pyraflufen-ethyl_CONF323_water

Title:	pyraflufen-ethyl_CONF323_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362587
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_CONF323_water
Cl	-2.342423	-2.325237	1.630151
Cl	4.730060	-1.739910	1.116473
F	0.071713	-3.258711	0.038261
F	-6.401275	-0.368411	0.953173
F	-4.997553	1.272165	1.078496
O	3.570918	0.856216	0.787511
O	-4.523202	-0.569845	-0.091543
O	2.547944	3.579257	-1.254375
O	3.359648	1.567060	-1.826116
N	-2.617552	0.408998	-1.054529
N	-1.295143	0.306379	-1.043611
C	-0.993573	-0.630509	-0.158182
C	0.404128	-0.930122	0.153997
C	-2.167670	-1.153835	0.406046
C	-3.184819	-0.455138	-0.198566
C	1.305992	0.120808	0.324454
C	0.888421	-2.222217	0.263898
C	2.643522	-0.108366	0.606757
C	2.207851	-2.487219	0.569114
C	3.078509	-1.428926	0.742053
C	-3.289994	1.312931	-1.962433
C	3.229015	2.186775	0.491099
C	-5.106227	-0.068447	1.058838
C	3.055712	2.390347	-0.999751
C	2.346104	3.964374	-2.630421
C	3.618640	4.456134	-3.275887
H	0.919293	1.127890	0.244611
H	2.552086	-3.509477	0.652050
H	-3.772264	0.767143	-2.770490
H	-2.542928	1.980203	-2.378751
H	-4.031464	1.904988	-1.433192
H	2.348835	2.530489	1.042150
H	4.070305	2.798049	0.825201
H	-4.690922	-0.477045	1.980783
H	1.605954	4.760162	-2.580637
H	1.907815	3.134320	-3.185228
H	4.371408	3.673263	-3.359635
H	3.388031	4.802284	-4.283747
H	4.045455	5.294662	-2.726151

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	1.703278
Cl2	C20	1.721779
F3	C17	1.338747
F4	C23	1.333526
F5	C23	1.345153
O6	C18	1.350242
O6	C22	1.405399
O7	C15	1.347546
O7	C23	1.383725
O8	C25	1.443107
O8	C24	1.317638
O9	C24	1.205428
N10	N11	1.326430
N10	C21	1.446915
N10	C15	1.342086
N11	C12	1.323891
C12	C13	1.463144
C12	C14	1.403826
C13	C16	1.395302
C13	C17	1.384243
C14	C15	1.374163
C16	C18	1.386074
C16	H27	1.081723
C17	C19	1.379956
C18	C20	1.396924
C19	C20	1.381281
C19	H28	1.081845
C21	H30	1.084749
C21	H31	1.086465
C21	H29	1.087853
C22	H32	1.093853
C22	C24	1.514632
C22	H33	1.092268
C23	H34	1.090602
C25	H35	1.087924
C25	C26	1.509239
C25	H36	1.090366
C26	H39	1.089729
C26	H37	1.089294
C26	H38	1.090313

Solvation input


CPCM Dielectric	-0.03909865Eh
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	-2209.92001984	Eh
Nuclear Repulsion	2730.66021506	Eh
Electronic Energy	-4940.58023489	Eh
One Electron Energy	-8473.39224680	Eh
Two Electron Energy	3532.81201191	Eh
Potential Energy	-4413.63012202	Eh
Kinetic Energy	2203.71010218	Eh
Virial Ratio	2.00281794
Dispersion correction	-0.019153046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.87323	-18.11098	-1.23775
y	34.78722	-32.06545	2.72177
z	-22.44208	22.39802	-0.04406
μ [Debye]			7.60079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92001984	Eh
Final Single Point Energy	-2209.93917288
CPCM Dielectric	-0.03909865	Eh
Nuclear Repulsion	2730.66021506	Eh
Dispersion correction	-0.019153046	Eh

Report data

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