pyraflufen-ethyl_CONF68_gas

Title:	pyraflufen-ethyl_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362787
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_CONF68_gas
Cl	-2.293630	-2.001280	2.020813
Cl	4.768560	-2.013249	0.798619
F	-0.105608	-3.049282	0.217868
F	-4.863315	-1.928312	-0.095611
F	-5.392363	-0.195931	-1.263558
O	3.829238	0.687130	0.727383
O	-4.395362	0.103553	0.711778
O	2.547265	3.622643	-0.793068
O	3.319225	1.752272	-1.769271
N	-2.501764	0.926355	-0.449960
N	-1.198755	0.708308	-0.549280
C	-0.926095	-0.327772	0.226478
C	0.458376	-0.772601	0.387654
C	-2.101276	-0.788046	0.848244
C	-3.087829	0.039794	0.377182
C	1.470621	0.180611	0.499958
C	0.823934	-2.106406	0.388071
C	2.803672	-0.178517	0.612893
C	2.141361	-2.498839	0.523376
C	3.126264	-1.537505	0.637276
C	-3.116329	1.970509	-1.229907
C	3.563484	2.050165	0.608105
C	-5.277426	-0.661145	-0.002354
C	3.133414	2.428790	-0.802663
C	2.022851	4.115291	-2.033078
C	0.641494	3.560200	-2.307793
H	1.165936	1.218203	0.492724
H	2.397917	-3.548996	0.520178
H	-2.405327	2.786490	-1.318373
H	-4.011727	2.331264	-0.731830
H	-3.378328	1.616287	-2.225482
H	2.827189	2.401723	1.339836
H	4.501695	2.562463	0.833928
H	-6.243146	-0.609135	0.497851
H	2.707743	3.886500	-2.850611
H	1.989526	5.197187	-1.910395
H	-0.048749	3.810150	-1.501949
H	0.253770	3.994322	-3.230087
H	0.649720	2.477576	-2.423252

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	1.698192
Cl2	C20	1.717411
F3	C17	1.334928
F4	C23	1.336375
F5	C23	1.349174
O6	C18	1.346937
O6	C22	1.393814
O7	C15	1.351171
O7	C23	1.368497
O8	C24	1.330018
O8	C25	1.433645
O9	C24	1.194376
N10	C15	1.346710
N10	C21	1.440925
N10	N11	1.324855
N11	C12	1.322727
C12	C14	1.406945
C12	C13	1.463083
C13	C16	1.394943
C13	C17	1.382993
C14	C15	1.371315
C16	H27	1.081426
C16	C18	1.385190
C17	C19	1.381277
C18	C20	1.396964
C19	C20	1.381003
C19	H28	1.081046
C21	H30	1.086261
C21	H29	1.085898
C21	H31	1.088709
C22	C24	1.522690
C22	H33	1.092559
C22	H32	1.095972
C23	H34	1.088818
C25	C26	1.513850
C25	H35	1.090772
C25	H36	1.089340
C26	H39	1.088794
C26	H37	1.090089
C26	H38	1.090604

Total SCF energy

	Value	Units
Total Energy	-2209.90349030	Eh
Nuclear Repulsion	2793.38422389	Eh
Electronic Energy	-5003.28771419	Eh
One Electron Energy	-8598.48805862	Eh
Two Electron Energy	3595.20034442	Eh
Potential Energy	-4413.70135313	Eh
Kinetic Energy	2203.79786283	Eh
Virial Ratio	2.00277050
Dispersion correction	-0.021035039	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.84151	-8.42033	-1.57883
y	37.07837	-35.00244	2.07593
z	-14.78752	14.81571	0.02819
μ [Debye]			6.62965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.9034903	Eh
Final Single Point Energy	-2209.92452534
Nuclear Repulsion	2793.38422389	Eh
Dispersion correction	-0.021035039	Eh

Report data

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