pyraflufen-ethyl_CONF80_water

Title:	pyraflufen-ethyl_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362552
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_water
Cl	-2.291539	-2.250521	1.811358
Cl	4.700003	-1.749069	0.225432
F	-0.178763	-2.829165	-0.251173
F	-4.996061	-2.013610	-0.008240
F	-5.338005	-0.198559	-1.113154
O	3.691174	0.873743	0.762516
O	-4.531073	-0.053907	0.967027
O	3.167720	2.460293	-1.293641
O	2.245920	4.035639	0.002327
N	-2.718553	1.078601	-0.051378
N	-1.412909	0.945561	-0.232029
C	-1.064255	-0.205033	0.324058
C	0.340627	-0.612327	0.331976
C	-2.192302	-0.829965	0.878938
C	-3.232636	0.023223	0.602819
C	1.332414	0.337805	0.580559
C	0.742080	-1.904387	0.043432
C	2.678614	0.009611	0.539618
C	2.072127	-2.271829	0.013171
C	3.034376	-1.312713	0.261689
C	-3.415044	2.229065	-0.583447
C	3.379844	2.216071	1.046375
C	-5.382511	-0.732727	0.122315
C	2.854530	3.002220	-0.138087
C	2.717031	3.117838	-2.497337
C	3.258046	2.345923	-3.671677
H	1.009158	1.341029	0.822477
H	2.350705	-3.291122	-0.218670
H	-4.350357	2.374639	-0.052379
H	-3.616521	2.104760	-1.645279
H	-2.793568	3.107401	-0.436985
H	2.679476	2.315294	1.879527
H	4.316318	2.683279	1.358692
H	-6.387542	-0.673073	0.531699
H	3.077177	4.147199	-2.506683
H	1.625940	3.135428	-2.504765
H	2.916310	1.311177	-3.666857
H	2.903811	2.809164	-4.592042
H	4.347371	2.355799	-3.692228

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	1.702126
Cl2	C20	1.722218
F3	C17	1.337893
F4	C23	1.344265
F5	C23	1.346737
O6	C22	1.406893
O6	C18	1.349698
O7	C15	1.350754
O7	C23	1.378144
O8	C25	1.443735
O8	C24	1.314183
O9	C24	1.207509
N10	C15	1.343904
N10	N11	1.324779
N10	C21	1.446293
N11	C12	1.324635
C12	C14	1.403895
C12	C13	1.462752
C13	C16	1.395774
C13	C17	1.383416
C14	C15	1.373487
C16	C18	1.386233
C16	H27	1.081424
C17	C19	1.380201
C18	C20	1.397266
C19	C20	1.381155
C19	H28	1.081811
C21	H29	1.085373
C21	H31	1.085890
C21	H30	1.087903
C22	H32	1.092933
C22	H33	1.092158
C22	C24	1.515564
C23	H34	1.086849
C25	C26	1.505863
C25	H35	1.090585
C25	H36	1.091258
C26	H39	1.089564
C26	H38	1.089562
C26	H37	1.089727

Solvation input


CPCM Dielectric	-0.03776887Eh
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	-2209.92109481	Eh
Nuclear Repulsion	2776.22577270	Eh
Electronic Energy	-4986.14686750	Eh
One Electron Energy	-8564.99187604	Eh
Two Electron Energy	3578.84500853	Eh
Potential Energy	-4413.63249221	Eh
Kinetic Energy	2203.71139741	Eh
Virial Ratio	2.00281784
Dispersion correction	-0.019613801	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.21937	-15.71459	-1.49521
y	32.46658	-31.10188	1.36470
z	-15.41137	14.94278	-0.46860
μ [Debye]			5.28160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92109481	Eh
Final Single Point Energy	-2209.94070861
CPCM Dielectric	-0.03776887	Eh
Nuclear Repulsion	2776.2257727	Eh
Dispersion correction	-0.019613801	Eh

Report data

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