pyraflufen-ethyl_CONF39_water

Title:	pyraflufen-ethyl_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362576
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_CONF39_water
Cl	-1.554846	0.477283	2.344085
Cl	4.814869	-1.754421	0.506243
F	0.245753	-3.806285	0.232218
F	-4.898813	0.827458	-0.856845
F	-4.011294	1.860906	0.807731
O	3.320769	0.682116	0.584820
O	-4.429146	-0.325362	1.001761
O	2.486502	2.145681	-1.446835
O	1.601505	3.731492	-0.131234
N	-3.119819	-1.688184	-0.418995
N	-1.854251	-2.024758	-0.624176
C	-1.132622	-1.337116	0.246083
C	0.324001	-1.452963	0.311416
C	-1.969080	-0.529282	1.033250
C	-3.234869	-0.779443	0.564383
C	1.112705	-0.305790	0.406420
C	0.965900	-2.680184	0.284924
C	2.495560	-0.379595	0.476453
C	2.340271	-2.789356	0.334757
C	3.098440	-1.638504	0.432022
C	-4.166095	-2.243130	-1.248950
C	2.777494	1.942194	0.893262
C	-4.867339	0.875313	0.488739
C	2.213817	2.702513	-0.287614
C	2.019552	2.793737	-2.649924
C	2.935824	3.912619	-3.083564
H	0.611454	0.652333	0.407945
H	2.809535	-3.763916	0.313870
H	-4.201853	-1.741322	-2.213619
H	-5.125983	-2.139977	-0.753225
H	-3.966497	-3.299652	-1.401317
H	2.014100	1.887404	1.675543
H	3.600669	2.538579	1.293886
H	-5.856842	1.077792	0.890455
H	0.996262	3.142719	-2.508937
H	2.003499	1.999135	-3.392833
H	3.955228	3.557951	-3.234072
H	2.577853	4.307539	-4.034683
H	2.953388	4.735457	-2.369983

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	1.703834
Cl2	C20	1.721939
F3	C17	1.337719
F4	C23	1.346803
F5	C23	1.343861
O6	C18	1.349053
O6	C22	1.406443
O7	C15	1.350476
O7	C23	1.377253
O8	C24	1.314615
O8	C25	1.444106
O9	C24	1.207551
N10	N11	1.325535
N10	C21	1.446196
N10	C15	1.343904
N11	C12	1.323235
C12	C14	1.404240
C12	C13	1.462682
C13	C17	1.385210
C13	C16	1.395380
C14	C15	1.372821
C16	C18	1.386593
C16	H27	1.081321
C17	C19	1.379600
C18	C20	1.396528
C19	H28	1.081856
C19	C20	1.381572
C21	H31	1.085953
C21	H29	1.087969
C21	H30	1.085251
C22	H32	1.094411
C22	H33	1.092608
C22	C24	1.513369
C23	H34	1.086964
C25	H35	1.090316
C25	H36	1.087917
C25	C26	1.509800
C26	H39	1.089297
C26	H37	1.089783
C26	H38	1.090290

Solvation input


CPCM Dielectric	-0.03870369Eh
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	-2209.91967137	Eh
Nuclear Repulsion	2782.20528550	Eh
Electronic Energy	-4992.12495687	Eh
One Electron Energy	-8576.68623883	Eh
Two Electron Energy	3584.56128196	Eh
Potential Energy	-4413.63011198	Eh
Kinetic Energy	2203.71044061	Eh
Virial Ratio	2.00281763
Dispersion correction	-0.019744610	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.05152	-8.04215	-1.99063
y	15.44672	-15.29422	0.15251
z	-19.25308	18.46137	-0.79171
μ [Debye]			5.45907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.91967137	Eh
Final Single Point Energy	-2209.93941598
CPCM Dielectric	-0.03870369	Eh
Nuclear Repulsion	2782.2052855	Eh
Dispersion correction	-0.019744610	Eh

Report data

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