pyraflufen-ethyl_CONF80_gas

Title:	pyraflufen-ethyl_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362780
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_CONF80_gas
Cl	-2.289660	-2.209375	1.860020
Cl	4.695754	-1.784563	0.269690
F	-0.179326	-2.875677	-0.187959
F	-4.980397	-1.992132	0.020002
F	-5.480320	-0.185686	-1.044869
O	3.688698	0.847467	0.736668
O	-4.523682	-0.016934	0.965557
O	3.189912	2.499432	-1.290840
O	2.266448	4.035087	0.054005
N	-2.710609	1.054181	-0.113447
N	-1.407827	0.907803	-0.299305
C	-1.064934	-0.224542	0.291210
C	0.338805	-0.637438	0.309921
C	-2.192892	-0.824021	0.881949
C	-3.228006	0.025100	0.584480
C	1.332410	0.318776	0.526171
C	0.736428	-1.940206	0.070948
C	2.677846	-0.013215	0.515058
C	2.068739	-2.304911	0.057248
C	3.034882	-1.344042	0.279796
C	-3.397241	2.185151	-0.686149
C	3.384402	2.175337	1.042799
C	-5.392387	-0.730625	0.185238
C	2.865277	3.009909	-0.118929
C	2.761188	3.208096	-2.460547
C	3.214535	2.419342	-3.664792
H	1.003893	1.333076	0.708239
H	2.348669	-3.330828	-0.137489
H	-4.269652	2.434298	-0.088383
H	-3.711225	1.979979	-1.708306
H	-2.713345	3.028492	-0.684340
H	2.674910	2.265542	1.872162
H	4.321056	2.627099	1.378296
H	-6.367077	-0.708969	0.669867
H	3.191440	4.211983	-2.458564
H	1.674696	3.316030	-2.444122
H	2.779789	1.420817	-3.672883
H	2.898938	2.930769	-4.573763
H	4.299011	2.322187	-3.694809

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	1.698585
Cl2	C20	1.718330
F3	C17	1.334445
F4	C23	1.337325
F5	C23	1.348278
O6	C22	1.396263
O6	C18	1.345996
O7	C15	1.351208
O7	C23	1.368540
O8	C24	1.318844
O8	C25	1.433256
O9	C24	1.199788
N10	C15	1.346777
N10	N11	1.324089
N10	C21	1.441716
N11	C12	1.322304
C12	C14	1.407351
C12	C13	1.463324
C13	C16	1.395837
C13	C17	1.382902
C14	C15	1.371479
C16	C18	1.385835
C16	H27	1.081608
C17	C19	1.381394
C18	C20	1.397828
C19	C20	1.380663
C19	H28	1.081105
C21	H31	1.085791
C21	H30	1.088800
C21	H29	1.086508
C22	H32	1.095152
C22	H33	1.092688
C22	C24	1.521714
C23	H34	1.088740
C25	H36	1.091964
C25	H35	1.092204
C25	C26	1.509259
C26	H39	1.089233
C26	H38	1.089673
C26	H37	1.089092

Total SCF energy

	Value	Units
Total Energy	-2209.90507760	Eh
Nuclear Repulsion	2772.80666721	Eh
Electronic Energy	-4982.71174481	Eh
One Electron Energy	-8557.27686515	Eh
Two Electron Energy	3574.56512033	Eh
Potential Energy	-4413.70298389	Eh
Kinetic Energy	2203.79790629	Eh
Virial Ratio	2.00277120
Dispersion correction	-0.019531700	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.41232	-15.42692	-1.01459
y	32.59124	-31.59640	0.99484
z	-15.85995	15.42511	-0.43484
μ [Debye]			3.77711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.9050776	Eh
Final Single Point Energy	-2209.9246093
Nuclear Repulsion	2772.80666721	Eh
Dispersion correction	-0.019531700	Eh

Report data

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