pyraflufen-ethyl_CONF65_gas

Title:	pyraflufen-ethyl_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362788
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_CONF65_gas
Cl	-1.749175	0.180197	-2.498444
Cl	4.783328	-1.294061	-0.653106
F	0.368993	-3.467432	0.311823
F	-4.318654	1.626216	-1.159209
F	-5.269374	0.835544	0.605117
O	3.155260	1.022700	-1.016348
O	-4.538740	-0.587918	-0.952756
O	2.810058	2.136077	1.338890
O	1.581002	3.824231	0.525320
N	-3.095009	-1.483353	0.692219
N	-1.805067	-1.667804	0.927563
C	-1.155938	-1.125274	-0.085833
C	0.303802	-1.167759	-0.189265
C	-2.067573	-0.569657	-1.004386
C	-3.301323	-0.816773	-0.459728
C	1.021429	-0.019014	-0.524225
C	1.013319	-2.340979	0.005345
C	2.399962	-0.037269	-0.672471
C	2.386258	-2.390910	-0.134989
C	3.075358	-1.242954	-0.474189
C	-4.073152	-1.940775	1.647904
C	2.584426	2.296662	-1.007022
C	-5.101909	0.636041	-0.717212
C	2.250647	2.840836	0.374456
C	2.578282	2.552356	2.689633
C	3.273510	1.565462	3.595661
H	0.464330	0.897881	-0.660786
H	2.913223	-3.323202	0.013071
H	-3.682599	-2.834895	2.123470
H	-5.003777	-2.183816	1.142676
H	-4.265439	-1.185000	2.407588
H	3.329718	2.961764	-1.448876
H	1.690522	2.373214	-1.635386
H	-6.066933	0.660525	-1.220975
H	1.504410	2.581900	2.885975
H	2.965193	3.563795	2.832390
H	3.116336	1.851910	4.635277
H	2.881557	0.557740	3.461762
H	4.347260	1.542424	3.412741

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	1.701725
Cl2	C20	1.718076
F3	C17	1.333410
F4	C23	1.337646
F5	C23	1.347739
O6	C18	1.346202
O6	C22	1.396036
O7	C15	1.351537
O7	C23	1.367741
O8	C25	1.432311
O8	C24	1.318999
O9	C24	1.199271
N10	N11	1.324145
N10	C21	1.441989
N10	C15	1.346802
N11	C12	1.320106
C12	C14	1.408378
C12	C13	1.464016
C13	C16	1.395278
C13	C17	1.384822
C14	C15	1.371079
C16	C18	1.386601
C16	H27	1.081529
C17	C19	1.380995
C18	C20	1.396120
C19	H28	1.081102
C19	C20	1.381202
C21	H29	1.085424
C21	H31	1.088710
C21	H30	1.086456
C22	H32	1.092271
C22	C24	1.521846
C22	H33	1.095338
C23	H34	1.088875
C25	H35	1.092073
C25	H36	1.092286
C25	C26	1.509367
C26	H37	1.089751
C26	H39	1.089463
C26	H38	1.089523

Total SCF energy

	Value	Units
Total Energy	-2209.90337384	Eh
Nuclear Repulsion	2791.70980068	Eh
Electronic Energy	-5001.61317452	Eh
One Electron Energy	-8594.98447717	Eh
Two Electron Energy	3593.37130265	Eh
Potential Energy	-4413.70078250	Eh
Kinetic Energy	2203.79740865	Eh
Virial Ratio	2.00277066
Dispersion correction	-0.020008618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.77628	-10.02036	-1.24408
y	9.73788	-9.83846	-0.10058
z	21.97078	-21.36987	0.60091
μ [Debye]			3.52105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90337384	Eh
Final Single Point Energy	-2209.92338246
Nuclear Repulsion	2791.70980068	Eh
Dispersion correction	-0.020008618	Eh

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