Chlorfenapyr_CONF8_octanol

Title:	Chlorfenapyr_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343170
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_CONF8_octanol
Br	-3.245696	-1.999158	0.458206
Cl	6.371737	-0.628786	0.024214
F	-2.715160	2.122815	-1.193720
F	-3.961932	0.900674	0.057606
F	-2.691796	2.392336	0.937146
O	0.195945	2.415831	-1.512900
N	-0.340642	0.784382	0.019194
N	0.245060	-3.860696	0.551623
C	0.418065	-0.329940	0.142934
C	-1.679071	0.449680	0.086179
C	-0.437277	-1.403673	0.307800
C	0.203069	2.117580	-0.155436
C	-1.761053	-0.903981	0.271580
C	1.881549	-0.361600	0.106726
C	-2.762022	1.465707	-0.029358
C	2.599294	0.169496	-0.964256
C	2.570480	-0.982996	1.146726
C	0.261375	3.804781	-1.801166
C	3.981166	0.090554	-0.991321
C	3.952074	-1.067803	1.127565
C	-0.057979	-2.754099	0.442785
C	4.645728	-0.527588	0.056226
C	1.597766	4.434601	-1.461727
H	-0.386848	2.828519	0.428145
H	1.207195	2.109750	0.274633
H	2.083831	0.635731	-1.792933
H	2.029185	-1.390950	1.990780
H	0.067439	3.887726	-2.870724
H	-0.547037	4.333181	-1.280753
H	4.528988	0.499755	-1.829062
H	4.475275	-1.545135	1.944390
H	1.606247	5.470047	-1.804620
H	1.793640	4.446907	-0.388308
H	2.419435	3.912590	-1.954222

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	1.854294
Cl2	C22	1.729269
F3	C15	1.337806
F4	C15	1.329138
F5	C15	1.340784
O6	C18	1.420057
O6	C12	1.389861
N7	C9	1.353758
N7	C10	1.381269
N7	C12	1.450357
N8	C21	1.152491
C9	C14	1.464274
C9	C11	1.382640
C10	C15	1.489444
C10	C13	1.368756
C11	C21	1.409162
C11	C13	1.415410
C12	H24	1.092704
C12	H25	1.092378
C14	C16	1.394354
C14	C17	1.393685
C16	H26	1.081565
C16	C19	1.384390
C17	C20	1.384327
C17	H27	1.082522
C18	H29	1.097072
C18	H28	1.090158
C18	C23	1.515860
C19	C22	1.386036
C19	H30	1.081372
C20	H31	1.081105
C20	C22	1.385913
C23	H33	1.091213
C23	H34	1.090957
C23	H32	1.090778

Solvation input


CPCM Dielectric	-0.02393018Eh
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	-4097.02003431	Eh
Nuclear Repulsion	2572.62475355	Eh
Electronic Energy	-6669.64478786	Eh
One Electron Energy	-10791.05058236	Eh
Two Electron Energy	4121.40579450	Eh
Potential Energy	-8185.61122197	Eh
Kinetic Energy	4088.59118766	Eh
Virial Ratio	2.00206155
Dispersion correction	-0.018641105	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.31456	-47.43927	0.87528
y	37.97984	-34.53170	3.44814
z	-11.03279	11.06802	0.03523
μ [Debye]			9.04290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4097.02003431	Eh
Final Single Point Energy	-4097.03867542
CPCM Dielectric	-0.02393018	Eh
Nuclear Repulsion	2572.62475355	Eh
Dispersion correction	-0.018641105	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License