pyraflufen-ethyl_CONF168_water

Title:	pyraflufen-ethyl_CONF168_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362628
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_CONF168_water
Cl	-2.186258	-0.946699	2.297964
Cl	4.732091	-1.718265	1.338997
F	-0.095555	-3.084272	1.580527
F	-4.643983	1.426502	-0.886972
F	-4.284670	1.226114	1.225040
O	3.728317	0.159014	-0.563423
O	-4.477025	-0.625609	-0.014830
O	2.433140	3.239928	-1.781920
O	2.666952	2.507787	0.322821
N	-2.659366	-0.855305	-1.516100
N	-1.348115	-1.053463	-1.500847
C	-0.990900	-1.126935	-0.228967
C	0.411692	-1.288812	0.153116
C	-2.112045	-0.966232	0.597940
C	-3.159562	-0.782745	-0.270292
C	1.386830	-0.468106	-0.412351
C	0.813997	-2.247975	1.064897
C	2.723250	-0.588216	-0.061517
C	2.133370	-2.393866	1.440359
C	3.080171	-1.559420	0.877561
C	-3.363147	-0.707607	-2.771084
C	3.436706	1.153914	-1.511667
C	-4.924622	0.661684	0.185993
C	2.798650	2.366107	-0.866902
C	1.840419	4.481196	-1.345411
C	1.540955	5.301810	-2.572446
H	1.059908	0.272381	-1.129785
H	2.417960	-3.155276	2.154114
H	-4.402477	-0.995918	-2.650128
H	-2.904297	-1.365380	-3.502170
H	-3.310412	0.317627	-3.129915
H	4.395157	1.456235	-1.939235
H	2.822425	0.782402	-2.337842
H	-5.996225	0.626590	0.364011
H	2.535866	5.001344	-0.684964
H	0.929504	4.266695	-0.784454
H	0.834140	4.798773	-3.232161
H	1.093399	6.246291	-2.264321
H	2.445486	5.530453	-3.135799

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	1.701755
Cl2	C20	1.722497
F3	C17	1.338862
F4	C23	1.347204
F5	C23	1.344522
O6	C22	1.405002
O6	C18	1.349230
O7	C15	1.351170
O7	C23	1.377605
O8	C25	1.443123
O8	C24	1.316973
O9	C24	1.205346
N10	C15	1.344432
N10	C21	1.446412
N10	N11	1.326227
N11	C12	1.323132
C12	C13	1.462688
C12	C14	1.402343
C13	C17	1.383180
C13	C16	1.394348
C14	C15	1.372875
C16	C18	1.386914
C16	H27	1.081624
C17	C19	1.379493
C18	C20	1.397318
C19	C20	1.381837
C19	H28	1.081750
C21	H31	1.087495
C21	H29	1.085339
C21	H30	1.085217
C22	C24	1.514018
C22	H32	1.092172
C22	H33	1.094499
C23	H34	1.086856
C25	H36	1.091077
C25	H35	1.091050
C25	C26	1.506221
C26	H39	1.089872
C26	H38	1.089629
C26	H37	1.089889

Solvation input


CPCM Dielectric	-0.04197465Eh
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	-2209.92236788	Eh
Nuclear Repulsion	2760.58033325	Eh
Electronic Energy	-4970.50270113	Eh
One Electron Energy	-8534.11875833	Eh
Two Electron Energy	3563.61605719	Eh
Potential Energy	-4413.63760807	Eh
Kinetic Energy	2203.71524019	Eh
Virial Ratio	2.00281667
Dispersion correction	-0.018897495	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.76041	-8.90905	-2.14863
y	26.33852	-24.89455	1.44397
z	-27.59131	24.74559	-2.84571
μ [Debye]			9.77842

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92236788	Eh
Final Single Point Energy	-2209.94126538
CPCM Dielectric	-0.04197465	Eh
Nuclear Repulsion	2760.58033325	Eh
Dispersion correction	-0.018897495	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License