Chlorfenapyr_CONF2_octanol

Title:	Chlorfenapyr_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343178
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_CONF2_octanol
Br	-3.218760	-1.697778	-0.015047
Cl	6.464473	-0.753589	0.374377
F	-2.229079	2.694513	1.255269
F	-3.043674	2.164734	-0.667600
F	-3.667684	1.116407	1.094889
O	-0.186579	3.048175	-0.710816
N	-0.178028	0.939558	0.353057
N	0.195026	-3.744489	-0.053129
C	0.530432	-0.206930	0.225537
C	-1.526809	0.655401	0.329265
C	-0.370815	-1.250623	0.098049
C	0.403639	2.292488	0.277084
C	-1.668587	-0.694614	0.153975
C	1.989917	-0.299106	0.254859
C	-2.610076	1.666372	0.494887
C	2.730376	0.274730	1.288479
C	2.652463	-1.017761	-0.738082
C	0.357992	2.925490	-2.022091
C	4.107345	0.141705	1.326501
C	4.029259	-1.162074	-0.705561
C	-0.054952	-2.620763	0.006017
C	4.745299	-0.578504	0.327742
C	-0.045749	1.668985	-2.764848
H	0.260817	2.793382	1.232709
H	1.476103	2.165800	0.116243
H	2.233667	0.815128	2.084519
H	2.096678	-1.458849	-1.555389
H	-0.006696	3.801668	-2.559601
H	1.450259	3.004410	-1.975732
H	4.671452	0.588104	2.134040
H	4.532870	-1.719161	-1.483552
H	-1.128485	1.542602	-2.785644
H	0.295573	1.750374	-3.798239
H	0.404040	0.765585	-2.352605

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	1.854169
Cl2	C22	1.728696
F3	C15	1.334321
F4	C15	1.337067
F5	C15	1.334541
O6	C18	1.425150
O6	C12	1.376723
N7	C10	1.378594
N7	C12	1.474628
N7	C9	1.353740
N8	C21	1.152713
C9	C14	1.462687
C9	C11	1.384845
C10	C13	1.368710
C10	C15	1.490960
C11	C13	1.412971
C11	C21	1.409086
C12	H25	1.091833
C12	H24	1.088353
C14	C17	1.393328
C14	C16	1.394969
C16	C19	1.383902
C16	H26	1.082788
C17	C20	1.384721
C17	H27	1.082334
C18	H29	1.096095
C18	H28	1.090689
C18	C23	1.514430
C19	H30	1.081484
C19	C22	1.386797
C20	H31	1.081314
C20	C22	1.385995
C23	H32	1.090285
C23	H33	1.091339
C23	H34	1.090131

Solvation input


CPCM Dielectric	-0.02646869Eh
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	-4097.01882747	Eh
Nuclear Repulsion	2618.81232619	Eh
Electronic Energy	-6715.83115366	Eh
One Electron Energy	-10883.26326156	Eh
Two Electron Energy	4167.43210790	Eh
Potential Energy	-8185.61538405	Eh
Kinetic Energy	4088.59655659	Eh
Virial Ratio	2.00205994
Dispersion correction	-0.020332224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.76410	-43.21093	1.55317
y	24.42143	-21.92622	2.49521
z	-12.13391	11.82527	-0.30864
μ [Debye]			7.51173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4097.01882747	Eh
Final Single Point Energy	-4097.03915969
CPCM Dielectric	-0.02646869	Eh
Nuclear Repulsion	2618.81232619	Eh
Dispersion correction	-0.020332224	Eh

Report data

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