pyraflufen-ethyl_CONF118_gas

Title:	pyraflufen-ethyl_CONF118_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362853
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H13Cl2F3N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
pyraflufen-ethyl_CONF118_gas
Cl	-1.547630	1.146581	1.753603
Cl	4.842424	-1.687514	0.982950
F	0.268842	-3.425429	-0.107886
F	-5.670532	-0.869580	0.851381
F	-5.803053	1.256766	1.232026
O	3.505906	0.838666	0.917718
O	-4.199756	0.544237	-0.036691
O	3.123133	1.914040	-1.461553
O	1.997646	3.669619	-0.628805
N	-2.853376	-1.077213	-1.088371
N	-1.606680	-1.526905	-1.088618
C	-0.961575	-0.861975	-0.146519
C	0.457490	-1.086908	0.129558
C	-1.832665	0.059906	0.468961
C	-3.033335	-0.112190	-0.170861
C	1.293670	-0.001526	0.396613
C	1.022626	-2.352512	0.132152
C	2.645260	-0.162607	0.658329
C	2.364642	-2.545751	0.396656
C	3.171751	-1.455888	0.659293
C	-3.817654	-1.581997	-2.036518
C	3.039382	2.154774	0.887357
C	-4.951434	0.248217	1.075368
C	2.646914	2.670241	-0.489926
C	2.719685	2.210332	-2.804158
C	1.343081	1.655537	-3.103542
H	0.852987	0.985003	0.375804
H	2.776018	-3.545557	0.401019
H	-4.720346	-1.913795	-1.529812
H	-3.358446	-2.425860	-2.540324
H	-4.079342	-0.822682	-2.771369
H	2.191734	2.317247	1.562605
H	3.859555	2.773742	1.257296
H	-4.352640	0.106890	1.978688
H	3.473851	1.732401	-3.427102
H	2.760085	3.285758	-2.982918
H	1.114008	1.803831	-4.159239
H	1.292473	0.586824	-2.896234
H	0.569710	2.159055	-2.525091

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C14	1.706579
Cl2	C20	1.717426
F3	C17	1.333026
F4	C23	1.347866
F5	C23	1.329273
O6	C18	1.345564
O6	C22	1.396677
O7	C15	1.345153
O7	C23	1.374526
O8	C25	1.432881
O8	C24	1.320107
O9	C24	1.199830
N10	N11	1.325320
N10	C21	1.443476
N10	C15	1.343681
N11	C12	1.321303
C12	C13	1.463065
C12	C14	1.409779
C13	C17	1.386052
C13	C16	1.395912
C14	C15	1.371349
C16	C18	1.386087
C16	H27	1.080682
C17	C19	1.381416
C18	C20	1.396341
C19	H28	1.081139
C19	C20	1.381378
C21	H31	1.088598
C21	H30	1.084803
C21	H29	1.087057
C22	H33	1.092090
C22	C24	1.522053
C22	H32	1.095840
C23	H34	1.092939
C25	H35	1.088689
C25	H36	1.090930
C25	C26	1.514089
C26	H38	1.089810
C26	H37	1.090395
C26	H39	1.089146

Total SCF energy

	Value	Units
Total Energy	-2209.90334067	Eh
Nuclear Repulsion	2798.32239601	Eh
Electronic Energy	-5008.22573668	Eh
One Electron Energy	-8607.40219859	Eh
Two Electron Energy	3599.17646191	Eh
Potential Energy	-4413.69304080	Eh
Kinetic Energy	2203.78970013	Eh
Virial Ratio	2.00277415
Dispersion correction	-0.021315967	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.42934	-8.83050	-0.40116
y	10.38173	-10.49506	-0.11333
z	-22.05078	21.42423	-0.62654
μ [Debye]			1.91283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90334067	Eh
Final Single Point Energy	-2209.92465664
Nuclear Repulsion	2798.32239601	Eh
Dispersion correction	-0.021315967	Eh

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