Chlorfenapyr_CONF4_gas

Title:	Chlorfenapyr_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343189
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_CONF4_gas
Br	-3.223915	-1.668641	-0.204485
Cl	6.437161	-0.556371	0.773359
F	-2.317490	2.465330	1.509133
F	-2.618566	2.617057	-0.612330
F	-3.788207	1.230823	0.534487
O	1.187628	2.371153	-0.947180
N	-0.193615	0.955778	0.335643
N	0.214666	-3.705423	-0.254926
C	0.510454	-0.199549	0.220989
C	-1.543823	0.686428	0.217034
C	-0.386396	-1.226214	0.014375
C	0.460825	2.266648	0.214741
C	-1.686733	-0.660808	0.016695
C	1.968079	-0.275878	0.347745
C	-2.575170	1.744554	0.406543
C	2.741440	-0.806515	-0.678723
C	2.595092	0.145302	1.517379
C	0.431765	2.391294	-2.145700
C	4.116658	-0.897824	-0.551694
C	3.969375	0.064378	1.653186
C	-0.058547	-2.593783	-0.127732
C	4.723919	-0.454493	0.612503
C	1.386174	2.564525	-3.303308
H	-0.301934	3.041137	0.306960
H	1.160385	2.383576	1.039431
H	2.267830	-1.147078	-1.589901
H	2.004617	0.519138	2.344495
H	-0.132987	1.458123	-2.265755
H	-0.298275	3.209709	-2.121403
H	4.712928	-1.309405	-1.353697
H	4.449128	0.390993	2.565040
H	2.107492	1.748616	-3.341192
H	0.833141	2.569020	-4.241875
H	1.934806	3.502554	-3.229131

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	1.851372
Cl2	C22	1.723790
F3	C15	1.342245
F4	C15	1.342105
F5	C15	1.323536
O6	C12	1.374491
O6	C18	1.417104
N7	C9	1.357807
N7	C10	1.381911
N7	C12	1.470132
N8	C21	1.151767
C9	C11	1.378793
C9	C14	1.465116
C10	C13	1.369527
C10	C15	1.489705
C11	C13	1.417944
C11	C21	1.413480
C12	H24	1.090935
C12	H25	1.087736
C14	C17	1.392330
C14	C16	1.390431
C16	C19	1.384088
C16	H26	1.081913
C17	H27	1.082837
C17	C20	1.383346
C18	H28	1.097345
C18	H29	1.096974
C18	C23	1.510285
C19	H30	1.080808
C19	C22	1.385880
C20	C22	1.386212
C20	H31	1.080888
C23	H33	1.089391
C23	H34	1.089219
C23	H32	1.089698

Total SCF energy

	Value	Units
Total Energy	-4096.99919671	Eh
Nuclear Repulsion	2599.36141324	Eh
Electronic Energy	-6696.36060995	Eh
One Electron Energy	-10844.59581093	Eh
Two Electron Energy	4148.23520098	Eh
Potential Energy	-8185.63538577	Eh
Kinetic Energy	4088.63618906	Eh
Virial Ratio	2.00204543
Dispersion correction	-0.019596423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.29736	-46.95471	0.34265
y	25.88395	-23.95444	1.92951
z	-11.68214	11.50049	-0.18165
μ [Debye]			5.00251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4096.99919671	Eh
Final Single Point Energy	-4097.01879313
Nuclear Repulsion	2599.36141324	Eh
Dispersion correction	-0.019596423	Eh

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