Chlorfenapyr_CONF18_octanol

Title:	Chlorfenapyr_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343180
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_CONF18_octanol
Br	-3.173963	-1.743882	0.729690
Cl	6.440284	-0.970045	-0.136244
F	-3.816975	0.773077	-0.816476
F	-2.846121	2.277847	0.364974
F	-2.453621	2.134099	-1.748219
O	-0.110442	3.087116	-0.589150
N	-0.226411	0.723300	-0.534854
N	0.303922	-3.617417	1.218881
C	0.510344	-0.341346	-0.142061
C	-1.567102	0.448165	-0.359844
C	-0.360685	-1.320002	0.300173
C	0.325088	1.924966	-1.182872
C	-1.671592	-0.809543	0.172951
C	1.973746	-0.440688	-0.174727
C	-2.663492	1.416183	-0.643040
C	2.777042	0.408313	0.584101
C	2.568266	-1.459875	-0.914019
C	0.450016	3.371535	0.686833
C	4.152274	0.253935	0.593740
C	3.943237	-1.626975	-0.906963
C	0.007701	-2.581528	0.809286
C	4.723656	-0.765933	-0.152537
C	-0.107449	4.687789	1.169467
H	1.411770	1.818458	-1.162211
H	0.009693	1.936050	-2.224631
H	2.329816	1.186301	1.188575
H	1.957881	-2.128132	-1.508024
H	0.208805	2.576674	1.401945
H	1.542195	3.422106	0.608364
H	4.766381	0.915067	1.189913
H	4.394618	-2.421353	-1.485482
H	0.301306	4.916636	2.153706
H	0.156326	5.506752	0.499383
H	-1.193592	4.651994	1.260991

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	1.854742
Cl2	C22	1.728797
F3	C15	1.331987
F4	C15	1.338623
F5	C15	1.334492
O6	C12	1.375785
O6	C18	1.422371
N7	C10	1.379775
N7	C12	1.472440
N7	C9	1.352984
N8	C21	1.152641
C9	C14	1.467134
C9	C11	1.382762
C10	C13	1.369897
C10	C15	1.489742
C11	C13	1.412526
C11	C21	1.409380
C12	H24	1.092085
C12	H25	1.088512
C14	C17	1.392390
C14	C16	1.393523
C16	C19	1.383903
C16	H26	1.081973
C17	C20	1.385106
C17	H27	1.082580
C18	H29	1.096161
C18	C23	1.508717
C18	H28	1.096071
C19	H30	1.081501
C19	C22	1.386917
C20	H31	1.081418
C20	C22	1.385498
C23	H34	1.090580
C23	H32	1.090036
C23	H33	1.090546

Solvation input


CPCM Dielectric	-0.02682632Eh
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	-4097.02055056	Eh
Nuclear Repulsion	2589.24477408	Eh
Electronic Energy	-6686.26532464	Eh
One Electron Energy	-10824.00574429	Eh
Two Electron Energy	4137.74041965	Eh
Potential Energy	-8185.62348908	Eh
Kinetic Energy	4088.60293852	Eh
Virial Ratio	2.00205880
Dispersion correction	-0.019139928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.15809	-42.81579	1.34230
y	33.67296	-31.28563	2.38733
z	-2.66641	1.91413	-0.75229
μ [Debye]			7.21935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4097.02055056	Eh
Final Single Point Energy	-4097.03969048
CPCM Dielectric	-0.02682632	Eh
Nuclear Repulsion	2589.24477408	Eh
Dispersion correction	-0.019139928	Eh

Report data

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