pyraflufen-ethyl_CONF58_water

Title:	pyraflufen-ethyl_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362561
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_CONF58_water
Cl	-2.302901	-2.092199	2.029642
Cl	4.661497	-1.883978	0.355397
F	-0.234293	-2.931644	-0.023686
F	-5.005079	-1.952399	0.143169
F	-5.538570	-0.185049	-0.966542
O	3.693151	0.791945	0.631263
O	-4.519292	0.051792	1.010438
O	3.003429	2.196421	-1.489925
O	2.493085	4.027047	-0.299523
N	-2.715886	1.014376	-0.190286
N	-1.416504	0.834394	-0.379305
C	-1.077388	-0.250829	0.299776
C	0.320974	-0.677454	0.344136
C	-2.204038	-0.785528	0.942707
C	-3.234172	0.053491	0.593957
C	1.326024	0.277248	0.501873
C	0.701765	-1.997764	0.182407
C	2.666937	-0.073629	0.495777
C	2.025776	-2.386474	0.191098
C	3.002335	-1.421752	0.347368
C	-3.397745	2.112640	-0.839012
C	3.413601	2.154527	0.839642
C	-5.426489	-0.683630	0.280859
C	2.910659	2.896986	-0.381610
C	2.523151	2.779113	-2.720132
C	3.527529	3.719253	-3.341991
H	1.017617	1.303836	0.645237
H	2.289755	-3.427493	0.061026
H	-2.747872	2.982154	-0.816622
H	-4.312039	2.350536	-0.304666
H	-3.633858	1.867255	-1.872157
H	2.709449	2.314680	1.661562
H	4.357932	2.614802	1.137737
H	-6.384229	-0.646597	0.793320
H	1.566177	3.271388	-2.543726
H	2.345261	1.923246	-3.367674
H	4.481443	3.223191	-3.519495
H	3.141316	4.049627	-4.306638
H	3.701792	4.605788	-2.734181

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	1.702525
Cl2	C20	1.722363
F3	C17	1.338212
F4	C23	1.343994
F5	C23	1.348019
O6	C22	1.406485
O6	C18	1.349329
O7	C15	1.350923
O7	C23	1.377003
O8	C25	1.443470
O8	C24	1.314443
O9	C24	1.207536
N10	C15	1.344231
N10	N11	1.325336
N10	C21	1.446361
N11	C12	1.324334
C12	C14	1.403069
C12	C13	1.462666
C13	C16	1.395157
C13	C17	1.383610
C14	C15	1.373592
C16	C18	1.386073
C16	H27	1.081458
C17	C19	1.379919
C18	C20	1.397123
C19	C20	1.381585
C19	H28	1.081815
C21	H30	1.085382
C21	H29	1.085767
C21	H31	1.087820
C22	H32	1.094089
C22	C24	1.515141
C22	H33	1.092005
C23	H34	1.086855
C25	H35	1.090529
C25	C26	1.509751
C25	H36	1.087871
C26	H39	1.088919
C26	H38	1.090345
C26	H37	1.089742

Solvation input


CPCM Dielectric	-0.03733435Eh
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	-2209.92038915	Eh
Nuclear Repulsion	2767.78471924	Eh
Electronic Energy	-4977.70510839	Eh
One Electron Energy	-8548.00563959	Eh
Two Electron Energy	3570.30053121	Eh
Potential Energy	-4413.62728804	Eh
Kinetic Energy	2203.70689889	Eh
Virial Ratio	2.00281956
Dispersion correction	-0.019701233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.04769	-16.67164	-1.62395
y	34.99598	-33.70229	1.29369
z	-16.90805	16.40813	-0.49992
μ [Debye]			5.42825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92038915	Eh
Final Single Point Energy	-2209.94009038
CPCM Dielectric	-0.03733435	Eh
Nuclear Repulsion	2767.78471924	Eh
Dispersion correction	-0.019701233	Eh

Report data

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