pyraflufen-ethyl_CONF31_water

Title:	pyraflufen-ethyl_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362593
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_CONF31_water
Cl	-0.955936	0.919311	-1.597022
Cl	4.921081	-2.000403	0.535207
F	0.320879	-3.795918	-0.371550
F	-3.664233	2.049355	-0.217893
F	-5.019189	0.734521	0.819846
O	3.485505	0.431536	0.994060
O	-4.048839	0.013553	-1.059871
O	1.608648	3.327303	0.209181
O	2.810330	2.006028	-1.149097
N	-3.074988	-1.693034	0.262818
N	-1.879737	-2.146202	0.617128
C	-0.989712	-1.332175	0.074546
C	0.452748	-1.523657	0.224159
C	-1.640684	-0.320929	-0.649897
C	-2.978048	-0.587233	-0.496045
C	1.262318	-0.444606	0.576462
C	1.063694	-2.742631	-0.013170
C	2.640490	-0.569308	0.666634
C	2.430527	-2.907494	0.083351
C	3.212458	-1.819060	0.419938
C	-4.275826	-2.344446	0.739471
C	2.944834	1.707800	1.231303
C	-4.592768	1.095237	-0.405632
C	2.449696	2.347861	-0.050872
C	1.066577	4.097330	-0.884176
C	-0.190273	4.768500	-0.394288
H	0.773765	0.494246	0.798542
H	2.878486	-3.872297	-0.114465
H	-4.603066	-1.920010	1.685852
H	-4.057587	-3.397941	0.878568
H	-5.068961	-2.247025	0.004698
H	2.166253	1.695139	1.998483
H	3.764546	2.318190	1.616347
H	-5.419210	1.473195	-1.001726
H	0.853717	3.446836	-1.732492
H	1.815173	4.826843	-1.197084
H	-0.950708	4.037174	-0.117793
H	0.001534	5.416693	0.460505
H	-0.596650	5.385314	-1.195316

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	1.704148
Cl2	C20	1.722082
F3	C17	1.337768
F4	C23	1.344531
F5	C23	1.346754
O6	C18	1.350165
O6	C22	1.406222
O7	C23	1.376200
O7	C15	1.351087
O8	C24	1.316927
O8	C25	1.442987
O9	C24	1.205407
N10	N11	1.326470
N10	C21	1.446910
N10	C15	1.344644
N11	C12	1.322566
C12	C14	1.403995
C12	C13	1.462785
C13	C17	1.384008
C13	C16	1.394228
C14	C15	1.372272
C16	H27	1.081410
C16	C18	1.386737
C17	C19	1.380119
C18	C20	1.396383
C19	C20	1.381809
C19	H28	1.081963
C21	H30	1.084817
C21	H29	1.087598
C21	H31	1.085562
C22	C24	1.516184
C22	H33	1.092137
C22	H32	1.093121
C23	H34	1.086824
C25	H36	1.091099
C25	H35	1.089996
C25	C26	1.506696
C26	H37	1.090664
C26	H38	1.089778
C26	H39	1.089609

Solvation input


CPCM Dielectric	-0.04186315Eh
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	-2209.92132258	Eh
Nuclear Repulsion	2828.95984884	Eh
Electronic Energy	-5038.88117141	Eh
One Electron Energy	-8670.50281397	Eh
Two Electron Energy	3631.62164256	Eh
Potential Energy	-4413.62842908	Eh
Kinetic Energy	2203.70710650	Eh
Virial Ratio	2.00281989
Dispersion correction	-0.021123626	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.46132	2.38607	-3.07525
y	19.14935	-17.37869	1.77066
z	3.51022	-2.79789	0.71234
μ [Debye]			9.19969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92132258	Eh
Final Single Point Energy	-2209.9424462
CPCM Dielectric	-0.04186315	Eh
Nuclear Repulsion	2828.95984884	Eh
Dispersion correction	-0.021123626	Eh

Report data

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