pyraflufen-ethyl_CONF111_gas

Title:	pyraflufen-ethyl_CONF111_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362856
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_CONF111_gas
Cl	-2.165322	-0.935954	2.317726
Cl	4.750218	-1.682954	1.220158
F	-0.061582	-3.074271	1.587030
F	-4.924103	1.323485	-0.958140
F	-4.163971	1.349403	1.057550
O	3.691415	0.150275	-0.696452
O	-4.486863	-0.619918	0.050043
O	2.128118	3.079240	-1.954310
O	2.634891	2.548805	0.170448
N	-2.693117	-0.849757	-1.485328
N	-1.383104	-1.052984	-1.492690
C	-1.007724	-1.133087	-0.228390
C	0.401988	-1.296122	0.126081
C	-2.115585	-0.967414	0.620905
C	-3.174195	-0.780881	-0.228726
C	1.362718	-0.485026	-0.474654
C	0.827362	-2.240427	1.041410
C	2.706353	-0.589561	-0.152677
C	2.158147	-2.369201	1.387057
C	3.092016	-1.541405	0.794403
C	-3.408229	-0.719349	-2.730209
C	3.354833	1.122455	-1.635003
C	-4.941617	0.658441	0.216777
C	2.666322	2.322216	-1.002104
C	1.487213	4.298239	-1.558062
C	2.479524	5.417772	-1.330437
H	1.010506	0.238990	-1.196333
H	2.464665	-3.115672	2.106376
H	-4.441577	-1.029017	-2.601054
H	-2.932875	-1.366452	-3.461208
H	-3.386441	0.307527	-3.091777
H	4.297118	1.462508	-2.071832
H	2.751265	0.724495	-2.458997
H	-5.961706	0.605076	0.593659
H	0.879582	4.127973	-0.667871
H	0.818792	4.536853	-2.384296
H	3.095797	5.588043	-2.212985
H	1.939847	6.341457	-1.119438
H	3.129778	5.213818	-0.481533

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	1.697841
Cl2	C20	1.717829
F3	C17	1.335372
F4	C23	1.350193
F5	C23	1.337558
O6	C22	1.392587
O6	C18	1.346624
O7	C15	1.351562
O7	C23	1.367042
O8	C25	1.433084
O8	C24	1.330205
O9	C24	1.194658
N10	C15	1.347304
N10	C21	1.441569
N10	N11	1.325703
N11	C12	1.321280
C12	C13	1.462709
C12	C14	1.405740
C13	C17	1.382202
C13	C16	1.393471
C14	C15	1.370154
C16	C18	1.385623
C16	H27	1.081237
C17	C19	1.380957
C18	C20	1.397034
C19	C20	1.381520
C19	H28	1.081014
C21	H31	1.088890
C21	H29	1.086454
C21	H30	1.085847
C22	H32	1.092866
C22	C24	1.521195
C22	H33	1.096190
C23	H34	1.088793
C25	H35	1.091167
C25	C26	1.513225
C25	H36	1.089213
C26	H38	1.090397
C26	H39	1.088607
C26	H37	1.089805

Total SCF energy

	Value	Units
Total Energy	-2209.90370107	Eh
Nuclear Repulsion	2769.64037972	Eh
Electronic Energy	-4979.54408079	Eh
One Electron Energy	-8551.15385003	Eh
Two Electron Energy	3571.60976924	Eh
Potential Energy	-4413.71309597	Eh
Kinetic Energy	2203.80939490	Eh
Virial Ratio	2.00276535
Dispersion correction	-0.019301357	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.50502	-9.99309	-1.48807
y	26.13365	-25.09765	1.03600
z	-24.16358	22.47343	-1.69015
μ [Debye]			6.30051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90370107	Eh
Final Single Point Energy	-2209.92300243
Nuclear Repulsion	2769.64037972	Eh
Dispersion correction	-0.019301357	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License