pyraflufen-ethyl_CONF241_gas

Title:	pyraflufen-ethyl_CONF241_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362818
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_CONF241_gas
Cl	-1.134545	1.506238	-0.483761
Cl	4.907531	-2.102563	0.043420
F	0.145414	-3.519429	-0.647613
F	-5.551977	1.672436	-0.635606
F	-5.272041	-0.398241	-1.213934
O	3.667848	0.287446	1.028217
O	-4.093124	0.497799	0.446962
O	2.030832	3.309047	0.174605
O	3.069310	1.843716	-1.168563
N	-3.006819	-1.542347	0.908776
N	-1.795224	-2.079370	0.903202
C	-0.970692	-1.155667	0.443806
C	0.466283	-1.396759	0.318766
C	-1.686405	0.023677	0.158256
C	-2.988092	-0.270761	0.474650
C	1.375349	-0.424352	0.733290
C	0.974416	-2.578786	-0.194014
C	2.744475	-0.613908	0.639917
C	2.334017	-2.808602	-0.273346
C	3.215788	-1.830199	0.144567
C	-4.139524	-2.292511	1.397233
C	3.258615	1.607272	1.218950
C	-4.641606	0.716602	-0.794165
C	2.780079	2.242331	-0.080286
C	1.540421	4.046522	-0.952421
C	0.569124	5.083125	-0.442480
H	0.977705	0.490742	1.149486
H	2.702705	-3.742436	-0.674255
H	-4.949755	-2.285413	0.672850
H	-4.499821	-1.887591	2.341661
H	-3.803768	-3.312858	1.549528
H	2.504927	1.712966	2.006844
H	4.143103	2.150755	1.559656
H	-3.905578	1.008861	-1.548298
H	1.057793	3.365734	-1.656294
H	2.379204	4.511789	-1.475230
H	-0.277719	4.620630	0.063912
H	1.044841	5.777634	0.248851
H	0.181876	5.660618	-1.281500

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	1.707256
Cl2	C20	1.716510
F3	C17	1.333344
F4	C23	1.329487
F5	C23	1.347787
O6	C22	1.394916
O6	C18	1.347529
O7	C15	1.346309
O7	C23	1.374447
O8	C24	1.328241
O8	C25	1.433374
O9	C24	1.194527
N10	N11	1.325288
N10	C21	1.443730
N10	C15	1.343781
N11	C12	1.320653
C12	C13	1.462415
C12	C14	1.408771
C13	C16	1.394205
C13	C17	1.385038
C14	C15	1.371564
C16	C18	1.385336
C16	H27	1.081081
C17	C19	1.381168
C18	C20	1.395303
C19	C20	1.381826
C19	H28	1.081067
C21	H31	1.084912
C21	H30	1.088907
C21	H29	1.086856
C22	C24	1.523257
C22	H32	1.095442
C22	H33	1.092599
C23	H34	1.093558
C25	C26	1.509306
C25	H36	1.092410
C25	H35	1.091714
C26	H38	1.089306
C26	H37	1.089714
C26	H39	1.089685

Total SCF energy

	Value	Units
Total Energy	-2209.90325644	Eh
Nuclear Repulsion	2792.36457179	Eh
Electronic Energy	-5002.26782823	Eh
One Electron Energy	-8595.67501621	Eh
Two Electron Energy	3593.40718797	Eh
Potential Energy	-4413.69774838	Eh
Kinetic Energy	2203.79449194	Eh
Virial Ratio	2.00277193
Dispersion correction	-0.020775664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.67810	-3.71066	-1.03256
y	19.85546	-18.72816	1.12730
z	5.58834	-5.01524	0.57311
μ [Debye]			4.14977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90325644	Eh
Final Single Point Energy	-2209.92403211
Nuclear Repulsion	2792.36457179	Eh
Dispersion correction	-0.020775664	Eh

Report data

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