pyraflufen-ethyl_CONF77_water

Title:	pyraflufen-ethyl_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362553
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_CONF77_water
Cl	-1.616888	0.578790	-1.872902
Cl	4.592531	-2.272309	-0.266100
F	-0.107712	-3.447549	1.033395
F	-5.595698	-1.372820	-0.398039
F	-4.616139	-0.508643	-2.107931
O	3.421143	0.271814	-0.824153
O	-4.369393	0.478247	-0.116151
O	2.373394	3.645582	-0.426259
O	3.072954	2.155809	1.102181
N	-3.086574	-0.818493	1.392305
N	-1.854629	-1.280208	1.542813
C	-1.167788	-0.892788	0.479648
C	0.245175	-1.232413	0.309220
C	-1.996994	-0.153191	-0.380928
C	-3.222086	-0.141476	0.238927
C	1.151100	-0.281544	-0.162582
C	0.729007	-2.499228	0.596573
C	2.491089	-0.584879	-0.352400
C	2.057300	-2.832182	0.428926
C	2.931616	-1.874336	-0.046911
C	-4.096022	-1.102229	2.387785
C	3.028322	1.559140	-1.226172
C	-5.228372	-0.200551	-0.950908
C	2.828351	2.471609	-0.034813
C	2.162299	4.676095	0.560728
C	3.444132	5.389220	0.920331
H	0.779558	0.712950	-0.365667
H	2.400956	-3.832435	0.657280
H	-4.501875	-2.102499	2.252767
H	-4.898428	-0.374613	2.319911
H	-3.642910	-1.028723	3.371603
H	3.849355	1.954325	-1.827856
H	2.139798	1.549262	-1.864856
H	-6.096508	0.428684	-1.128752
H	1.676986	4.252553	1.440501
H	1.460133	5.360007	0.088514
H	3.929766	5.803881	0.037157
H	3.208227	6.217096	1.589515
H	4.150248	4.738197	1.434242

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	1.704777
Cl2	C20	1.721936
F3	C17	1.337993
F4	C23	1.347148
F5	C23	1.344787
O6	C18	1.349620
O6	C22	1.404684
O7	C15	1.351462
O7	C23	1.376746
O8	C25	1.442450
O8	C24	1.318495
O9	C24	1.205121
N10	C15	1.344246
N10	N11	1.324206
N10	C21	1.445846
N11	C12	1.323694
C12	C13	1.463166
C12	C14	1.405410
C13	C16	1.395510
C13	C17	1.386177
C14	C15	1.373029
C16	C18	1.386944
C16	H27	1.080882
C17	C19	1.379611
C18	C20	1.396455
C19	C20	1.381419
C19	H28	1.082013
C21	H31	1.085639
C21	H29	1.087882
C21	H30	1.085305
C22	H33	1.094299
C22	H32	1.091920
C22	C24	1.513910
C23	H34	1.086842
C25	C26	1.510284
C25	H35	1.090375
C25	H36	1.088007
C26	H39	1.089282
C26	H38	1.090338
C26	H37	1.089853

Solvation input


CPCM Dielectric	-0.04172308Eh
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	-2209.92064121	Eh
Nuclear Repulsion	2753.65184121	Eh
Electronic Energy	-4963.57248242	Eh
One Electron Energy	-8520.04640905	Eh
Two Electron Energy	3556.47392663	Eh
Potential Energy	-4413.62141665	Eh
Kinetic Energy	2203.70077543	Eh
Virial Ratio	2.00282246
Dispersion correction	-0.019371818	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.09891	-12.56452	-2.46561
y	30.07624	-27.59657	2.47967
z	12.17893	-12.63508	-0.45616
μ [Debye]			8.96360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92064121	Eh
Final Single Point Energy	-2209.94001303
CPCM Dielectric	-0.04172308	Eh
Nuclear Repulsion	2753.65184121	Eh
Dispersion correction	-0.019371818	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License