pyraflufen-ethyl_CONF51_water

Title:	pyraflufen-ethyl_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362566
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_CONF51_water
Cl	-1.310066	0.196915	-2.226396
Cl	4.853398	-2.015774	0.211928
F	0.213650	-3.850751	0.717395
F	-3.745430	1.821773	-0.825408
F	-5.003008	0.925397	0.673615
O	3.444574	0.391798	-0.424898
O	-4.271164	-0.344082	-1.015236
O	1.742025	3.508134	-0.297142
O	2.514991	2.220888	1.373413
N	-3.128621	-1.600455	0.638183
N	-1.895965	-1.960366	0.966000
C	-1.085198	-1.398797	0.082297
C	0.366451	-1.569526	0.133803
C	-1.833465	-0.649076	-0.842041
C	-3.136726	-0.797422	-0.439233
C	1.200709	-0.487338	-0.151476
C	0.967127	-2.777964	0.450878
C	2.581812	-0.605134	-0.137142
C	2.338517	-2.927884	0.484748
C	3.140089	-1.843018	0.186644
C	-4.254726	-2.032525	1.437113
C	2.937263	1.608258	-0.912850
C	-4.712196	0.906374	-0.641712
C	2.374599	2.464375	0.201267
C	1.200039	4.493585	0.605962
C	2.253777	5.465814	1.079718
H	0.735382	0.462045	-0.374822
H	2.773185	-3.888019	0.729648
H	-4.051829	-3.035378	1.800314
H	-5.153142	-2.059724	0.827683
H	-4.410318	-1.368637	2.284849
H	3.784954	2.138859	-1.352765
H	2.200339	1.466544	-1.709337
H	-5.592232	1.147921	-1.232100
H	0.702252	3.998773	1.440496
H	0.439393	5.004716	0.019505
H	3.018890	4.983860	1.687132
H	2.737126	5.967500	0.241671
H	1.776453	6.229443	1.694257

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	1.704725
Cl2	C20	1.722182
F3	C17	1.337771
F4	C23	1.344000
F5	C23	1.347226
O6	C22	1.405431
O6	C18	1.349457
O7	C15	1.350647
O7	C23	1.377559
O8	C25	1.442380
O8	C24	1.318330
O9	C24	1.205372
N10	C15	1.343783
N10	N11	1.325308
N10	C21	1.446750
N11	C12	1.324248
C12	C13	1.462561
C12	C14	1.405840
C13	C16	1.395887
C13	C17	1.386243
C14	C15	1.372133
C16	H27	1.080621
C16	C18	1.386191
C17	C19	1.379976
C18	C20	1.396018
C19	C20	1.381419
C19	H28	1.082022
C21	H30	1.085954
C21	H29	1.085724
C21	H31	1.087940
C22	H32	1.092540
C22	C24	1.513534
C22	H33	1.094318
C23	H34	1.086907
C25	C26	1.509979
C25	H36	1.088012
C25	H35	1.090448
C26	H39	1.090241
C26	H37	1.089325
C26	H38	1.089788

Solvation input


CPCM Dielectric	-0.04117557Eh
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	-2209.92063282	Eh
Nuclear Repulsion	2778.02989040	Eh
Electronic Energy	-4987.95052322	Eh
One Electron Energy	-8568.64756309	Eh
Two Electron Energy	3580.69703987	Eh
Potential Energy	-4413.62173563	Eh
Kinetic Energy	2203.70110281	Eh
Virial Ratio	2.00282231
Dispersion correction	-0.019577712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.21550	-4.95940	-2.74390
y	23.66304	-21.88149	1.78156
z	8.18551	-9.35101	-1.16550
μ [Debye]			8.82752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92063282	Eh
Final Single Point Energy	-2209.94021053
CPCM Dielectric	-0.04117557	Eh
Nuclear Repulsion	2778.0298904	Eh
Dispersion correction	-0.019577712	Eh

Report data

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