H	-4.105793	-1.142895	-2.459100
H	-4.534575	-3.079486	0.760636
H	-5.868402	-1.937929	0.643557
H	-4.598068	-1.676573	1.823909
H	-2.123531	-0.557913	-2.091277
H	-2.515712	-2.047521	1.911298
H	-4.953617	2.602347	0.759640
H	-4.089724	2.386513	2.274024
H	0.284694	-0.510746	-1.848952
H	-0.089109	-2.009363	2.151532
H	-1.501206	1.185496	1.220106
H	-3.852053	4.505240	-0.142443
H	-1.812178	5.548816	-1.057963
H	0.363688	4.421758	-0.882272
H	2.691448	1.328872	-1.196677
H	1.421473	4.022582	1.888265
H	4.957718	2.306487	-1.112351
H	3.678961	5.001639	1.956871
H	5.459058	4.153943	0.459634

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	1.956130
F2	C24	1.326826
F3	C24	1.340298
O4	C14	1.403991
O4	C8	1.408500
O5	C17	1.389623
O5	C24	1.333561
O6	C25	1.367646
O6	C21	1.364383
C7	C9	1.523628
C7	C10	1.531678
C7	C11	1.529700
C7	C8	1.533071
C8	H32	1.099858
C8	H31	1.098285
C9	C13	1.392142
C9	C12	1.395722
C10	H35	1.090334
C10	H34	1.091492
C10	H33	1.091022
C11	H36	1.091723
C11	H37	1.091664
C11	H38	1.089355
C12	H39	1.081990
C12	C15	1.385106
C13	H40	1.080830
C13	C16	1.387957
C14	C18	1.509905
C14	H41	1.098059
C14	H42	1.093826
C15	C17	1.383186
C15	H43	1.081347
C16	C17	1.380480
C16	H44	1.082600
C18	C19	1.390241
C18	C20	1.390873
C19	C21	1.387902
C19	H45	1.083488
C20	H46	1.083406
C20	C22	1.387509
C21	C23	1.390146
C22	H47	1.082462
C22	C23	1.386993
C23	H48	1.082543
C25	C26	1.387205
C25	C27	1.389587
C26	C28	1.387956
C26	H49	1.082672
C27	C29	1.387234
C27	H50	1.083109
C28	C30	1.387547
C28	H51	1.082415
C29	C30	1.389043
C29	H52	1.082347
C30	H53	1.082099

Solvation input


CPCM Dielectric	-0.02293706Eh
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	-3928.11565042	Eh
Nuclear Repulsion	3565.97880036	Eh
Electronic Energy	-7494.09445078	Eh
One Electron Energy	-12530.06145859	Eh
Two Electron Energy	5035.96700782	Eh
Potential Energy	-7846.91641914	Eh
Kinetic Energy	3918.80076871	Eh
Virial Ratio	2.00237697
Dispersion correction	-0.032150503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.07314	60.47474	-1.59840
y	59.87867	-58.76969	1.10899
z	1.85049	-2.31916	-0.46867
μ [Debye]			5.08638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11565042	Eh
Final Single Point Energy	-3928.14780093
CPCM Dielectric	-0.02293706	Eh
Nuclear Repulsion	3565.97880036	Eh
Dispersion correction	-0.032150503	Eh

Report data

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