pyraflufen-ethyl_CONF64_water

Title:	pyraflufen-ethyl_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362558
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_CONF64_water
Cl	-2.408860	-2.727898	-0.694733
Cl	4.690924	-1.757717	-0.676498
F	0.115104	-2.982785	0.981292
F	-4.953248	-0.968590	-1.623657
F	-5.149605	1.029709	-0.846301
O	3.418560	0.737645	-1.245487
O	-4.575098	-0.617327	0.553892
O	3.096939	2.387142	0.792621
O	2.023876	3.920747	-0.443570
N	-2.671011	0.714304	0.996651
N	-1.351304	0.668220	0.889231
C	-1.054154	-0.492021	0.324631
C	0.341475	-0.835452	0.049078
C	-2.229758	-1.209661	0.054387
C	-3.243438	-0.393799	0.494860
C	1.188272	0.119328	-0.514950
C	0.882938	-2.063919	0.384363
C	2.533084	-0.141105	-0.729895
C	2.209858	-2.367926	0.157999
C	3.028426	-1.404319	-0.398027
C	-3.319863	1.876300	1.562752
C	2.984770	2.042200	-1.542880
C	-5.334389	-0.269319	-0.540573
C	2.638460	2.887492	-0.333537
C	2.827726	3.091741	2.022829
C	3.795158	4.229602	2.245900
H	0.751427	1.069732	-0.790773
H	2.601997	-3.337799	0.433547
H	-3.499558	2.633376	0.802053
H	-2.672696	2.290093	2.329956
H	-4.262701	1.591393	2.020306
H	3.821173	2.527481	-2.050240
H	2.140013	2.053813	-2.237402
H	-6.377503	-0.463835	-0.305204
H	2.937447	2.333928	2.795585
H	1.792254	3.433323	2.033344
H	4.827691	3.881448	2.231880
H	3.683512	5.021076	1.506354
H	3.604912	4.663713	3.227706

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	1.702440
Cl2	C20	1.722305
F3	C17	1.337987
F4	C23	1.344366
F5	C23	1.347252
O6	C22	1.406585
O6	C18	1.349853
O7	C15	1.351580
O7	C23	1.376767
O8	C25	1.443034
O8	C24	1.314833
O9	C24	1.207243
N10	C15	1.344381
N10	N11	1.324873
N10	C21	1.446276
N11	C12	1.324096
C12	C14	1.403597
C12	C13	1.463439
C13	C16	1.395277
C13	C17	1.383737
C14	C15	1.373752
C16	C18	1.386559
C16	H27	1.081748
C17	C19	1.379992
C18	C20	1.396857
C19	H28	1.081829
C19	C20	1.381216
C21	H30	1.085657
C21	H31	1.086035
C21	H29	1.088172
C22	H33	1.093668
C22	C24	1.515572
C22	H32	1.092008
C23	H34	1.086886
C25	C26	1.510104
C25	H36	1.090409
C25	H35	1.087875
C26	H37	1.089739
C26	H39	1.090224
C26	H38	1.088956

Solvation input


CPCM Dielectric	-0.03718866Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2209.91989541	Eh
Nuclear Repulsion	2775.54147275	Eh
Electronic Energy	-4985.46136816	Eh
One Electron Energy	-8563.61206490	Eh
Two Electron Energy	3578.15069674	Eh
Potential Energy	-4413.62729473	Eh
Kinetic Energy	2203.70739933	Eh
Virial Ratio	2.00281911
Dispersion correction	-0.019837761	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.08430	-16.58265	-1.49835
y	34.87364	-33.70126	1.17238
z	14.56264	-13.45193	1.11071
μ [Debye]			5.59958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.91989541	Eh
Final Single Point Energy	-2209.93973317
CPCM Dielectric	-0.03718866	Eh
Nuclear Repulsion	2775.54147275	Eh
Dispersion correction	-0.019837761	Eh

Report data

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