pyraflufen-ethyl_CONF291_water

Title:	pyraflufen-ethyl_CONF291_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362602
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_CONF291_water
Cl	-2.269264	-1.783294	2.146834
Cl	4.744690	-2.003945	0.814049
F	-0.150915	-2.998068	0.280645
F	-5.415051	-0.734147	-1.101496
F	-6.380888	-0.615361	0.830758
O	3.834271	0.707181	0.659052
O	-4.394174	0.211551	0.643001
O	2.610159	3.525461	-1.109778
O	3.324080	1.546646	-1.889660
N	-2.515840	0.897455	-0.595141
N	-1.210716	0.675705	-0.680928
C	-0.930382	-0.281129	0.190573
C	0.449262	-0.727898	0.374910
C	-2.094374	-0.670793	0.869233
C	-3.087478	0.110650	0.329941
C	1.467673	0.219415	0.463336
C	0.799157	-2.065402	0.420358
C	2.797084	-0.154269	0.584761
C	2.108954	-2.474487	0.567704
C	3.101228	-1.515781	0.648986
C	-3.151281	1.937423	-1.376093
C	3.580801	2.073365	0.441650
C	-5.210917	-0.824827	0.226622
C	3.159859	2.334100	-0.991841
C	2.128896	3.944748	-2.404260
C	3.231829	4.481282	-3.283423
H	1.177150	1.260959	0.446336
H	2.351646	-3.528274	0.598028
H	-3.450952	2.768221	-0.740842
H	-4.021037	1.549123	-1.898466
H	-2.431032	2.290229	-2.106456
H	2.852068	2.480973	1.148247
H	4.525206	2.591662	0.622761
H	-4.827091	-1.818352	0.460947
H	1.403441	4.723625	-2.178747
H	1.597443	3.120841	-2.881451
H	3.759747	5.304381	-2.802402
H	3.954910	3.714833	-3.558568
H	2.788250	4.863847	-4.202974

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	1.703088
Cl2	C20	1.722358
F3	C17	1.338664
F4	C23	1.346771
F5	C23	1.333300
O6	C18	1.350323
O6	C22	1.406403
O7	C15	1.347458
O7	C23	1.383662
O8	C24	1.317354
O8	C25	1.443295
O9	C24	1.205459
N10	N11	1.326605
N10	C15	1.342240
N10	C21	1.447482
N11	C12	1.324248
C12	C13	1.461848
C12	C14	1.402603
C13	C17	1.383260
C13	C16	1.393694
C14	C15	1.373952
C16	C18	1.386260
C16	H27	1.081437
C17	C19	1.380083
C18	C20	1.396547
C19	C20	1.382147
C19	H28	1.081798
C21	H31	1.084740
C21	H29	1.087921
C21	H30	1.086336
C22	C24	1.516599
C22	H32	1.093835
C22	H33	1.092398
C23	H34	1.090561
C25	H35	1.088021
C25	C26	1.509058
C25	H36	1.090402
C26	H37	1.089757
C26	H38	1.089034
C26	H39	1.090272

Solvation input


CPCM Dielectric	-0.03894630Eh
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	-2209.92014417	Eh
Nuclear Repulsion	2738.55330191	Eh
Electronic Energy	-4948.47344608	Eh
One Electron Energy	-8489.10110077	Eh
Two Electron Energy	3540.62765469	Eh
Potential Energy	-4413.63195592	Eh
Kinetic Energy	2203.71181175	Eh
Virial Ratio	2.00281722
Dispersion correction	-0.019418126	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.81061	-17.93343	-1.12282
y	36.59808	-34.11429	2.48379
z	-20.17763	19.98635	-0.19128
μ [Debye]			6.94546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92014417	Eh
Final Single Point Energy	-2209.93956229
CPCM Dielectric	-0.0389463	Eh
Nuclear Repulsion	2738.55330191	Eh
Dispersion correction	-0.019418126	Eh

Report data

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