pyraflufen-ethyl_CONF352_water

Title:	pyraflufen-ethyl_CONF352_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362579
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_CONF352_water
Cl	-2.054023	0.102967	2.175718
Cl	4.675661	-1.741130	1.592274
F	-0.284401	-2.459978	1.914037
F	-6.312769	-0.499001	-0.066603
F	-5.367540	0.356676	1.667245
O	3.926839	-0.085006	-0.611814
O	-4.284110	0.282156	-0.261288
O	2.874555	2.913352	-2.200360
O	3.158124	2.467004	-0.023089
N	-2.541485	-0.538727	-1.582770
N	-1.261920	-0.888550	-1.504953
C	-0.915828	-0.763316	-0.234852
C	0.454134	-1.017711	0.211347
C	-2.003748	-0.302175	0.522115
C	-3.024947	-0.171460	-0.386825
C	1.527284	-0.422749	-0.450565
C	0.726147	-1.844037	1.287143
C	2.834744	-0.629585	-0.035368
C	2.013787	-2.078003	1.723411
C	3.060708	-1.467301	1.059926
C	-3.256078	-0.557547	-2.840681
C	3.757433	0.820982	-1.672335
C	-5.142090	-0.398176	0.578994
C	3.226323	2.153119	-1.184911
C	2.372140	4.238078	-1.925846
C	1.962163	4.852289	-3.238732
H	1.300478	0.218602	-1.291655
H	2.196321	-2.734425	2.563729
H	-2.589330	-0.963494	-3.594055
H	-3.552770	0.447120	-3.133822
H	-4.138042	-1.189801	-2.771102
H	4.751634	0.983479	-2.094630
H	3.132832	0.418539	-2.475260
H	-4.781242	-1.385549	0.872536
H	3.153624	4.825954	-1.441678
H	1.522887	4.167882	-1.244595
H	1.584556	5.857828	-3.055670
H	2.802210	4.932778	-3.928357
H	1.167703	4.281220	-3.718936

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	1.703253
Cl2	C20	1.722338
F3	C17	1.339249
F4	C23	1.340690
F5	C23	1.343473
O6	C18	1.349640
O6	C22	1.405068
O7	C15	1.344254
O7	C23	1.380237
O8	C25	1.443149
O8	C24	1.316371
O9	C24	1.205407
N10	C15	1.341233
N10	N11	1.328803
N10	C21	1.446837
N11	C12	1.322354
C12	C13	1.463081
C12	C14	1.403289
C13	C17	1.383525
C13	C16	1.394187
C14	C15	1.373356
C16	H27	1.081760
C16	C18	1.387307
C17	C19	1.379524
C18	C20	1.397318
C19	C20	1.381743
C19	H28	1.081824
C21	H29	1.084859
C21	H31	1.087404
C21	H30	1.087802
C22	H32	1.092325
C22	H33	1.093972
C22	C24	1.514678
C23	H34	1.091459
C25	H35	1.091208
C25	H36	1.090991
C25	C26	1.506322
C26	H38	1.089835
C26	H37	1.089590
C26	H39	1.089900

Solvation input


CPCM Dielectric	-0.04249562Eh
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	-2209.92144136	Eh
Nuclear Repulsion	2728.88570917	Eh
Electronic Energy	-4938.80715053	Eh
One Electron Energy	-8469.78232628	Eh
Two Electron Energy	3530.97517576	Eh
Potential Energy	-4413.62519408	Eh
Kinetic Energy	2203.70375271	Eh
Virial Ratio	2.00282147
Dispersion correction	-0.018692346	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.76000	-14.67340	-0.91340
y	23.14031	-22.67427	0.46604
z	-32.17350	29.16527	-3.00822
μ [Debye]			8.07832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92144136	Eh
Final Single Point Energy	-2209.94013371
CPCM Dielectric	-0.04249562	Eh
Nuclear Repulsion	2728.88570917	Eh
Dispersion correction	-0.018692346	Eh

Report data

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