pyraflufen-ethyl_CONF107_water

Title:	pyraflufen-ethyl_CONF107_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362646
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_CONF107_water
Cl	-2.376087	-2.898686	0.008049
Cl	4.714804	-1.993410	0.079938
F	0.062804	-2.748690	1.808508
F	-4.735253	-1.460284	-1.582156
F	-4.917087	0.676926	-1.437323
O	3.511342	0.325572	-1.090071
O	-4.571461	-0.503476	0.432901
O	2.253314	3.648986	-0.991307
O	3.097758	2.382691	0.657624
N	-2.667966	0.874034	0.684061
N	-1.345954	0.790706	0.703983
C	-1.041186	-0.480729	0.493593
C	0.360488	-0.887365	0.398119
C	-2.212742	-1.236384	0.332839
C	-3.232682	-0.323176	0.451915
C	1.246304	-0.095598	-0.332630
C	0.866922	-2.005043	1.038354
C	2.594124	-0.405465	-0.421223
C	2.195797	-2.364504	0.941240
C	3.051834	-1.564818	0.208442
C	-3.324409	2.151172	0.859099
C	3.129753	1.575809	-1.608096
C	-5.195883	-0.473418	-0.794751
C	2.829314	2.569000	-0.502696
C	1.912668	4.723077	-0.089442
C	3.101265	5.590518	0.247620
H	0.839169	0.768878	-0.839603
H	2.559936	-3.247741	1.448872
H	-2.738662	2.745742	1.553204
H	-4.315540	2.005223	1.277441
H	-3.403865	2.681437	-0.087358
H	3.986405	1.942587	-2.177492
H	2.291000	1.502533	-2.306553
H	-6.266090	-0.575006	-0.634567
H	1.444464	4.315306	0.807124
H	1.160136	5.294927	-0.628064
H	2.760095	6.424806	0.861172
H	3.861678	5.054057	0.813079
H	3.559581	6.004913	-0.650171

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	1.701593
Cl2	C20	1.722113
F3	C17	1.338938
F4	C23	1.343909
F5	C23	1.346817
O6	C22	1.406077
O6	C18	1.350208
O7	C23	1.377656
O7	C15	1.350999
O8	C24	1.317910
O8	C25	1.443285
O9	C24	1.205452
N10	N11	1.324785
N10	C21	1.446595
N10	C15	1.343915
N11	C12	1.324271
C12	C13	1.462586
C12	C14	1.403353
C13	C17	1.384045
C13	C16	1.394833
C14	C15	1.374193
C16	C18	1.385816
C16	H27	1.081711
C17	C19	1.380055
C18	C20	1.396451
C19	C20	1.381771
C19	H28	1.081848
C21	H29	1.085539
C21	H30	1.085657
C21	H31	1.087784
C22	H32	1.092058
C22	H33	1.093946
C22	C24	1.516114
C23	H34	1.086886
C25	H36	1.087856
C25	C26	1.509579
C25	H35	1.090561
C26	H38	1.088927
C26	H37	1.090358
C26	H39	1.089865

Solvation input


CPCM Dielectric	-0.04162157Eh
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	-2209.92076186	Eh
Nuclear Repulsion	2763.80854488	Eh
Electronic Energy	-4973.72930674	Eh
One Electron Energy	-8540.67487550	Eh
Two Electron Energy	3566.94556876	Eh
Potential Energy	-4413.63357623	Eh
Kinetic Energy	2203.71281437	Eh
Virial Ratio	2.00281704
Dispersion correction	-0.019467887	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.26320	-13.73271	-2.46951
y	42.80902	-40.02493	2.78409
z	0.50471	-1.53298	-1.02827
μ [Debye]			9.81376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92076186	Eh
Final Single Point Energy	-2209.94022975
CPCM Dielectric	-0.04162157	Eh
Nuclear Repulsion	2763.80854488	Eh
Dispersion correction	-0.019467887	Eh

Report data

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