Chlorfenapyr_CONF1_octanol

Title:	Chlorfenapyr_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343183
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_CONF1_octanol
Br	-3.245228	-1.681292	-0.204048
Cl	6.414834	-0.568812	0.508119
F	-2.635415	2.643880	-0.548799
F	-3.864144	1.201582	0.456757
F	-2.496812	2.419173	1.582508
O	1.244729	2.517838	-0.597251
N	-0.251265	0.977947	0.397710
N	0.200216	-3.657318	-0.309763
C	0.468895	-0.155928	0.241346
C	-1.596860	0.695607	0.279992
C	-0.417428	-1.191006	0.009098
C	0.382351	2.310679	0.453695
C	-1.723758	-0.647335	0.038018
C	1.931001	-0.236211	0.314898
C	-2.649849	1.737073	0.439387
C	2.643784	-0.776547	-0.752219
C	2.620430	0.180675	1.451378
C	0.667397	2.870940	-1.849920
C	4.023722	-0.884283	-0.697843
C	3.999881	0.082273	1.514747
C	-0.074653	-2.546672	-0.169622
C	4.691117	-0.447322	0.435550
C	0.206646	1.689520	-2.679786
H	-0.399254	3.068640	0.500608
H	0.956299	2.373784	1.376078
H	2.124861	-1.105161	-1.643668
H	2.084392	0.571965	2.306590
H	-0.151786	3.583123	-1.699233
H	1.457331	3.400796	-2.384707
H	4.567386	-1.299630	-1.535455
H	4.525251	0.409585	2.401751
H	-0.056764	2.044258	-3.677771
H	1.001255	0.950907	-2.793724
H	-0.675048	1.191815	-2.275579

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	1.855407
Cl2	C22	1.729516
F3	C15	1.341275
F4	C15	1.327239
F5	C15	1.339928
O6	C18	1.423788
O6	C12	1.375172
N7	C9	1.352314
N7	C10	1.379927
N7	C12	1.476746
N8	C21	1.152704
C9	C14	1.466155
C9	C11	1.382351
C10	C13	1.370455
C10	C15	1.489578
C11	C13	1.415243
C11	C21	1.409704
C12	H24	1.089776
C12	H25	1.088204
C14	C17	1.393088
C14	C16	1.392394
C16	C19	1.385205
C16	H26	1.082566
C17	H27	1.082512
C17	C20	1.384407
C18	H29	1.091210
C18	C23	1.515494
C18	H28	1.095889
C19	H30	1.081516
C19	C22	1.385976
C20	C22	1.386703
C20	H31	1.081630
C23	H32	1.091420
C23	H34	1.090173
C23	H33	1.090841

Solvation input


CPCM Dielectric	-0.02525006Eh
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	-4097.01760672	Eh
Nuclear Repulsion	2622.24996662	Eh
Electronic Energy	-6719.26757333	Eh
One Electron Energy	-10890.03888558	Eh
Two Electron Energy	4170.77131224	Eh
Potential Energy	-8185.59704782	Eh
Kinetic Energy	4088.57944110	Eh
Virial Ratio	2.00206384
Dispersion correction	-0.020955628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.46198	-44.25273	0.20924
y	24.95437	-22.07060	2.88377
z	-9.01511	9.02470	0.00959
μ [Debye]			7.34928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4097.01760672	Eh
Final Single Point Energy	-4097.03856234
CPCM Dielectric	-0.02525006	Eh
Nuclear Repulsion	2622.24996662	Eh
Dispersion correction	-0.020955628	Eh

Report data

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