pyraflufen-ethyl_CONF127_gas

Title:	pyraflufen-ethyl_CONF127_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362850
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_CONF127_gas
Cl	-2.113675	-1.726586	-1.814163
Cl	4.597926	-2.163753	0.579352
F	-0.322170	-3.077779	0.210994
F	-5.643383	-0.406050	1.115590
F	-5.046439	-1.869925	-0.348569
O	3.707368	0.537389	0.841174
O	-4.407214	0.256562	-0.621276
O	2.669758	3.759964	-0.242425
O	3.188976	1.946044	-1.463130
N	-2.744328	0.859262	0.950313
N	-1.484002	0.585336	1.253469
C	-1.084940	-0.350117	0.408446
C	0.300201	-0.821163	0.439190
C	-2.130408	-0.685440	-0.472357
C	-3.178450	0.106248	-0.078481
C	1.332870	0.100064	0.616880
C	0.638361	-2.157945	0.329653
C	2.660771	-0.291437	0.661211
C	1.952300	-2.581453	0.370404
C	2.959153	-1.650213	0.532281
C	-3.482054	1.818627	1.733684
C	3.471289	1.906904	0.929534
C	-5.396312	-0.588327	-0.197336
C	3.096230	2.511656	-0.415142
C	2.314081	4.511901	-1.409347
C	3.522351	5.115355	-2.091256
H	1.049397	1.139198	0.711114
H	2.186365	-3.633474	0.286844
H	-2.782981	2.572521	2.084010
H	-3.958425	1.347275	2.592258
H	-4.242779	2.296173	1.121226
H	2.720777	2.161048	1.687230
H	4.411112	2.357350	1.257864
H	-6.291293	-0.366907	-0.776567
H	1.649395	5.292073	-1.040152
H	1.749585	3.883600	-2.100164
H	4.176925	4.349188	-2.503036
H	3.193093	5.747600	-2.916385
H	4.096880	5.737296	-1.405296

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	1.698443
Cl2	C20	1.717998
F3	C17	1.335213
F4	C23	1.348348
F5	C23	1.337077
O6	C22	1.392520
O6	C18	1.347110
O7	C15	1.351696
O7	C23	1.368166
O8	C25	1.433047
O8	C24	1.330407
O9	C24	1.194486
N10	C15	1.346814
N10	N11	1.324900
N10	C21	1.441628
N11	C12	1.322266
C12	C13	1.463368
C12	C14	1.407572
C13	C16	1.395220
C13	C17	1.383234
C14	C15	1.371240
C16	C18	1.385121
C16	H27	1.081220
C17	C19	1.381107
C18	C20	1.397114
C19	C20	1.381001
C19	H28	1.080980
C21	H31	1.087133
C21	H29	1.086180
C21	H30	1.089152
C22	H33	1.092689
C22	H32	1.096340
C22	C24	1.521364
C23	H34	1.088819
C25	H35	1.089395
C25	C26	1.512968
C25	H36	1.091167
C26	H37	1.088596
C26	H38	1.090405
C26	H39	1.089695

Total SCF energy

	Value	Units
Total Energy	-2209.90402392	Eh
Nuclear Repulsion	2750.41317867	Eh
Electronic Energy	-4960.31720259	Eh
One Electron Energy	-8512.75070208	Eh
Two Electron Energy	3552.43349950	Eh
Potential Energy	-4413.69520247	Eh
Kinetic Energy	2203.79117855	Eh
Virial Ratio	2.00277379
Dispersion correction	-0.019149678	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.48674	-15.79468	-1.30794
y	41.11721	-38.81142	2.30580
z	-0.15163	0.47463	0.32300
μ [Debye]			6.78795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90402392	Eh
Final Single Point Energy	-2209.92317359
Nuclear Repulsion	2750.41317867	Eh
Dispersion correction	-0.019149678	Eh

Report data

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