Halfenprox_CONF312_octanol

Title:	Halfenprox_CONF312_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460307
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_CONF312_octanol
Br	2.375032	-1.933796	-1.877379
F	3.531198	-3.735061	-0.251973
F	2.998875	-1.904635	0.733320
O	-3.223983	0.823977	-0.847556
O	1.473370	-3.452785	0.263379
O	0.657634	2.954402	1.959419
C	-3.827649	-1.369718	-0.073662
C	-3.930112	0.135702	0.156628
C	-2.387545	-1.867643	-0.002056
C	-4.470912	-1.705550	-1.424366
C	-4.626074	-2.050115	1.045469
C	-2.044669	-3.102759	-0.553402
C	-1.383558	-1.167511	0.665320
C	-3.365582	2.222241	-0.779093
C	-0.757079	-3.605669	-0.470023
C	-0.088341	-1.656840	0.769295
C	0.215312	-2.872398	0.184102
C	-2.676649	2.826487	0.418326
C	-1.313269	2.606473	0.602549
C	-3.383824	3.577611	1.348138
C	-0.667400	3.157823	1.699581
C	-2.729786	4.116800	2.449043
C	-1.371978	3.916299	2.628512
C	2.572839	-2.820520	-0.149491
C	1.546729	2.767728	0.934847
C	2.476137	1.746854	1.074600
C	1.571109	3.603598	-0.175555
C	3.439847	1.562167	0.092480
C	2.531372	3.398698	-1.155262
C	3.467368	2.380268	-1.027641
H	-4.993235	0.416674	0.135589
H	-3.563672	0.400573	1.157467
H	-3.884589	-1.337589	-2.266576
H	-4.605547	-2.778941	-1.558886
H	-5.463756	-1.255143	-1.486003
H	-4.613036	-3.134939	0.930161
H	-5.670230	-1.728685	1.030355
H	-4.217107	-1.816809	2.030533
H	-2.786730	-3.699386	-1.066684
H	-1.588028	-0.216241	1.137037
H	-2.926814	2.617005	-1.698826
H	-4.425738	2.509525	-0.777855
H	-0.512616	-4.562986	-0.912620
H	0.650291	-1.081133	1.310387
H	-0.765189	2.007520	-0.115621
H	-4.446815	3.739275	1.215712
H	-3.281841	4.700932	3.174139
H	-0.857730	4.338094	3.483036
H	2.450783	1.110545	1.950595
H	0.853799	4.408431	-0.279118
H	4.164089	0.765806	0.200767
H	2.549320	4.047307	-2.021670
H	4.214297	2.227544	-1.795447

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	1.952179
F2	C24	1.328661
F3	C24	1.341532
O4	C14	1.407082
O4	C8	1.407383
O5	C17	1.387748
O5	C24	1.333811
O6	C21	1.365508
O6	C25	1.369337
C7	C9	1.525436
C7	C11	1.533909
C7	C10	1.533288
C7	C8	1.526375
C8	H31	1.099827
C8	H32	1.098232
C9	C13	1.394118
C9	C12	1.395370
C10	H33	1.090178
C10	H35	1.091973
C10	H34	1.090133
C11	H38	1.091804
C11	H37	1.092615
C11	H36	1.091013
C12	H39	1.081701
C12	C15	1.384832
C13	H40	1.081314
C13	C16	1.388467
C14	C18	1.507831
C14	H41	1.092824
C14	H42	1.098392
C15	C17	1.382429
C15	H43	1.082640
C16	C17	1.382837
C16	H44	1.081571
C18	C20	1.388825
C18	C19	1.393251
C19	H45	1.083930
C19	C21	1.387304
C20	C22	1.389418
C20	H46	1.083338
C21	C23	1.390909
C22	C23	1.384215
C22	H47	1.082469
C23	H48	1.082854
C25	C26	1.387629
C25	C27	1.390060
C26	H49	1.083005
C26	C28	1.388310
C27	H50	1.083058
C27	C29	1.387053
C28	H51	1.081870
C28	C30	1.387342
C29	H52	1.082441
C29	C30	1.389092
C30	H53	1.082014

Solvation input


CPCM Dielectric	-0.02282346Eh
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	-3928.11468902	Eh
Nuclear Repulsion	3560.16787612	Eh
Electronic Energy	-7488.28256514	Eh
One Electron Energy	-12517.60176178	Eh
Two Electron Energy	5029.31919664	Eh
Potential Energy	-7846.89345070	Eh
Kinetic Energy	3918.77876168	Eh
Virial Ratio	2.00238236
Dispersion correction	-0.030944084	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-69.08289	67.09679	-1.98609
y	35.34674	-34.73144	0.61531
z	20.89713	-20.97595	-0.07883
μ [Debye]			5.28876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11468902	Eh
Final Single Point Energy	-3928.1456331
CPCM Dielectric	-0.02282346	Eh
Nuclear Repulsion	3560.16787612	Eh
Dispersion correction	-0.030944084	Eh

Report data

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