Chlorfenapyr_CONF31_octanol

Title:	Chlorfenapyr_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343175
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_CONF31_octanol
Br	-3.224883	-1.855609	0.915946
Cl	6.324893	-0.763220	-0.497573
F	-2.878321	1.679833	-1.781445
F	-3.988156	0.876739	-0.127130
F	-2.624417	2.504151	0.189243
O	0.578988	2.581896	0.283835
N	-0.390777	0.661523	-0.504962
N	0.303418	-3.658878	1.235502
C	0.385563	-0.382413	-0.129838
C	-1.712075	0.385480	-0.212083
C	-0.440646	-1.358302	0.388021
C	0.166225	1.947862	-0.883330
C	-1.767891	-0.866955	0.335239
C	1.846552	-0.429503	-0.242180
C	-2.803908	1.359642	-0.482365
C	2.487655	-0.359380	-1.476990
C	2.606195	-0.606539	0.911517
C	1.541744	3.605127	0.075498
C	3.866484	-0.454329	-1.559047
C	3.985341	-0.710195	0.839983
C	-0.026932	-2.623533	0.851716
C	4.603452	-0.631208	-0.397713
C	0.987638	4.839601	-0.604985
H	1.000338	1.769899	-1.566944
H	-0.578936	2.513157	-1.443426
H	1.912269	-0.248694	-2.387220
H	2.121286	-0.658110	1.877863
H	1.911288	3.859828	1.069413
H	2.390825	3.207580	-0.495235
H	4.356052	-0.403607	-2.521936
H	4.565175	-0.847762	1.742386
H	1.763783	5.605263	-0.647632
H	0.669106	4.645704	-1.630750
H	0.141909	5.253266	-0.054021

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	1.854045
Cl2	C22	1.729381
F3	C15	1.340026
F4	C15	1.327340
F5	C15	1.339095
O6	C12	1.390916
O6	C18	1.420319
N7	C9	1.353966
N7	C10	1.381234
N7	C12	1.451923
N8	C21	1.152546
C9	C11	1.379550
C9	C14	1.466058
C10	C13	1.367944
C10	C15	1.488000
C11	C21	1.409603
C11	C13	1.416258
C12	H25	1.090198
C12	H24	1.093043
C14	C17	1.392629
C14	C16	1.393085
C16	H26	1.082515
C16	C19	1.384528
C17	C20	1.384885
C17	H27	1.082414
C18	C23	1.514601
C18	H28	1.090551
C18	H29	1.097597
C19	H30	1.081390
C19	C22	1.386760
C20	H31	1.081417
C20	C22	1.385710
C23	H32	1.091081
C23	H33	1.091445
C23	H34	1.090843

Solvation input


CPCM Dielectric	-0.02605991Eh
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	-4097.01883381	Eh
Nuclear Repulsion	2574.35670476	Eh
Electronic Energy	-6671.37553857	Eh
One Electron Energy	-10794.61710613	Eh
Two Electron Energy	4123.24156756	Eh
Potential Energy	-8185.61124910	Eh
Kinetic Energy	4088.59241529	Eh
Virial Ratio	2.00206096
Dispersion correction	-0.018480450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	49.28341	-48.19695	1.08646
y	36.67857	-33.76171	2.91685
z	-11.91487	10.30014	-1.61473
μ [Debye]			8.91291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4097.01883381	Eh
Final Single Point Energy	-4097.03731426
CPCM Dielectric	-0.02605991	Eh
Nuclear Repulsion	2574.35670476	Eh
Dispersion correction	-0.018480450	Eh

Report data

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