Chlorfenapyr_CONF31_gas

Title:	Chlorfenapyr_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343191
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_gas
Br	-3.254569	-1.834573	0.924180
Cl	6.305716	-0.620457	-0.577151
F	-2.811443	1.659188	-1.856901
F	-4.014793	0.855025	-0.266125
F	-2.680965	2.494435	0.120102
O	0.589828	2.538373	0.315486
N	-0.408168	0.651499	-0.512675
N	0.299059	-3.640423	1.298664
C	0.364298	-0.392956	-0.116788
C	-1.731792	0.380263	-0.225378
C	-0.463152	-1.358400	0.409709
C	0.161620	1.936072	-0.857217
C	-1.790757	-0.864137	0.339828
C	1.824471	-0.426680	-0.243765
C	-2.818033	1.344898	-0.550931
C	2.440628	-0.421188	-1.492764
C	2.613752	-0.506189	0.899350
C	1.574528	3.533770	0.132699
C	3.819299	-0.475270	-1.601159
C	3.993107	-0.569298	0.802620
C	-0.048900	-2.618623	0.897014
C	4.588167	-0.547342	-0.449012
C	1.060117	4.792661	-0.542639
H	0.996179	1.761532	-1.545535
H	-0.580744	2.524644	-1.397932
H	1.839451	-0.399781	-2.393313
H	2.145779	-0.516218	1.874610
H	1.936099	3.769219	1.133668
H	2.425656	3.123187	-0.428943
H	4.292505	-0.477672	-2.573092
H	4.600391	-0.634905	1.694525
H	1.841360	5.553130	-0.548546
H	0.770619	4.624638	-1.581326
H	0.199888	5.199987	-0.011995

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	1.850935
Cl2	C22	1.723874
F3	C15	1.343272
F4	C15	1.324132
F5	C15	1.338099
O6	C12	1.386132
O6	C18	1.412041
N7	C9	1.358056
N7	C10	1.381336
N7	C12	1.446892
N8	C21	1.151726
C9	C11	1.376210
C9	C14	1.466072
C10	C13	1.368015
C10	C15	1.488766
C11	C21	1.413235
C11	C13	1.418349
C12	H24	1.095780
C12	H25	1.090823
C14	C16	1.392723
C14	C17	1.391401
C16	H26	1.082987
C16	C19	1.383983
C17	C20	1.384182
C17	H27	1.081772
C18	C23	1.518389
C18	H28	1.090004
C18	H29	1.099290
C19	C22	1.387009
C19	H30	1.081010
C20	H31	1.081015
C20	C22	1.386060
C23	H32	1.090270
C23	H34	1.089721
C23	H33	1.091289

Total SCF energy

	Value	Units
Total Energy	-4096.99710325	Eh
Nuclear Repulsion	2577.03270068	Eh
Electronic Energy	-6674.02980393	Eh
One Electron Energy	-10800.14884525	Eh
Two Electron Energy	4126.11904132	Eh
Potential Energy	-8185.63496763	Eh
Kinetic Energy	4088.63786438	Eh
Virial Ratio	2.00204450
Dispersion correction	-0.018658524	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	49.76373	-48.86224	0.90148
y	36.22686	-34.05457	2.17229
z	-11.40468	10.42024	-0.98444
μ [Debye]			6.48065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4096.99710325	Eh
Final Single Point Energy	-4097.01576177
Nuclear Repulsion	2577.03270068	Eh
Dispersion correction	-0.018658524	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License