pyraflufen-ethyl_CONF108_water

Title:	pyraflufen-ethyl_CONF108_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362645
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_CONF108_water
Cl	-2.371682	-2.892415	0.005463
Cl	4.700436	-1.994135	0.067509
F	0.052307	-2.728945	1.813608
F	-4.724711	-1.471802	-1.573281
F	-4.953092	0.660553	-1.420488
O	3.501926	0.323965	-1.103869
O	-4.580746	-0.518178	0.444671
O	2.289750	3.664440	-1.003878
O	3.115123	2.385132	0.645012
N	-2.686626	0.876234	0.694683
N	-1.363681	0.801537	0.710722
C	-1.050725	-0.467313	0.497477
C	0.351671	-0.870663	0.399729
C	-2.217534	-1.229914	0.336011
C	-3.243314	-0.324537	0.459791
C	1.237672	-0.082581	-0.334927
C	0.856656	-1.988767	1.040609
C	2.583884	-0.399040	-0.428085
C	2.183499	-2.353899	0.939426
C	3.039567	-1.558920	0.201898
C	-3.349908	2.148244	0.879384
C	3.128317	1.576660	-1.620599
C	-5.206799	-0.498366	-0.781850
C	2.846954	2.574570	-0.514589
C	1.990407	4.754027	-0.105957
C	3.211440	5.578728	0.223269
H	0.832806	0.782887	-0.842257
H	2.546021	-3.237896	1.446798
H	-4.346020	1.993809	1.282655
H	-3.419428	2.691350	-0.060948
H	-2.775221	2.735838	1.588779
H	3.986065	1.935069	-2.194172
H	2.285268	1.511499	-2.314712
H	-6.274569	-0.624058	-0.621542
H	1.509543	4.367920	0.793486
H	1.258040	5.350537	-0.645831
H	2.903859	6.426909	0.835569
H	3.954497	5.016662	0.786956
H	3.680425	5.972572	-0.678156

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	1.702038
Cl2	C20	1.722196
F3	C17	1.338794
F4	C23	1.344005
F5	C23	1.347338
O6	C18	1.349897
O6	C22	1.405645
O7	C23	1.377203
O7	C15	1.351462
O8	C25	1.443284
O8	C24	1.318217
O9	C24	1.205187
N10	N11	1.325149
N10	C21	1.446398
N10	C15	1.344220
N11	C12	1.324158
C12	C14	1.403237
C12	C13	1.462519
C13	C16	1.394916
C13	C17	1.384158
C14	C15	1.373773
C16	C18	1.386042
C16	H27	1.081820
C17	C19	1.379881
C18	C20	1.396369
C19	C20	1.381590
C19	H28	1.081804
C21	H31	1.085713
C21	H29	1.085687
C21	H30	1.088127
C22	H33	1.093970
C22	H32	1.092325
C22	C24	1.515997
C23	H34	1.087028
C25	C26	1.509782
C25	H35	1.090553
C25	H36	1.087957
C26	H38	1.088942
C26	H37	1.090380
C26	H39	1.089783

Solvation input


CPCM Dielectric	-0.04158418Eh
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	-2209.92080416	Eh
Nuclear Repulsion	2762.23102185	Eh
Electronic Energy	-4972.15182601	Eh
One Electron Energy	-8537.54779288	Eh
Two Electron Energy	3565.39596687	Eh
Potential Energy	-4413.63284357	Eh
Kinetic Energy	2203.71203941	Eh
Virial Ratio	2.00281741
Dispersion correction	-0.019419821	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.68194	-14.11953	-2.43760
y	42.79328	-40.02256	2.77071
z	0.44868	-1.46898	-1.02031
μ [Debye]			9.73205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92080416	Eh
Final Single Point Energy	-2209.94022398
CPCM Dielectric	-0.04158418	Eh
Nuclear Repulsion	2762.23102185	Eh
Dispersion correction	-0.019419821	Eh

Report data

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