pyraflufen-ethyl_CONF306_gas

Title:	pyraflufen-ethyl_CONF306_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362805
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_CONF306_gas
Cl	-2.322751	-2.864009	-0.259356
Cl	4.683130	-1.919897	1.034265
F	-0.238786	-2.419329	1.865956
F	-6.433969	-1.121945	-0.246278
F	-5.427141	0.188837	1.154359
O	3.803867	0.116212	-0.765110
O	-4.442318	-0.434219	-0.741481
O	2.819330	3.403810	-1.691215
O	3.276257	2.576641	0.348373
N	-2.589377	0.961546	-0.359160
N	-1.291792	0.892603	-0.095766
C	-0.995687	-0.390732	0.024719
C	0.386308	-0.799421	0.278121
C	-2.146674	-1.171954	-0.192420
C	-3.143912	-0.260002	-0.430208
C	1.425606	-0.133114	-0.372133
C	0.721179	-1.796404	1.176453
C	2.753093	-0.458981	-0.150569
C	2.034464	-2.151848	1.413674
C	3.045952	-1.486902	0.749512
C	-3.235594	2.234688	-0.566534
C	3.582731	1.202488	-1.607286
C	-5.253761	-0.834616	0.293946
C	3.207319	2.460147	-0.838271
C	2.481605	4.690640	-1.158287
C	3.705143	5.543019	-0.900016
H	1.148065	0.652890	-1.060875
H	2.265677	-2.932832	2.124543
H	-4.110263	2.333256	0.071353
H	-3.536348	2.357536	-1.605988
H	-2.516587	3.004899	-0.307751
H	4.529657	1.385206	-2.120852
H	2.840887	0.994118	-2.386954
H	-4.862913	-1.695779	0.842369
H	1.888306	4.573280	-0.250035
H	1.849372	5.144790	-1.920236
H	3.391657	6.538109	-0.582984
H	4.327521	5.125976	-0.110254
H	4.308064	5.656791	-1.800533

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	1.702508
Cl2	C20	1.717242
F3	C17	1.336032
F4	C23	1.329395
F5	C23	1.348268
O6	C18	1.346341
O6	C22	1.392177
O7	C23	1.375088
O7	C15	1.346514
O8	C24	1.329868
O8	C25	1.433179
O9	C24	1.194340
N10	N11	1.325842
N10	C15	1.343405
N10	C21	1.442737
N11	C12	1.322552
C12	C13	1.463267
C12	C14	1.407916
C13	C16	1.395326
C13	C17	1.383154
C14	C15	1.372109
C16	C18	1.384739
C16	H27	1.081294
C17	C19	1.381062
C18	C20	1.397331
C19	C20	1.380714
C19	H28	1.081078
C21	H30	1.089041
C21	H31	1.084972
C21	H29	1.087042
C22	C24	1.521192
C22	H33	1.096190
C22	H32	1.092614
C23	H34	1.093221
C25	C26	1.513373
C25	H36	1.089283
C25	H35	1.091191
C26	H37	1.090407
C26	H38	1.088579
C26	H39	1.089674

Total SCF energy

	Value	Units
Total Energy	-2209.90497548	Eh
Nuclear Repulsion	2725.31096265	Eh
Electronic Energy	-4935.21593813	Eh
One Electron Energy	-8461.90166793	Eh
Two Electron Energy	3526.68572980	Eh
Potential Energy	-4413.69726530	Eh
Kinetic Energy	2203.79228982	Eh
Virial Ratio	2.00277371
Dispersion correction	-0.019052522	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.89186	-19.32810	-0.43624
y	40.76804	-39.28416	1.48389
z	-12.06270	10.97477	-1.08793
μ [Debye]			4.80649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90497548	Eh
Final Single Point Energy	-2209.924028
Nuclear Repulsion	2725.31096265	Eh
Dispersion correction	-0.019052522	Eh

Report data

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