pyraflufen-ethyl_CONF207_water

Title:	pyraflufen-ethyl_CONF207_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362615
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_CONF207_water
Cl	-1.795796	-1.073732	-2.003959
Cl	4.870503	-2.113454	-0.169777
F	-0.057157	-3.084875	-0.334686
F	-5.082972	-0.379803	-2.024171
F	-6.183623	-0.363124	-0.174539
O	3.967277	0.405452	0.840907
O	-4.143676	0.417214	-0.189947
O	2.406219	3.577140	0.797009
O	3.099408	2.312918	-0.923604
N	-2.516856	0.393065	1.476336
N	-1.250560	0.049645	1.685158
C	-0.829528	-0.523984	0.570969
C	0.562314	-0.948915	0.417883
C	-1.854504	-0.533029	-0.388850
C	-2.917806	0.070203	0.238482
C	1.588903	-0.067480	0.750871
C	0.908108	-2.199474	-0.060111
C	2.922017	-0.406096	0.571735
C	2.223165	-2.576269	-0.241348
C	3.222788	-1.674033	0.069812
C	-3.296894	1.061873	2.493511
C	3.692217	1.697947	1.323111
C	-4.967103	-0.566000	-0.699343
C	3.036980	2.554016	0.255583
C	1.587414	4.411856	-0.049691
C	0.260903	3.751478	-0.348283
H	1.299300	0.897846	1.142688
H	2.463052	-3.562706	-0.615072
H	-2.706096	1.084754	3.402888
H	-4.220321	0.521067	2.685667
H	-3.529939	2.082184	2.196288
H	3.086695	1.678121	2.232911
H	4.655322	2.140392	1.584519
H	-4.627085	-1.580310	-0.486694
H	2.127170	4.670802	-0.960967
H	1.444840	5.323535	0.526184
H	-0.264150	3.485372	0.569368
H	-0.366982	4.451751	-0.899558
H	0.370562	2.855515	-0.958441

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	1.704225
Cl2	C20	1.722051
F3	C17	1.338306
F4	C23	1.342857
F5	C23	1.340335
O6	C18	1.350419
O6	C22	1.406671
O7	C15	1.344145
O7	C23	1.379937
O8	C24	1.318250
O8	C25	1.443639
O9	C24	1.205200
N10	C15	1.340628
N10	C21	1.445824
N10	N11	1.328552
N11	C12	1.322019
C12	C14	1.404247
C12	C13	1.463293
C13	C16	1.393447
C13	C17	1.382733
C14	C15	1.374062
C16	H27	1.081316
C16	C18	1.387063
C17	C19	1.379926
C18	C20	1.396443
C19	C20	1.382062
C19	H28	1.081792
C21	H29	1.084681
C21	H31	1.087973
C21	H30	1.087250
C22	H33	1.091633
C22	H32	1.093063
C22	C24	1.517170
C23	H34	1.090714
C25	H36	1.087712
C25	H35	1.090327
C25	C26	1.511585
C26	H39	1.089526
C26	H37	1.090219
C26	H38	1.090195

Solvation input


CPCM Dielectric	-0.04102363Eh
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	-2209.91930139	Eh
Nuclear Repulsion	2788.56874368	Eh
Electronic Energy	-4998.48804507	Eh
One Electron Energy	-8588.89123739	Eh
Two Electron Energy	3590.40319232	Eh
Potential Energy	-4413.63197166	Eh
Kinetic Energy	2203.71267026	Eh
Virial Ratio	2.00281644
Dispersion correction	-0.020807367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.17462	-7.63985	-1.46523
y	30.47469	-28.81562	1.65907
z	15.11690	-12.88637	2.23053
μ [Debye]			7.98735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.91930139	Eh
Final Single Point Energy	-2209.94010876
CPCM Dielectric	-0.04102363	Eh
Nuclear Repulsion	2788.56874368	Eh
Dispersion correction	-0.020807367	Eh

Report data

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