Chlorfenapyr_CONF26_gas

Title:	Chlorfenapyr_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343194
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_CONF26_gas
Br	-3.271186	-1.857373	0.927318
Cl	6.205987	-0.372141	-0.963187
F	-2.594835	2.564106	0.578156
F	-3.014928	1.914689	-1.427841
F	-4.034217	1.004976	0.236229
O	0.626016	2.513317	0.489954
N	-0.486463	0.741553	-0.425212
N	0.268388	-3.727713	0.858862
C	0.290089	-0.351199	-0.211217
C	-1.788518	0.460989	-0.063497
C	-0.516485	-1.359374	0.263876
C	0.087667	2.039533	-0.695832
C	-1.833954	-0.841663	0.354091
C	1.742536	-0.364781	-0.417609
C	-2.866215	1.483019	-0.164427
C	2.586833	-0.463681	0.683301
C	2.296697	-0.287544	-1.691958
C	1.447957	3.653932	0.340015
C	3.961170	-0.474154	0.520466
C	3.670241	-0.286168	-1.866351
C	-0.090825	-2.666951	0.589610
C	4.494782	-0.375774	-0.755076
C	2.822023	3.339315	-0.225297
H	0.843486	1.907276	-1.475339
H	-0.678371	2.703322	-1.104336
H	2.165277	-0.527479	1.677349
H	1.651678	-0.244109	-2.560637
H	0.946563	4.416443	-0.271378
H	1.547032	4.071418	1.342142
H	4.612488	-0.553965	1.379444
H	4.096515	-0.229196	-2.858033
H	2.788482	2.981142	-1.254662
H	3.435399	4.240593	-0.220681
H	3.328030	2.583357	0.374306

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	1.850916
Cl2	C22	1.723817
F3	C15	1.339338
F4	C15	1.343380
F5	C15	1.324114
O6	C18	1.413885
O6	C12	1.385778
N7	C9	1.357547
N7	C10	1.380182
N7	C12	1.444857
N8	C21	1.151845
C9	C11	1.375751
C9	C14	1.467101
C10	C13	1.368702
C10	C15	1.488678
C11	C13	1.418410
C11	C21	1.413169
C12	H24	1.093794
C12	H25	1.092843
C14	C17	1.391771
C14	C16	1.390907
C16	C19	1.383990
C16	H26	1.081624
C17	C20	1.384571
C17	H27	1.082839
C18	C23	1.518756
C18	H29	1.090123
C18	H28	1.098463
C19	H30	1.080939
C19	C22	1.386156
C20	H31	1.080920
C20	C22	1.386661
C23	H34	1.089513
C23	H33	1.090208
C23	H32	1.090415

Total SCF energy

	Value	Units
Total Energy	-4096.99661304	Eh
Nuclear Repulsion	2594.68432798	Eh
Electronic Energy	-6691.68094102	Eh
One Electron Energy	-10835.43822964	Eh
Two Electron Energy	4143.75728862	Eh
Potential Energy	-8185.64086339	Eh
Kinetic Energy	4088.64425035	Eh
Virial Ratio	2.00204282
Dispersion correction	-0.020105424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	54.21779	-53.32430	0.89349
y	32.74845	-30.53620	2.21225
z	-11.42574	10.57956	-0.84618
μ [Debye]			6.43452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4096.99661304	Eh
Final Single Point Energy	-4097.01671846
Nuclear Repulsion	2594.68432798	Eh
Dispersion correction	-0.020105424	Eh

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