Halfenprox_CONF254_octanol

Title:	Halfenprox_CONF254_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412068
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_CONF254_octanol
Br	2.234095	-4.192621	0.128035
F	3.991147	-2.308161	0.895003
F	3.357086	-2.114613	-1.144466
O	-3.581239	1.176751	-0.123890
O	2.065404	-1.452088	0.544890
O	0.554749	3.712877	1.164728
C	-3.409955	-1.039782	-1.006569
C	-4.178360	-0.092622	-0.084579
C	-1.936429	-1.111575	-0.618170
C	-3.598306	-0.576865	-2.454498
C	-4.023588	-2.435882	-0.843755
C	-1.526488	-1.015638	0.712766
C	-0.946855	-1.337492	-1.571461
C	-4.059850	2.079927	0.838399
C	-0.195845	-1.142125	1.074131
C	0.394175	-1.463794	-1.234057
C	0.756122	-1.372644	0.097209
C	-3.069893	3.200102	0.993743
C	-1.707031	2.922368	0.978543
C	-3.500442	4.507993	1.190470
C	-0.792884	3.952554	1.139719
C	-2.575874	5.526021	1.375428
C	-1.215588	5.258773	1.340390
C	2.928281	-2.361740	0.101828
C	1.139939	2.935704	0.205489
C	2.313391	2.285627	0.568206
C	0.647541	2.829452	-1.090718
C	3.000636	1.534496	-0.373045
C	1.339798	2.062251	-2.016906
C	2.516409	1.414113	-1.668698
H	-5.225565	-0.050332	-0.417223
H	-4.200477	-0.479030	0.944053
H	-3.228023	-1.309999	-3.171703
H	-4.661069	-0.443111	-2.664929
H	-3.096866	0.370116	-2.658170
H	-5.084541	-2.429044	-1.104277
H	-3.932364	-2.797660	0.182232
H	-3.527812	-3.157401	-1.494930
H	-2.244940	-0.843777	1.503182
H	-1.202772	-1.420139	-2.618672
H	-5.044244	2.479808	0.560819
H	-4.190054	1.576251	1.807318
H	0.100117	-1.062953	2.112534
H	1.118315	-1.620530	-2.020474
H	-1.358061	1.906064	0.840542
H	-4.560150	4.732928	1.196438
H	-2.915519	6.542160	1.529302
H	-0.489171	6.051621	1.467017
H	2.687206	2.377938	1.580443
H	-0.260183	3.338594	-1.387890
H	3.916374	1.033999	-0.085555
H	0.951550	1.978060	-3.023922
H	3.049772	0.821666	-2.400139

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	1.958241
F2	C24	1.327283
F3	C24	1.340968
O4	C14	1.403850
O4	C8	1.403355
O5	C17	1.385983
O5	C24	1.329785
O6	C25	1.366230
O6	C21	1.369009
C7	C11	1.533672
C7	C10	1.531753
C7	C8	1.528929
C7	C9	1.525545
C8	H31	1.099581
C8	H32	1.099038
C9	C12	1.395939
C9	C13	1.392501
C10	H34	1.091621
C10	H33	1.090403
C10	H35	1.090732
C11	H37	1.091721
C11	H38	1.091060
C11	H36	1.092492
C12	H39	1.081881
C12	C15	1.384628
C13	H40	1.081191
C13	C16	1.388580
C14	C18	1.502977
C14	H41	1.098174
C14	H42	1.099748
C15	C17	1.383386
C15	H43	1.082655
C16	C17	1.382600
C16	H44	1.080461
C18	C20	1.390918
C18	C19	1.390957
C19	H45	1.083374
C19	C21	1.386696
C20	C22	1.387594
C20	H46	1.083334
C21	C23	1.387500
C22	C23	1.386733
C22	H47	1.082393
C23	H48	1.082739
C25	C26	1.389659
C25	C27	1.390647
C26	H49	1.082997
C26	C28	1.386527
C27	C29	1.387675
C27	H50	1.082358
C28	H51	1.082462
C28	C30	1.388411
C29	C30	1.387712
C29	H52	1.082546
C30	H53	1.081885

Solvation input


CPCM Dielectric	-0.02434549Eh
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	-3928.11468436	Eh
Nuclear Repulsion	3569.71994531	Eh
Electronic Energy	-7497.83462967	Eh
One Electron Energy	-12537.11605997	Eh
Two Electron Energy	5039.28143030	Eh
Potential Energy	-7846.90852728	Eh
Kinetic Energy	3918.79384292	Eh
Virial Ratio	2.00237850
Dispersion correction	-0.032935926	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-68.24497	65.89046	-2.35451
y	60.18376	-60.37387	-0.19010
z	-9.53424	9.34045	-0.19379
μ [Debye]			6.02434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11468436	Eh
Final Single Point Energy	-3928.14762028
CPCM Dielectric	-0.02434549	Eh
Nuclear Repulsion	3569.71994531	Eh
Dispersion correction	-0.032935926	Eh

Report data

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