Chlorfenapyr_CONF14_gas

Title:	Chlorfenapyr_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343199
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_CONF14_gas
Br	-3.177737	-1.800852	1.157042
Cl	6.361131	-0.794758	-0.456537
F	-2.548178	2.551159	0.054618
F	-2.900333	1.459647	-1.760018
F	-3.935321	0.907502	0.040821
O	0.422751	2.791536	-0.112128
N	-0.351103	0.641873	-0.389194
N	0.360651	-3.599090	1.539967
C	0.428422	-0.395041	0.015474
C	-1.671913	0.378902	-0.082261
C	-0.398900	-1.349263	0.571022
C	0.154248	1.813716	-1.061240
C	-1.724196	-0.853434	0.511113
C	1.884775	-0.452759	-0.127808
C	-2.769292	1.325013	-0.429136
C	2.711201	0.543298	0.391225
C	2.468304	-1.559815	-0.739549
C	1.022570	3.956126	-0.643407
C	4.087364	0.442785	0.287724
C	3.843740	-1.670064	-0.843300
C	0.015674	-2.586169	1.113739
C	4.647180	-0.664124	-0.331105
C	0.086882	4.804322	-1.486228
H	1.059676	1.516625	-1.604637
H	-0.577629	2.136140	-1.804878
H	2.279203	1.394094	0.899275
H	1.844190	-2.345768	-1.143224
H	1.356425	4.527299	0.222972
H	1.920640	3.693491	-1.220879
H	4.722206	1.214179	0.700292
H	4.286693	-2.533955	-1.317524
H	-0.210954	4.316650	-2.415067
H	-0.815969	5.059464	-0.932066
H	0.587159	5.733092	-1.762102

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	1.851380
Cl2	C22	1.723493
F3	C15	1.336542
F4	C15	1.344078
F5	C15	1.324688
O6	C12	1.388899
O6	C18	1.413616
N7	C9	1.358899
N7	C10	1.381268
N7	C12	1.442304
N8	C21	1.151820
C9	C14	1.464522
C9	C11	1.379723
C10	C15	1.489862
C10	C13	1.368751
C11	C21	1.412922
C11	C13	1.416279
C12	H25	1.092062
C12	H24	1.096970
C14	C16	1.394455
C14	C17	1.392949
C16	H26	1.081014
C16	C19	1.383705
C17	C20	1.383742
C17	H27	1.081755
C18	H28	1.090096
C18	H29	1.099537
C18	C23	1.518320
C19	C22	1.386215
C19	H30	1.080873
C20	H31	1.080464
C20	C22	1.385559
C23	H32	1.090538
C23	H33	1.089648
C23	H34	1.090412

Total SCF energy

	Value	Units
Total Energy	-4096.99918466	Eh
Nuclear Repulsion	2572.82794674	Eh
Electronic Energy	-6669.82713140	Eh
One Electron Energy	-10791.73605381	Eh
Two Electron Energy	4121.90892241	Eh
Potential Energy	-8185.63298435	Eh
Kinetic Energy	4088.63379969	Eh
Virial Ratio	2.00204601
Dispersion correction	-0.018606052	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.06074	-44.35937	0.70137
y	36.39693	-34.27512	2.12181
z	-18.21281	16.88023	-1.33258
μ [Debye]			6.61346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4096.99918466	Eh
Final Single Point Energy	-4097.01779071
Nuclear Repulsion	2572.82794674	Eh
Dispersion correction	-0.018606052	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License