pyraflufen-ethyl_CONF25_gas

Title:	pyraflufen-ethyl_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362815
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_CONF25_gas
Cl	-1.253617	1.594236	0.469333
Cl	4.797966	-1.984708	0.145156
F	0.232060	-3.244575	1.786971
F	-5.345307	-0.150870	-1.294297
F	-4.041534	1.564298	-1.292923
O	3.339100	0.073011	-1.219234
O	-4.265827	0.374244	0.588329
O	1.885042	3.290828	-0.829673
O	2.878189	1.980792	0.700954
N	-3.182869	-1.724020	0.407383
N	-1.964313	-2.236081	0.342179
C	-1.121404	-1.219333	0.334270
C	0.326569	-1.422227	0.292713
C	-1.836252	-0.004900	0.388122
C	-3.154665	-0.378309	0.427864
C	1.133961	-0.579819	-0.470252
C	0.949318	-2.435627	1.006196
C	2.511351	-0.721159	-0.510195
C	2.316401	-2.623454	0.957256
C	3.095210	-1.769403	0.200012
C	-4.327402	-2.601121	0.414012
C	2.874518	1.325600	-1.616338
C	-4.885123	0.858686	-0.529415
C	2.553022	2.216385	-0.424251
C	1.515318	4.258306	0.160268
C	2.655128	5.190338	0.509551
H	0.650803	0.198452	-1.043869
H	2.772750	-3.422896	1.524232
H	-4.031077	-3.527366	0.896392
H	-4.665737	-2.816626	-0.598073
H	-5.141557	-2.151379	0.975706
H	3.688592	1.785353	-2.181823
H	2.017071	1.271453	-2.296775
H	-5.714692	1.483642	-0.202967
H	1.139553	3.751703	1.050945
H	0.690596	4.808325	-0.291261
H	2.296877	5.955704	1.198640
H	3.472076	4.662625	0.998284
H	3.041890	5.695385	-0.375277

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	1.703906
Cl2	C20	1.717191
F3	C17	1.333591
F4	C23	1.347597
F5	C23	1.338834
O6	C22	1.393739
O6	C18	1.348559
O7	C15	1.351579
O7	C23	1.366588
O8	C24	1.328530
O8	C25	1.432722
O9	C24	1.194707
N10	C15	1.346162
N10	C21	1.441980
N10	N11	1.323381
N11	C12	1.320733
C12	C13	1.462709
C12	C14	1.410232
C13	C17	1.387031
C13	C16	1.394148
C14	C15	1.370849
C16	C18	1.385199
C16	H27	1.080826
C17	C19	1.380793
C18	C20	1.394310
C19	C20	1.381798
C19	H28	1.081122
C21	H29	1.085555
C21	H31	1.086562
C21	H30	1.088682
C22	H32	1.092640
C22	H33	1.095966
C22	C24	1.522475
C23	H34	1.088725
C25	C26	1.513225
C25	H35	1.091399
C25	H36	1.089296
C26	H37	1.090400
C26	H38	1.088460
C26	H39	1.089760

Total SCF energy

	Value	Units
Total Energy	-2209.90216082	Eh
Nuclear Repulsion	2806.84155215	Eh
Electronic Energy	-5016.74371297	Eh
One Electron Energy	-8625.53120394	Eh
Two Electron Energy	3608.78749097	Eh
Potential Energy	-4413.69831694	Eh
Kinetic Energy	2203.79615613	Eh
Virial Ratio	2.00277068
Dispersion correction	-0.020760167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.01372	-5.91567	-1.90195
y	18.77922	-17.58157	1.19765
z	-0.71567	0.27419	-0.44149
μ [Debye]			5.82215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90216082	Eh
Final Single Point Energy	-2209.92292098
Nuclear Repulsion	2806.84155215	Eh
Dispersion correction	-0.020760167	Eh

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