pyraflufen-ethyl_CONF24_water

Title:	pyraflufen-ethyl_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362611
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_CONF24_water
Cl	-1.287578	1.472469	0.793002
Cl	4.802702	-1.922374	0.255840
F	0.224202	-3.279350	1.799531
F	-5.282755	-0.061682	-1.375041
F	-3.949629	1.608140	-1.106738
O	3.335756	0.123690	-1.111364
O	-4.302160	0.230867	0.617209
O	1.815624	3.338535	-0.991698
O	2.663573	2.078371	0.659123
N	-3.186522	-1.824673	0.244954
N	-1.956381	-2.313615	0.172940
C	-1.131409	-1.289914	0.321662
C	0.321688	-1.455781	0.311518
C	-1.862829	-0.103152	0.488621
C	-3.177975	-0.492661	0.425199
C	1.120606	-0.584774	-0.427521
C	0.951313	-2.455564	1.035469
C	2.502648	-0.697389	-0.436410
C	2.320831	-2.619759	1.018899
C	3.090285	-1.741077	0.279740
C	-4.330142	-2.695817	0.086310
C	2.825955	1.330775	-1.620673
C	-4.863154	0.851491	-0.476622
C	2.427233	2.276755	-0.505940
C	1.421314	4.385079	-0.080169
C	2.571030	5.303590	0.258577
H	0.629850	0.179001	-1.015339
H	2.781760	-3.415200	1.589270
H	-5.188189	-2.281142	0.606168
H	-4.090185	-3.658619	0.526559
H	-4.573320	-2.833201	-0.965074
H	3.640483	1.788715	-2.185771
H	2.000689	1.179985	-2.322483
H	-5.697776	1.456600	-0.132141
H	0.979764	3.949694	0.816926
H	0.639153	4.923812	-0.610648
H	3.000561	5.751612	-0.637193
H	2.199675	6.111750	0.889239
H	3.361807	4.793646	0.807574

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	1.704741
Cl2	C20	1.722153
F3	C17	1.338322
F4	C23	1.348001
F5	C23	1.343165
O6	C22	1.405826
O6	C18	1.350482
O7	C15	1.350612
O7	C23	1.377082
O8	C24	1.318106
O8	C25	1.442782
O9	C24	1.205232
N10	C15	1.344179
N10	N11	1.325706
N10	C21	1.446349
N11	C12	1.323125
C12	C13	1.462568
C12	C14	1.404014
C13	C17	1.385676
C13	C16	1.393952
C14	C15	1.373080
C16	C18	1.386651
C16	H27	1.081538
C17	C19	1.379425
C18	C20	1.395519
C19	C20	1.382207
C19	H28	1.081899
C21	H31	1.087850
C21	H29	1.085565
C21	H30	1.085535
C22	H32	1.092017
C22	H33	1.093773
C22	C24	1.515416
C23	H34	1.086931
C25	C26	1.510052
C25	H35	1.090553
C25	H36	1.087850
C26	H38	1.090303
C26	H39	1.089389
C26	H37	1.089782

Solvation input


CPCM Dielectric	-0.04191524Eh
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	-2209.92101026	Eh
Nuclear Repulsion	2802.39814938	Eh
Electronic Energy	-5012.31915964	Eh
One Electron Energy	-8617.74459327	Eh
Two Electron Energy	3605.42543363	Eh
Potential Energy	-4413.62541771	Eh
Kinetic Energy	2203.70440745	Eh
Virial Ratio	2.00282098
Dispersion correction	-0.020591118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.55952	-6.29275	-2.73324
y	19.04769	-17.34298	1.70471
z	-3.62362	2.46587	-1.15774
μ [Debye]			8.70060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92101026	Eh
Final Single Point Energy	-2209.94160138
CPCM Dielectric	-0.04191524	Eh
Nuclear Repulsion	2802.39814938	Eh
Dispersion correction	-0.020591118	Eh

Report data

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