pyraflufen-ethyl_CONF291_gas

Title:	pyraflufen-ethyl_CONF291_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362809
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_CONF291_gas
Cl	-2.272010	-1.825193	2.174193
Cl	4.677952	-1.953704	0.846108
F	-0.196141	-3.014325	0.284124
F	-5.521662	-0.896152	-0.933243
F	-6.388302	-0.814818	1.050812
O	3.746157	0.736145	0.594496
O	-4.466795	0.128894	0.737478
O	2.698055	3.627424	-1.183967
O	3.320024	1.619305	-1.977804
N	-2.641074	0.843302	-0.559825
N	-1.336087	0.642569	-0.692108
C	-1.012222	-0.307931	0.166938
C	0.377808	-0.735241	0.319138
C	-2.147604	-0.712618	0.891997
C	-3.169334	0.052029	0.388988
C	1.389479	0.222361	0.368385
C	0.739464	-2.067283	0.399423
C	2.720287	-0.132282	0.515966
C	2.054445	-2.454049	0.565949
C	3.039200	-1.487706	0.630658
C	-3.318231	1.845322	-1.346084
C	3.496645	2.089321	0.379200
C	-5.245765	-0.948373	0.385131
C	3.163919	2.386798	-1.075894
C	2.371432	4.106474	-2.494568
C	3.592970	4.573240	-3.255966
H	1.088099	1.257878	0.290089
H	2.309697	-3.502500	0.630422
H	-3.607512	2.697357	-0.732259
H	-4.204595	1.430062	-1.819481
H	-2.624901	2.174913	-2.112886
H	2.719832	2.489753	1.040951
H	4.421772	2.612138	0.633577
H	-4.780738	-1.911441	0.610172
H	1.686025	4.934684	-2.319378
H	1.836243	3.334147	-3.049325
H	4.136596	5.339779	-2.704172
H	4.270858	3.750151	-3.474702
H	3.281806	5.006790	-4.206804

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	1.702154
Cl2	C20	1.717289
F3	C17	1.336241
F4	C23	1.347945
F5	C23	1.329044
O6	C22	1.392729
O6	C18	1.346381
O7	C15	1.345644
O7	C23	1.375299
O8	C25	1.433125
O8	C24	1.329610
O9	C24	1.194511
N10	N11	1.326945
N10	C15	1.343658
N10	C21	1.442494
N11	C12	1.321476
C12	C13	1.462170
C12	C14	1.406618
C13	C16	1.393881
C13	C17	1.382598
C14	C15	1.371727
C16	C18	1.385136
C16	H27	1.081321
C17	C19	1.380758
C18	C20	1.397152
C19	C20	1.381213
C19	H28	1.080999
C21	H31	1.085045
C21	H29	1.089233
C21	H30	1.087284
C22	H32	1.096220
C22	C24	1.522005
C22	H33	1.092660
C23	H34	1.092883
C25	H35	1.089223
C25	C26	1.513193
C25	H36	1.091179
C26	H37	1.089765
C26	H38	1.088510
C26	H39	1.090358

Total SCF energy

	Value	Units
Total Energy	-2209.90502338	Eh
Nuclear Repulsion	2728.69263376	Eh
Electronic Energy	-4938.59765714	Eh
One Electron Energy	-8468.62330990	Eh
Two Electron Energy	3530.02565276	Eh
Potential Energy	-4413.70813591	Eh
Kinetic Energy	2203.80311254	Eh
Virial Ratio	2.00276881
Dispersion correction	-0.019112571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.06272	-18.54567	-0.48295
y	37.29985	-35.50798	1.79187
z	-20.81677	20.48540	-0.33138
μ [Debye]			4.79172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90502338	Eh
Final Single Point Energy	-2209.92413595
Nuclear Repulsion	2728.69263376	Eh
Dispersion correction	-0.019112571	Eh

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