pyraflufen-ethyl_CONF22_water

Title:	pyraflufen-ethyl_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362614
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_CONF22_water
Cl	-1.308374	1.632552	-0.211575
Cl	4.790270	-1.595097	0.597085
F	0.077814	-3.167651	1.281101
F	-4.132110	1.478003	1.240277
F	-5.256651	-0.357000	1.190953
O	3.518557	0.331824	-1.089860
O	-4.262339	0.345533	-0.685758
O	2.602341	2.359783	0.316035
O	1.785671	3.429275	-1.473172
N	-3.121163	-1.727831	-0.634695
N	-1.892736	-2.209695	-0.512133
C	-1.089385	-1.170549	-0.347793
C	0.352953	-1.319749	-0.156071
C	-1.837789	0.019643	-0.366057
C	-3.137126	-0.387363	-0.539739
C	1.240529	-0.435231	-0.770123
C	0.887740	-2.299846	0.665400
C	2.606737	-0.500412	-0.544299
C	2.243564	-2.403380	0.899211
C	3.097214	-1.498313	0.299142
C	-4.244932	-2.624925	-0.787934
C	3.069384	1.450679	-1.814527
C	-4.926983	0.725285	0.459548
C	2.398618	2.517824	-0.972065
C	2.024995	3.320393	1.224894
C	2.466622	2.956925	2.617325
H	0.833628	0.296256	-1.453972
H	2.623569	-3.173788	1.557049
H	-5.075594	-2.103494	-1.252309
H	-4.558678	-3.020676	0.175321
H	-3.947562	-3.446205	-1.432457
H	3.961579	1.898192	-2.257428
H	2.408601	1.179653	-2.642257
H	-5.816098	1.278343	0.167652
H	0.938074	3.286817	1.137451
H	2.359087	4.323068	0.956111
H	2.134823	1.957766	2.898252
H	3.549604	3.010558	2.723630
H	2.027970	3.663389	3.321416

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	1.704588
Cl2	C20	1.721794
F3	C17	1.337219
F4	C23	1.344599
F5	C23	1.347210
O6	C18	1.349692
O6	C22	1.406675
O7	C15	1.350764
O7	C23	1.377566
O8	C25	1.442957
O8	C24	1.313652
O9	C24	1.207292
N10	N11	1.325235
N10	C21	1.446069
N10	C15	1.343922
N11	C12	1.323709
C12	C14	1.406058
C12	C13	1.462654
C13	C17	1.386146
C13	C16	1.395429
C14	C15	1.372624
C16	C18	1.386279
C16	H27	1.080875
C17	C19	1.379727
C18	C20	1.395624
C19	C20	1.381285
C19	H28	1.081981
C21	H31	1.085514
C21	H29	1.085142
C21	H30	1.087619
C22	H32	1.091990
C22	H33	1.093264
C22	C24	1.516070
C23	H34	1.087015
C25	H35	1.090950
C25	C26	1.505326
C25	H36	1.090513
C26	H38	1.089508
C26	H39	1.089611
C26	H37	1.089646

Solvation input


CPCM Dielectric	-0.03867583Eh
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	-2209.92013253	Eh
Nuclear Repulsion	2833.70816927	Eh
Electronic Energy	-5043.62830180	Eh
One Electron Energy	-8679.83339995	Eh
Two Electron Energy	3636.20509815	Eh
Potential Energy	-4413.63250523	Eh
Kinetic Energy	2203.71237270	Eh
Virial Ratio	2.00281696
Dispersion correction	-0.021146840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.36336	-7.28017	-1.91680
y	10.50144	-10.24383	0.25761
z	-0.73685	0.59322	-0.14363
μ [Debye]			4.92946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92013253	Eh
Final Single Point Energy	-2209.94127937
CPCM Dielectric	-0.03867583	Eh
Nuclear Repulsion	2833.70816927	Eh
Dispersion correction	-0.021146840	Eh

Report data

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