pyraflufen-ethyl_CONF42_water

Title:	pyraflufen-ethyl_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362570
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_CONF42_water
Cl	-1.243845	0.060711	-2.323548
Cl	4.874040	-1.899436	0.395031
F	0.283093	-3.912247	0.620523
F	-3.720205	1.689324	-1.017764
F	-4.959230	0.815054	0.508308
O	3.405544	0.475294	-0.248455
O	-4.239951	-0.481034	-1.166857
O	1.552907	3.506772	-0.341344
O	2.283983	2.318729	1.419498
N	-3.121957	-1.710102	0.522618
N	-1.893218	-2.047321	0.888132
C	-1.069081	-1.487241	0.016832
C	0.384334	-1.613259	0.117746
C	-1.802216	-0.765924	-0.940252
C	-3.113197	-0.924290	-0.567848
C	1.188287	-0.494319	-0.101741
C	1.012938	-2.808547	0.425115
C	2.570839	-0.562842	-0.028220
C	2.385754	-2.910563	0.520455
C	3.158849	-1.788346	0.290506
C	-4.260475	-2.147715	1.300392
C	2.883078	1.652771	-0.811686
C	-4.682195	0.774204	-0.809654
C	2.209577	2.517305	0.233132
C	0.832301	4.441148	0.488315
C	1.726986	5.523863	1.041129
H	0.695468	0.442358	-0.320110
H	2.844647	-3.861302	0.757755
H	-4.101341	-3.179684	1.598275
H	-5.161719	-2.096552	0.697968
H	-4.382606	-1.531713	2.188494
H	3.734137	2.204581	-1.217794
H	2.204175	1.450327	-1.645626
H	-5.568832	1.003281	-1.395011
H	0.313080	3.904270	1.282830
H	0.080640	4.863764	-0.175339
H	1.109888	6.244170	1.579098
H	2.466863	5.134548	1.739428
H	2.243947	6.059207	0.245079

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	1.705465
Cl2	C20	1.721960
F3	C17	1.337539
F4	C23	1.343942
F5	C23	1.347383
O6	C22	1.405935
O6	C18	1.350171
O7	C15	1.350875
O7	C23	1.377968
O8	C25	1.442451
O8	C24	1.319198
O9	C24	1.205169
N10	C15	1.344133
N10	N11	1.325563
N10	C21	1.446603
N11	C12	1.323652
C12	C13	1.462354
C12	C14	1.404918
C13	C16	1.395185
C13	C17	1.385039
C14	C15	1.372019
C16	H27	1.080703
C16	C18	1.386200
C17	C19	1.379899
C18	C20	1.396138
C19	C20	1.382000
C19	H28	1.082035
C21	H30	1.085253
C21	H29	1.085826
C21	H31	1.087704
C22	H32	1.092575
C22	C24	1.514156
C22	H33	1.094234
C23	H34	1.086851
C25	C26	1.509416
C25	H36	1.088134
C25	H35	1.090451
C26	H37	1.090442
C26	H38	1.089314
C26	H39	1.089742

Solvation input


CPCM Dielectric	-0.04128240Eh
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	-2209.92056647	Eh
Nuclear Repulsion	2783.31059842	Eh
Electronic Energy	-4993.23116489	Eh
One Electron Energy	-8579.13112505	Eh
Two Electron Energy	3585.89996016	Eh
Potential Energy	-4413.62308455	Eh
Kinetic Energy	2203.70251807	Eh
Virial Ratio	2.00282164
Dispersion correction	-0.019650632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.12616	-2.69059	-2.81675
y	23.82122	-22.17602	1.64521
z	8.02722	-9.30536	-1.27815
μ [Debye]			8.90516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92056647	Eh
Final Single Point Energy	-2209.94021711
CPCM Dielectric	-0.0412824	Eh
Nuclear Repulsion	2783.31059842	Eh
Dispersion correction	-0.019650632	Eh

Report data

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