pyraflufen-ethyl_CONF244_water

Title:	pyraflufen-ethyl_CONF244_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362609
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_CONF244_water
Cl	-1.171585	1.522468	-0.381120
Cl	4.861525	-2.086666	-0.054471
F	0.082665	-3.498873	-0.641007
F	-5.456115	1.830354	-0.565261
F	-5.524844	-0.267967	-1.072660
O	3.652699	0.294724	0.969074
O	-4.137978	0.483727	0.503065
O	2.584234	3.599759	0.196188
O	2.886836	1.829224	-1.147747
N	-3.045480	-1.558999	0.942264
N	-1.829567	-2.087627	0.932539
C	-1.008678	-1.149991	0.486026
C	0.427460	-1.384726	0.341166
C	-1.728977	0.025538	0.215989
C	-3.031041	-0.284870	0.520031
C	1.343585	-0.411992	0.740627
C	0.927044	-2.561156	-0.195832
C	2.710175	-0.601126	0.605417
C	2.281066	-2.796290	-0.312657
C	3.167096	-1.815169	0.090641
C	-4.184535	-2.311948	1.423171
C	3.281403	1.626984	1.218733
C	-4.701259	0.741762	-0.733205
C	2.887315	2.342113	-0.057234
C	2.256945	4.474943	-0.903112
C	0.822982	4.328506	-1.352556
H	0.962517	0.497490	1.183518
H	2.638386	-3.729090	-0.728362
H	-3.850244	-3.324198	1.623737
H	-4.970044	-2.343732	0.673067
H	-4.575927	-1.878183	2.340736
H	2.493218	1.719691	1.972245
H	4.166818	2.113217	1.632374
H	-3.973054	0.894185	-1.531349
H	2.952711	4.310285	-1.726508
H	2.434897	5.473479	-0.509362
H	0.634790	3.365864	-1.825778
H	0.129356	4.463029	-0.522630
H	0.609447	5.102603	-2.090080

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	1.705293
Cl2	C20	1.722167
F3	C17	1.338084
F4	C23	1.335307
F5	C23	1.346505
O6	C22	1.405385
O6	C18	1.350239
O7	C15	1.347716
O7	C23	1.382834
O8	C24	1.318239
O8	C25	1.442749
O9	C24	1.205103
N10	C15	1.342346
N10	N11	1.325891
N10	C21	1.447636
N11	C12	1.323780
C12	C13	1.462388
C12	C14	1.404856
C13	C16	1.394656
C13	C17	1.386340
C14	C15	1.372649
C16	C18	1.386226
C16	H27	1.080982
C17	C19	1.379243
C18	C20	1.395590
C19	C20	1.382135
C19	H28	1.081945
C21	H29	1.084725
C21	H31	1.087780
C21	H30	1.086596
C22	C24	1.514862
C22	H33	1.091550
C22	H32	1.094354
C23	H34	1.091123
C25	H36	1.088017
C25	C26	1.509865
C25	H35	1.090497
C26	H37	1.089052
C26	H39	1.090305
C26	H38	1.089950

Solvation input


CPCM Dielectric	-0.04034676Eh
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	-2209.91970249	Eh
Nuclear Repulsion	2779.68179540	Eh
Electronic Energy	-4989.60149790	Eh
One Electron Energy	-8571.28696531	Eh
Two Electron Energy	3581.68546741	Eh
Potential Energy	-4413.61876053	Eh
Kinetic Energy	2203.69905803	Eh
Virial Ratio	2.00282282
Dispersion correction	-0.020677187	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.86005	-6.05954	-1.19949
y	18.07790	-16.26689	1.81101
z	3.15208	-2.30981	0.84228
μ [Debye]			5.92188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.91970249	Eh
Final Single Point Energy	-2209.94037968
CPCM Dielectric	-0.04034676	Eh
Nuclear Repulsion	2779.6817954	Eh
Dispersion correction	-0.020677187	Eh

Report data

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