Chlorfenapyr_CONF34_octanol

Title:	Chlorfenapyr_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343173
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_CONF34_octanol
Br	-3.215798	-1.877580	0.577207
Cl	6.370818	-0.916167	-0.576639
F	-2.641643	1.770656	-1.936551
F	-3.920642	0.865355	-0.465807
F	-2.658177	2.513286	0.079964
O	0.300351	2.669061	0.523785
N	-0.303647	0.715578	-0.508522
N	0.287918	-3.710625	0.987225
C	0.450576	-0.356864	-0.164696
C	-1.640178	0.426028	-0.308613
C	-0.404773	-1.356191	0.253774
C	0.242066	2.040809	-0.716400
C	-1.726876	-0.855992	0.157656
C	1.909474	-0.433904	-0.266288
C	-2.717025	1.394287	-0.651507
C	2.658628	-0.783071	0.854685
C	2.556376	-0.239894	-1.486101
C	0.687104	4.031179	0.420500
C	4.032592	-0.932576	0.765553
C	3.929327	-0.381169	-1.584449
C	-0.022069	-2.651854	0.654538
C	4.656389	-0.728239	-0.455125
C	0.692743	4.644455	1.799062
H	1.230844	1.937896	-1.168990
H	-0.375942	2.585633	-1.434337
H	2.170009	-0.933834	1.809025
H	1.986273	0.003448	-2.374059
H	1.682434	4.109647	-0.034840
H	-0.009007	4.571749	-0.233524
H	4.605336	-1.203710	1.642004
H	4.421907	-0.233418	-2.536080
H	1.411251	4.151909	2.455028
H	0.973919	5.695143	1.726530
H	-0.293044	4.594142	2.262881

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	1.853794
Cl2	C22	1.728974
F3	C15	1.341147
F4	C15	1.327760
F5	C15	1.338160
O6	C18	1.419722
O6	C12	1.391458
N7	C9	1.355434
N7	C10	1.382070
N7	C12	1.448190
N8	C21	1.152288
C9	C11	1.380360
C9	C14	1.464459
C10	C13	1.366930
C10	C15	1.488187
C11	C21	1.409190
C11	C13	1.416825
C12	H25	1.092795
C12	H24	1.092296
C14	C17	1.394298
C14	C16	1.392742
C16	C19	1.384945
C16	H26	1.082702
C17	H27	1.082914
C17	C20	1.383700
C18	H28	1.097348
C18	C23	1.508831
C18	H29	1.097513
C19	H30	1.081534
C19	C22	1.385977
C20	C22	1.387245
C20	H31	1.081696
C23	H33	1.090076
C23	H32	1.090480
C23	H34	1.090612

Solvation input


CPCM Dielectric	-0.02552480Eh
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	-4097.02062181	Eh
Nuclear Repulsion	2566.21453931	Eh
Electronic Energy	-6663.23516113	Eh
One Electron Energy	-10778.43310771	Eh
Two Electron Energy	4115.19794659	Eh
Potential Energy	-8185.61313282	Eh
Kinetic Energy	4088.59251101	Eh
Virial Ratio	2.00206137
Dispersion correction	-0.017674770	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.55922	-45.59333	0.96589
y	37.53621	-34.42590	3.11031
z	-0.51512	-0.71405	-1.22917
μ [Debye]			8.84817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4097.02062181	Eh
Final Single Point Energy	-4097.03829658
CPCM Dielectric	-0.0255248	Eh
Nuclear Repulsion	2566.21453931	Eh
Dispersion correction	-0.017674770	Eh

Report data

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