Chlorfenapyr_CONF18_water

Title:	Chlorfenapyr_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343165
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_water
Br	-3.164391	-1.725976	0.751661
Cl	6.439203	-0.985956	-0.121779
F	-3.819242	0.780246	-0.800694
F	-2.833168	2.297644	0.349836
F	-2.462999	2.127456	-1.764579
O	-0.108034	3.094611	-0.599198
N	-0.224662	0.727091	-0.558966
N	0.311485	-3.593782	1.242230
C	0.514140	-0.331646	-0.155191
C	-1.564601	0.456832	-0.367167
C	-0.355302	-1.305625	0.300478
C	0.326523	1.931662	-1.201512
C	-1.666542	-0.795846	0.177010
C	1.977140	-0.434092	-0.185001
C	-2.662139	1.422683	-0.649171
C	2.781056	0.420553	0.567104
C	2.568283	-1.465969	-0.909482
C	0.444685	3.358088	0.686660
C	4.155438	0.258975	0.584030
C	3.942453	-1.639876	-0.895266
C	0.014861	-2.560846	0.820192
C	4.723545	-0.773136	-0.147812
C	-0.117916	4.664372	1.189172
H	1.412733	1.825676	-1.181921
H	0.009889	1.950411	-2.242187
H	2.335637	1.208448	1.159709
H	1.955908	-2.138153	-1.496948
H	0.199622	2.549865	1.384442
H	1.536690	3.409330	0.614813
H	4.770637	0.924536	1.173918
H	4.392369	-2.443066	-1.462394
H	0.284550	4.874199	2.179625
H	0.149569	5.495962	0.536828
H	-1.204476	4.624985	1.273253

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	1.854432
Cl2	C22	1.729003
F3	C15	1.332131
F4	C15	1.338963
F5	C15	1.334353
O6	C12	1.379881
O6	C18	1.424201
N7	C10	1.380313
N7	C12	1.472298
N7	C9	1.352696
N8	C21	1.154582
C9	C14	1.466885
C9	C11	1.382823
C10	C13	1.369570
C10	C15	1.488954
C11	C13	1.412257
C11	C21	1.408085
C12	H24	1.091544
C12	H25	1.087940
C14	C17	1.392513
C14	C16	1.393686
C16	C19	1.383951
C16	H26	1.081831
C17	C20	1.385204
C17	H27	1.082567
C18	H29	1.095565
C18	C23	1.508448
C18	H28	1.095527
C19	H30	1.081392
C19	C22	1.386936
C20	H31	1.081283
C20	C22	1.385652
C23	H34	1.090520
C23	H32	1.089497
C23	H33	1.090249

Solvation input


CPCM Dielectric	-0.03172491Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4097.00948256	Eh
Nuclear Repulsion	2590.50174629	Eh
Electronic Energy	-6687.51122885	Eh
One Electron Energy	-10826.43995907	Eh
Two Electron Energy	4138.92873022	Eh
Potential Energy	-8185.60005950	Eh
Kinetic Energy	4088.59057694	Eh
Virial Ratio	2.00205912
Dispersion correction	-0.019187529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.03851	-42.65599	1.38251
y	33.43337	-30.98989	2.44348
z	-2.84859	2.04861	-0.79998
μ [Debye]			7.42010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4097.00948256	Eh
Final Single Point Energy	-4097.02867009
CPCM Dielectric	-0.03172491	Eh
Nuclear Repulsion	2590.50174629	Eh
Dispersion correction	-0.019187529	Eh

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