pyraflufen-ethyl_CONF392_water

Title:	pyraflufen-ethyl_CONF392_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362575
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_CONF392_water
Cl	-2.537401	-2.571443	-1.259470
Cl	4.435339	-1.691574	-0.385344
F	-0.178142	-3.456144	0.515853
F	-4.956287	-0.518552	-1.712771
F	-5.407799	0.988986	-0.245899
O	3.121079	0.832851	-0.119559
O	-4.901098	-1.075954	0.450063
O	3.446906	4.323518	-0.003889
O	4.984372	2.692267	-0.125710
N	-3.099643	-0.038494	1.577886
N	-1.774207	-0.047576	1.602572
C	-1.383140	-0.903321	0.671826
C	0.039793	-1.116604	0.406637
C	-2.498338	-1.456269	0.025302
C	-3.579269	-0.865653	0.633402
C	0.886353	-0.017402	0.260473
C	0.595058	-2.380686	0.321595
C	2.243710	-0.176395	0.025476
C	1.938590	-2.576745	0.072435
C	2.755422	-1.473291	-0.076469
C	-3.843590	0.820424	2.472711
C	2.646510	2.150135	0.018605
C	-5.533856	-0.325231	-0.515048
C	3.841772	3.065547	-0.052064
C	4.440062	5.367476	-0.048074
C	4.883597	5.667381	-1.459839
H	0.448992	0.969509	0.322156
H	2.341158	-3.579020	0.011362
H	-3.309125	0.879307	3.415682
H	-4.828023	0.401486	2.657859
H	-3.947206	1.820474	2.057172
H	1.934050	2.410683	-0.771505
H	2.146667	2.304625	0.982306
H	-6.581410	-0.613557	-0.538370
H	5.283578	5.106222	0.591634
H	3.942947	6.230129	0.390652
H	5.411690	4.830520	-1.915257
H	4.038912	5.934666	-2.094480
H	5.565955	6.517480	-1.439278

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	1.701699
Cl2	C20	1.721968
F3	C17	1.338725
F4	C23	1.343689
F5	C23	1.347404
O6	C18	1.345135
O6	C22	1.406962
O7	C15	1.350952
O7	C23	1.376738
O8	C24	1.319368
O8	C25	1.441582
O9	C24	1.204283
N10	N11	1.325697
N10	C21	1.446343
N10	C15	1.343980
N11	C12	1.323450
C12	C13	1.463063
C12	C14	1.402644
C13	C16	1.395089
C13	C17	1.383277
C14	C15	1.373690
C16	C18	1.386694
C16	H27	1.081241
C17	C19	1.380434
C18	C20	1.397920
C19	H28	1.081825
C19	C20	1.380941
C21	H29	1.085502
C21	H31	1.087892
C21	H30	1.085770
C22	H33	1.096554
C22	H32	1.095335
C22	C24	1.507191
C23	H34	1.086759
C25	H35	1.090412
C25	H36	1.088014
C25	C26	1.509883
C26	H37	1.089323
C26	H38	1.089818
C26	H39	1.090277

Solvation input


CPCM Dielectric	-0.04339646Eh
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	-2209.92127351	Eh
Nuclear Repulsion	2677.39056231	Eh
Electronic Energy	-4887.31183583	Eh
One Electron Energy	-8367.30038356	Eh
Two Electron Energy	3479.98854773	Eh
Potential Energy	-4413.64417473	Eh
Kinetic Energy	2203.72290121	Eh
Virial Ratio	2.00281268
Dispersion correction	-0.018114138	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.85562	-21.82387	-2.96825
y	39.71113	-37.22613	2.48500
z	7.02693	-6.20937	0.81756
μ [Debye]			10.05670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92127351	Eh
Final Single Point Energy	-2209.93938765
CPCM Dielectric	-0.04339646	Eh
Nuclear Repulsion	2677.39056231	Eh
Dispersion correction	-0.018114138	Eh

Report data

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