pyraflufen-ethyl_CONF311_water

Title:	pyraflufen-ethyl_CONF311_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362592
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_CONF311_water
Cl	-2.117419	-0.794390	2.364627
Cl	4.800055	-1.689604	1.268709
F	-0.038850	-2.954285	1.738644
F	-6.119185	0.586953	0.759754
F	-4.663309	1.574036	-0.507021
O	3.766891	0.062062	-0.737653
O	-4.438705	-0.572618	0.052611
O	2.415766	3.005045	-2.202677
O	2.764312	2.499496	-0.042782
N	-2.646933	-0.862216	-1.440289
N	-1.339041	-1.086885	-1.440764
C	-0.958198	-1.109025	-0.173767
C	0.451652	-1.266571	0.182596
C	-2.064270	-0.906314	0.665630
C	-3.125447	-0.749707	-0.191701
C	1.422975	-0.506439	-0.467401
C	0.867428	-2.169478	1.144048
C	2.767527	-0.628989	-0.150939
C	2.194870	-2.311757	1.492174
C	3.137863	-1.536893	0.844490
C	-3.405489	-0.840740	-2.672965
C	3.454562	0.968533	-1.764470
C	-4.815791	0.683881	0.492858
C	2.837679	2.238129	-1.217236
C	1.855232	4.297558	-1.894173
C	2.926369	5.337594	-1.673824
H	1.087086	0.188752	-1.224358
H	2.487317	-3.026727	2.249483
H	-4.017935	0.054876	-2.730382
H	-4.040000	-1.720354	-2.754022
H	-2.698730	-0.834691	-3.495878
H	4.402517	1.226670	-2.242309
H	2.818836	0.525541	-2.537199
H	-4.269358	1.031547	1.371247
H	1.186353	4.217825	-1.036912
H	1.252835	4.543618	-2.766141
H	2.449414	6.308629	-1.538655
H	3.524306	5.135504	-0.785984
H	3.591369	5.411302	-2.534016

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	1.703509
Cl2	C20	1.722256
F3	C17	1.338210
F4	C23	1.333966
F5	C23	1.347362
O6	C18	1.349264
O6	C22	1.404846
O7	C23	1.383763
O7	C15	1.347477
O8	C25	1.442208
O8	C24	1.318053
O9	C24	1.205420
N10	N11	1.327049
N10	C21	1.447535
N10	C15	1.341867
N11	C12	1.323183
C12	C13	1.462700
C12	C14	1.403237
C13	C17	1.382932
C13	C16	1.394190
C14	C15	1.373186
C16	C18	1.386718
C16	H27	1.081247
C17	C19	1.379687
C18	C20	1.397253
C19	C20	1.381718
C19	H28	1.081769
C21	H31	1.084772
C21	H30	1.087610
C21	H29	1.086515
C22	H32	1.092512
C22	H33	1.094303
C22	C24	1.513897
C23	H34	1.091342
C25	H35	1.090254
C25	C26	1.509160
C25	H36	1.088005
C26	H38	1.089325
C26	H37	1.090259
C26	H39	1.089765

Solvation input


CPCM Dielectric	-0.03835379Eh
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	-2209.92048595	Eh
Nuclear Repulsion	2734.72336217	Eh
Electronic Energy	-4944.64384812	Eh
One Electron Energy	-8481.41002620	Eh
Two Electron Energy	3536.76617808	Eh
Potential Energy	-4413.63525287	Eh
Kinetic Energy	2203.71476692	Eh
Virial Ratio	2.00281603
Dispersion correction	-0.018980022	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.69297	-14.60936	-0.91639
y	25.92160	-24.43529	1.48632
z	-25.47825	23.11352	-2.36473
μ [Debye]			7.47169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92048595	Eh
Final Single Point Energy	-2209.93946597
CPCM Dielectric	-0.03835379	Eh
Nuclear Repulsion	2734.72336217	Eh
Dispersion correction	-0.018980022	Eh

Report data

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