pyraflufen-ethyl_CONF136_water

Title:	pyraflufen-ethyl_CONF136_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362635
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_CONF136_water
Cl	-2.105246	-1.653908	-1.831265
Cl	4.565225	-2.212769	0.558354
F	-0.373890	-3.061859	0.235594
F	-5.654427	-0.432033	1.109144
F	-5.036252	-1.856271	-0.381278
O	3.714421	0.496569	0.817798
O	-4.412158	0.281381	-0.607883
O	2.901714	3.786295	-0.257792
O	3.175609	1.902460	-1.447039
N	-2.771985	0.845123	1.006475
N	-1.512245	0.564327	1.311160
C	-1.100729	-0.341508	0.437368
C	0.283626	-0.815273	0.457027
C	-2.137292	-0.652140	-0.455616
C	-3.193457	0.125443	-0.047383
C	1.326964	0.096642	0.619614
C	0.606088	-2.156610	0.345505
C	2.650313	-0.316622	0.655297
C	1.911101	-2.603475	0.372935
C	2.927045	-1.679930	0.525753
C	-3.530188	1.784085	1.804717
C	3.507834	1.881158	0.934628
C	-5.412957	-0.577625	-0.207005
C	3.175710	2.506133	-0.403382
C	2.595627	4.572936	-1.428404
C	3.841155	4.999571	-2.166091
H	1.066505	1.142482	0.710172
H	2.127836	-3.660039	0.289377
H	-4.039046	1.282725	2.625233
H	-4.258734	2.296771	1.182883
H	-2.840524	2.518512	2.209532
H	2.749416	2.133815	1.682116
H	4.451926	2.301415	1.287779
H	-6.304147	-0.353903	-0.787456
H	2.063758	5.437704	-1.037306
H	1.911030	4.023066	-2.075058
H	4.521434	5.547578	-1.514387
H	4.376783	4.156041	-2.599626
H	3.554506	5.664559	-2.981227

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	1.702051
Cl2	C20	1.722967
F3	C17	1.338624
F4	C23	1.346014
F5	C23	1.344326
O6	C22	1.404783
O6	C18	1.349078
O7	C15	1.350448
O7	C23	1.378475
O8	C24	1.317226
O8	C25	1.443200
O9	C24	1.205670
N10	C15	1.343947
N10	N11	1.326131
N10	C21	1.446966
N11	C12	1.324158
C12	C13	1.463311
C12	C14	1.402988
C13	C16	1.395198
C13	C17	1.384053
C14	C15	1.373599
C16	C18	1.386836
C16	H27	1.081583
C17	C19	1.379674
C18	C20	1.397130
C19	C20	1.381460
C19	H28	1.081796
C21	H30	1.086418
C21	H31	1.085769
C21	H29	1.087908
C22	H33	1.092081
C22	H32	1.094428
C22	C24	1.513661
C23	H34	1.086828
C25	H35	1.087964
C25	C26	1.509152
C25	H36	1.090501
C26	H37	1.089867
C26	H38	1.089217
C26	H39	1.090332

Solvation input


CPCM Dielectric	-0.04149796Eh
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	-2209.92177577	Eh
Nuclear Repulsion	2744.11619400	Eh
Electronic Energy	-4954.03796977	Eh
One Electron Energy	-8501.31285443	Eh
Two Electron Energy	3547.27488467	Eh
Potential Energy	-4413.62689621	Eh
Kinetic Energy	2203.70512044	Eh
Virial Ratio	2.00282100
Dispersion correction	-0.019088458	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.77347	-17.65321	-1.87973
y	40.74601	-37.40073	3.34528
z	-0.10724	0.83692	0.72968
μ [Debye]			9.92824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92177577	Eh
Final Single Point Energy	-2209.94086423
CPCM Dielectric	-0.04149796	Eh
Nuclear Repulsion	2744.116194	Eh
Dispersion correction	-0.019088458	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License