Chlorfenapyr_CONF17_octanol

Title:	Chlorfenapyr_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343181
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H11BrClF3N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Chlorfenapyr_CONF17_octanol
Br	-3.182504	-1.707503	1.276504
Cl	6.321074	-0.869962	-0.700534
F	-2.601746	2.509934	-0.308776
F	-2.947535	1.197988	-1.972487
F	-3.964710	0.860277	-0.113004
O	0.336768	2.761906	-0.358248
N	-0.375583	0.585599	-0.520173
N	0.354693	-3.394679	1.893307
C	0.413170	-0.394557	-0.017882
C	-1.693102	0.347836	-0.181994
C	-0.405041	-1.288694	0.646823
C	0.122876	1.725468	-1.259391
C	-1.734844	-0.814409	0.538884
C	1.866518	-0.475926	-0.189658
C	-2.802834	1.230150	-0.639387
C	2.716928	0.551232	0.218049
C	2.415103	-1.630843	-0.744736
C	0.730870	3.967480	-0.994170
C	4.087493	0.433804	0.061185
C	3.784725	-1.758636	-0.902949
C	0.017198	-2.446303	1.331887
C	4.610401	-0.721017	-0.500428
C	0.956794	5.020181	0.061936
H	1.042937	1.416279	-1.765024
H	-0.591483	1.994599	-2.042116
H	2.317136	1.447170	0.673243
H	1.770947	-2.435573	-1.075419
H	1.647479	3.808118	-1.576185
H	-0.045824	4.291810	-1.698215
H	4.737999	1.235876	0.382503
H	4.197087	-2.656799	-1.342147
H	1.241537	5.958675	-0.413884
H	0.052854	5.202820	0.644167
H	1.757752	4.736173	0.745716

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	C13	1.854028
Cl2	C22	1.728765
F3	C15	1.337007
F4	C15	1.341316
F5	C15	1.328097
O6	C18	1.418845
O6	C12	1.389968
N7	C9	1.354671
N7	C10	1.380852
N7	C12	1.447137
N8	C21	1.152611
C9	C11	1.382311
C9	C14	1.465725
C10	C13	1.368291
C10	C15	1.489695
C11	C21	1.409843
C11	C13	1.415971
C12	H25	1.093343
C12	H24	1.094429
C14	C16	1.394445
C14	C17	1.393876
C16	H26	1.081545
C16	C19	1.384501
C17	C20	1.384640
C17	H27	1.082533
C18	C23	1.508171
C18	H28	1.097410
C18	H29	1.097325
C19	C22	1.386526
C19	H30	1.081537
C20	H31	1.081496
C20	C22	1.385791
C23	H34	1.090756
C23	H32	1.090071
C23	H33	1.090623

Solvation input


CPCM Dielectric	-0.02401264Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4097.02202845	Eh
Nuclear Repulsion	2566.28212056	Eh
Electronic Energy	-6663.30414901	Eh
One Electron Energy	-10778.38733459	Eh
Two Electron Energy	4115.08318558	Eh
Potential Energy	-8185.60526614	Eh
Kinetic Energy	4088.58323769	Eh
Virial Ratio	2.00206399
Dispersion correction	-0.018165517	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.84518	-46.00584	0.83934
y	36.22727	-33.59792	2.62935
z	-15.64643	13.48613	-2.16030
μ [Debye]			8.90895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4097.02202845	Eh
Final Single Point Energy	-4097.04019396
CPCM Dielectric	-0.02401264	Eh
Nuclear Repulsion	2566.28212056	Eh
Dispersion correction	-0.018165517	Eh

Report data

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