pyraflufen-ethyl_CONF38_water

Title:	pyraflufen-ethyl_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362577
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_CONF38_water
Cl	-2.405775	-2.317455	1.475780
Cl	4.788253	-1.782984	1.180408
F	0.137389	-3.283330	0.030839
F	-4.950900	1.521780	0.283248
F	-4.633218	0.014613	1.784987
O	3.629136	0.821470	0.874690
O	-4.424784	-0.551605	-0.370635
O	2.313037	3.607212	-0.893587
O	3.213552	1.707047	-1.679132
N	-2.434690	0.408800	-1.234039
N	-1.121286	0.291466	-1.110257
C	-0.901988	-0.643304	-0.198586
C	0.472226	-0.960119	0.190022
C	-2.122809	-1.139255	0.280598
C	-3.079845	-0.428532	-0.402823
C	1.367240	0.087000	0.405560
C	0.952925	-2.253722	0.288299
C	2.703540	-0.144437	0.690180
C	2.268739	-2.522886	0.605876
C	3.137872	-1.466685	0.804050
C	-2.991525	1.381189	-2.149699
C	3.243521	2.160337	0.682808
C	-5.114915	0.210416	0.545609
C	2.925400	2.446428	-0.772013
C	1.871461	4.029377	-2.200978
C	0.553117	3.392101	-2.575448
H	0.974124	1.092726	0.347089
H	2.614806	-3.545554	0.674425
H	-3.084526	2.355244	-1.674731
H	-3.965954	1.051624	-2.497014
H	-2.327622	1.463716	-3.004815
H	2.408058	2.448244	1.327291
H	4.100287	2.769995	0.977477
H	-6.165466	-0.062074	0.490442
H	2.643502	3.822989	-2.942308
H	1.768346	5.108980	-2.116202
H	0.634541	2.312714	-2.692626
H	-0.218724	3.606182	-1.836196
H	0.223637	3.805134	-3.529130

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	1.701965
Cl2	C20	1.722048
F3	C17	1.338461
F4	C23	1.347371
F5	C23	1.344034
O6	C18	1.350462
O6	C22	1.406443
O7	C23	1.377120
O7	C15	1.350942
O8	C24	1.318024
O8	C25	1.443081
O9	C24	1.205231
N10	N11	1.324432
N10	C21	1.447079
N10	C15	1.344719
N11	C12	1.324021
C12	C13	1.462823
C12	C14	1.402137
C13	C16	1.394261
C13	C17	1.383524
C14	C15	1.374085
C16	H27	1.081408
C16	C18	1.385738
C17	C19	1.380098
C18	C20	1.396406
C19	H28	1.081809
C19	C20	1.382109
C21	H31	1.085726
C21	H30	1.085704
C21	H29	1.087670
C22	H33	1.092044
C22	H32	1.093731
C22	C24	1.516428
C23	H34	1.086716
C25	C26	1.511416
C25	H35	1.090052
C25	H36	1.087825
C26	H37	1.088778
C26	H38	1.089983
C26	H39	1.090258

Solvation input


CPCM Dielectric	-0.04108518Eh
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	-2209.92064984	Eh
Nuclear Repulsion	2800.48812371	Eh
Electronic Energy	-5010.40877356	Eh
One Electron Energy	-8613.83081282	Eh
Two Electron Energy	3603.42203927	Eh
Potential Energy	-4413.63477049	Eh
Kinetic Energy	2203.71412065	Eh
Virial Ratio	2.00281639
Dispersion correction	-0.021197740	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.33422	-7.89415	-2.55993
y	31.86886	-29.15375	2.71511
z	-21.10646	20.49036	-0.61610
μ [Debye]			9.61345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92064984	Eh
Final Single Point Energy	-2209.94184758
CPCM Dielectric	-0.04108518	Eh
Nuclear Repulsion	2800.48812371	Eh
Dispersion correction	-0.021197740	Eh

Report data

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