pyraflufen-ethyl_CONF36_water

Title:	pyraflufen-ethyl_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362578
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_CONF36_water
Cl	-1.226150	1.591212	0.536731
Cl	4.821489	-1.899783	0.188718
F	0.265847	-3.171531	1.858696
F	-5.158188	-0.092181	-1.434932
F	-3.941042	1.670691	-1.235567
O	3.335292	0.071152	-1.274346
O	-4.257462	0.376213	0.559898
O	2.318206	3.449842	-0.824831
O	3.118384	1.962580	0.650598
N	-3.170234	-1.718693	0.381476
N	-1.947622	-2.227878	0.328651
C	-1.107413	-1.205687	0.349540
C	0.343361	-1.389965	0.315326
C	-1.823460	0.001039	0.412357
C	-3.143886	-0.375824	0.422918
C	1.137020	-0.558545	-0.474194
C	0.980997	-2.373073	1.057407
C	2.516177	-0.693124	-0.517209
C	2.348558	-2.548716	1.021592
C	3.111138	-1.706505	0.234110
C	-4.322839	-2.591672	0.353975
C	2.899234	1.350373	-1.661870
C	-4.823980	0.895929	-0.582573
C	2.785123	2.271420	-0.465343
C	2.212254	4.488025	0.171858
C	0.958794	4.357100	1.003377
H	0.648912	0.192214	-1.079678
H	2.813152	-3.323913	1.616317
H	-4.537399	-2.918698	-0.660050
H	-5.187006	-2.075854	0.757785
H	-4.116277	-3.457592	0.974774
H	3.667758	1.742835	-2.330752
H	1.966563	1.333407	-2.231869
H	-5.702246	1.468530	-0.295100
H	2.195797	5.411254	-0.402881
H	3.107105	4.496611	0.794349
H	0.958598	3.456754	1.615932
H	0.897181	5.212487	1.676767
H	0.066111	4.366520	0.378766

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	1.703202
Cl2	C20	1.721835
F3	C17	1.338297
F4	C23	1.347061
F5	C23	1.343963
O6	C22	1.405962
O6	C18	1.352155
O7	C15	1.350694
O7	C23	1.377057
O8	C25	1.443066
O8	C24	1.317544
O9	C24	1.204894
N10	C15	1.343767
N10	C21	1.446149
N10	N11	1.325458
N11	C12	1.323353
C12	C13	1.462831
C12	C14	1.404584
C13	C17	1.386999
C13	C16	1.394452
C14	C15	1.373194
C16	C18	1.386375
C16	H27	1.080971
C17	C19	1.379259
C18	C20	1.394776
C19	H28	1.081885
C19	C20	1.382380
C21	H30	1.084396
C21	H31	1.085300
C21	H29	1.086843
C22	C24	1.514274
C22	H32	1.091814
C22	H33	1.093189
C23	H34	1.087136
C25	H36	1.090104
C25	C26	1.509877
C25	H35	1.087634
C26	H38	1.090384
C26	H37	1.088966
C26	H39	1.089546

Solvation input


CPCM Dielectric	-0.04198689Eh
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	-2209.92035518	Eh
Nuclear Repulsion	2814.34843259	Eh
Electronic Energy	-5024.26878777	Eh
One Electron Energy	-8641.67765338	Eh
Two Electron Energy	3617.40886560	Eh
Potential Energy	-4413.63889170	Eh
Kinetic Energy	2203.71853653	Eh
Virial Ratio	2.00281425
Dispersion correction	-0.020975576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.27861	-3.11106	-2.83245
y	16.67308	-14.87741	1.79567
z	0.09597	-1.00875	-0.91278
μ [Debye]			8.83449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92035518	Eh
Final Single Point Energy	-2209.94133075
CPCM Dielectric	-0.04198689	Eh
Nuclear Repulsion	2814.34843259	Eh
Dispersion correction	-0.020975576	Eh

Report data

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