pyraflufen-ethyl_CONF298_water

Title:	pyraflufen-ethyl_CONF298_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362601
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_CONF298_water
Cl	-1.984532	-1.087561	-1.873748
Cl	4.670983	-2.195892	-0.138238
F	-0.272166	-3.098792	-0.133922
F	-5.223355	-0.497040	-1.856095
F	-6.383249	-0.509697	-0.042000
O	3.832948	0.379236	0.752523
O	-4.361392	0.299965	0.021069
O	2.758364	3.747212	0.376074
O	3.044468	2.142690	-1.167271
N	-2.690470	0.316328	1.638396
N	-1.407557	0.015842	1.814095
C	-0.994038	-0.525045	0.681779
C	0.397415	-0.939211	0.492947
C	-2.039604	-0.559462	-0.254379
C	-3.110130	-0.005254	0.405927
C	1.440485	-0.047637	0.738152
C	0.714556	-2.217234	0.070789
C	2.763910	-0.418390	0.546217
C	2.018167	-2.623376	-0.124154
C	3.035292	-1.718229	0.111944
C	-3.478181	0.918419	2.691505
C	3.624133	1.717441	1.126502
C	-5.148140	-0.691238	-0.528504
C	3.106704	2.543688	-0.032612
C	2.261857	4.696315	-0.591368
C	3.378108	5.389915	-1.333672
H	1.178906	0.948023	1.070497
H	2.235877	-3.632204	-0.448454
H	-4.338250	0.297306	2.931079
H	-3.817158	1.911361	2.404252
H	-2.847586	1.001410	3.570331
H	2.971395	1.814300	1.998987
H	4.601703	2.108034	1.417085
H	-4.800327	-1.702650	-0.311705
H	1.691636	5.408979	0.000898
H	1.571765	4.200262	-1.274442
H	3.947203	4.705080	-1.961036
H	2.945018	6.151315	-1.982945
H	4.063089	5.888960	-0.648556

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	1.704194
Cl2	C20	1.722277
F3	C17	1.338907
F4	C23	1.343826
F5	C23	1.339827
O6	C18	1.349671
O6	C22	1.405082
O7	C15	1.344221
O7	C23	1.379669
O8	C24	1.317890
O8	C25	1.443350
O9	C24	1.205041
N10	N11	1.329296
N10	C15	1.341085
N10	C21	1.446389
N11	C12	1.321248
C12	C13	1.464012
C12	C14	1.403846
C13	C16	1.393924
C13	C17	1.382801
C14	C15	1.374473
C16	C18	1.387714
C16	H27	1.081765
C17	C19	1.379259
C18	C20	1.397076
C19	C20	1.381874
C19	H28	1.081805
C21	H31	1.084838
C21	H30	1.087821
C21	H29	1.087610
C22	H32	1.093928
C22	H33	1.092083
C22	C24	1.514583
C23	H34	1.091297
C25	H35	1.088035
C25	C26	1.509342
C25	H36	1.090360
C26	H39	1.089784
C26	H37	1.089245
C26	H38	1.090345

Solvation input


CPCM Dielectric	-0.04161315Eh
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	-2209.92031626	Eh
Nuclear Repulsion	2729.27800011	Eh
Electronic Energy	-4939.19831637	Eh
One Electron Energy	-8470.74465317	Eh
Two Electron Energy	3531.54633680	Eh
Potential Energy	-4413.62383841	Eh
Kinetic Energy	2203.70352215	Eh
Virial Ratio	2.00282107
Dispersion correction	-0.018887373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.24859	-17.23160	-0.98301
y	35.43015	-33.46281	1.96734
z	11.06461	-8.99633	2.06827
μ [Debye]			7.67375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92031626	Eh
Final Single Point Energy	-2209.93920363
CPCM Dielectric	-0.04161315	Eh
Nuclear Repulsion	2729.27800011	Eh
Dispersion correction	-0.018887373	Eh

Report data

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