pyraflufen-ethyl_CONF112_water

Title:	pyraflufen-ethyl_CONF112_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362642
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_CONF112_water
Cl	-2.167803	-0.954671	2.308448
Cl	4.743702	-1.669641	1.247215
F	-0.072394	-3.064827	1.571199
F	-4.716643	1.387908	-0.846855
F	-4.305802	1.209416	1.258228
O	3.696354	0.180620	-0.664126
O	-4.493387	-0.654062	0.033971
O	2.160174	3.098564	-1.983715
O	2.587168	2.542182	0.149500
N	-2.696689	-0.858093	-1.497530
N	-1.383983	-1.046136	-1.502683
C	-1.007017	-1.123718	-0.236762
C	0.402321	-1.279510	0.121654
C	-2.116625	-0.972405	0.607549
C	-3.178619	-0.794122	-0.243994
C	1.365247	-0.463746	-0.470292
C	0.824632	-2.227747	1.035772
C	2.707221	-0.571756	-0.138001
C	2.150432	-2.361767	1.393458
C	3.084323	-1.528207	0.807875
C	-3.418595	-0.709878	-2.741871
C	3.368567	1.137838	-1.639407
C	-4.958571	0.626219	0.237545
C	2.657929	2.330691	-1.034930
C	1.505213	4.329185	-1.612977
C	2.493811	5.440407	-1.355958
H	1.024443	0.263777	-1.194196
H	2.449517	-3.113797	2.111249
H	-3.375911	0.316508	-3.097199
H	-4.454170	-1.003871	-2.608342
H	-2.966240	-1.361946	-3.481081
H	4.316603	1.483062	-2.058212
H	2.788957	0.712659	-2.464140
H	-6.024792	0.573767	0.440927
H	0.856677	4.159137	-0.753233
H	0.873387	4.564704	-2.466719
H	3.130704	5.614151	-2.222993
H	1.943256	6.360475	-1.158611
H	3.125946	5.241025	-0.491543

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	1.701761
Cl2	C20	1.722371
F3	C17	1.338671
F4	C23	1.347079
F5	C23	1.344626
O6	C22	1.405306
O6	C18	1.349541
O7	C15	1.351109
O7	C23	1.377301
O8	C25	1.442515
O8	C24	1.318174
O9	C24	1.205243
N10	C15	1.344508
N10	C21	1.446202
N10	N11	1.326116
N11	C12	1.323132
C12	C13	1.462521
C12	C14	1.402493
C13	C17	1.383153
C13	C16	1.393950
C14	C15	1.372859
C16	C18	1.386715
C16	H27	1.081422
C17	C19	1.379727
C18	C20	1.397028
C19	C20	1.381985
C19	H28	1.081769
C21	H29	1.086990
C21	H30	1.084748
C21	H31	1.084550
C22	H32	1.092405
C22	C24	1.514364
C22	H33	1.094034
C23	H34	1.086712
C25	H36	1.087910
C25	C26	1.509370
C25	H35	1.090264
C26	H38	1.090221
C26	H39	1.089294
C26	H37	1.089757

Solvation input


CPCM Dielectric	-0.04112004Eh
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	-2209.92131768	Eh
Nuclear Repulsion	2768.79794148	Eh
Electronic Energy	-4978.71925916	Eh
One Electron Energy	-8550.57327949	Eh
Two Electron Energy	3571.85402033	Eh
Potential Energy	-4413.64669850	Eh
Kinetic Energy	2203.72538081	Eh
Virial Ratio	2.00281157
Dispersion correction	-0.019267490	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.48323	-10.70476	-2.22153
y	26.35787	-25.01157	1.34630
z	-24.89395	22.11230	-2.78165
μ [Debye]			9.67397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92131768	Eh
Final Single Point Energy	-2209.94058517
CPCM Dielectric	-0.04112004	Eh
Nuclear Repulsion	2768.79794148	Eh
Dispersion correction	-0.019267490	Eh

Report data

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