Chlorfenapyr_CONF2_water

Title:	Chlorfenapyr_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343163
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_water
Br	-3.213219	-1.687528	-0.049668
Cl	6.461359	-0.761285	0.364234
F	-2.239212	2.700900	1.252351
F	-3.047208	2.163017	-0.670768
F	-3.671053	1.115780	1.092231
O	-0.184310	3.051846	-0.710017
N	-0.178937	0.949226	0.373677
N	0.193297	-3.730848	-0.097424
C	0.531726	-0.194024	0.229788
C	-1.527386	0.663347	0.330194
C	-0.367359	-1.237173	0.084065
C	0.400926	2.302474	0.291876
C	-1.666161	-0.683862	0.138329
C	1.990211	-0.287566	0.257239
C	-2.613986	1.669245	0.494422
C	2.734984	0.283179	1.289423
C	2.646751	-1.006163	-0.740123
C	0.365762	2.902800	-2.018244
C	4.111517	0.144287	1.323181
C	4.022878	-1.156344	-0.711584
C	-0.050120	-2.604789	-0.020593
C	4.743043	-0.577607	0.321665
C	-0.045325	1.637005	-2.740956
H	0.251815	2.812163	1.240923
H	1.473860	2.177928	0.137685
H	2.243115	0.827492	2.085363
H	2.086366	-1.440311	-1.558010
H	0.010161	3.772261	-2.571642
H	1.457510	2.973438	-1.966166
H	4.680142	0.588797	2.128267
H	4.522773	-1.713474	-1.491622
H	-1.128447	1.513864	-2.753370
H	0.290736	1.704350	-3.776556
H	0.405488	0.738915	-2.318610

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	1.853666
Cl2	C22	1.728629
F3	C15	1.333876
F4	C15	1.337595
F5	C15	1.334575
O6	C18	1.426973
O6	C12	1.381249
N7	C10	1.379106
N7	C12	1.474521
N7	C9	1.353797
N8	C21	1.154627
C9	C14	1.461739
C9	C11	1.384828
C10	C13	1.367861
C10	C15	1.489799
C11	C13	1.412793
C11	C21	1.407824
C12	H25	1.091088
C12	H24	1.087523
C14	C17	1.393613
C14	C16	1.394934
C16	C19	1.383934
C16	H26	1.082466
C17	C20	1.384592
C17	H27	1.082338
C18	H29	1.095270
C18	H28	1.090259
C18	C23	1.514444
C19	H30	1.081243
C19	C22	1.386719
C20	H31	1.081087
C20	C22	1.386066
C23	H32	1.090170
C23	H33	1.090844
C23	H34	1.090034

Solvation input


CPCM Dielectric	-0.03115566Eh
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	-4097.00853357	Eh
Nuclear Repulsion	2621.30746425	Eh
Electronic Energy	-6718.31599782	Eh
One Electron Energy	-10888.18474964	Eh
Two Electron Energy	4169.86875182	Eh
Potential Energy	-8185.60059351	Eh
Kinetic Energy	4088.59205994	Eh
Virial Ratio	2.00205853
Dispersion correction	-0.020429533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.74025	-43.12517	1.61507
y	24.25748	-21.68988	2.56760
z	-11.72594	11.47574	-0.25020
μ [Debye]			7.73627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4097.00853357	Eh
Final Single Point Energy	-4097.0289631
CPCM Dielectric	-0.03115566	Eh
Nuclear Repulsion	2621.30746425	Eh
Dispersion correction	-0.020429533	Eh

Report data

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