pyraflufen-ethyl_CONF23_water

Title:	pyraflufen-ethyl_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362612
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_CONF23_water
Cl	-1.135162	1.135541	-1.260547
Cl	4.818477	-1.956018	0.615544
F	0.255921	-3.785174	-0.387995
F	-3.918916	2.051589	0.084083
F	-5.007390	0.529919	1.149017
O	3.351836	0.463056	1.062593
O	-4.200210	0.052115	-0.879777
O	1.760944	3.399479	-0.154491
O	2.760754	1.734665	-1.278896
N	-3.170959	-1.789453	0.177690
N	-1.966411	-2.247579	0.485665
C	-1.096460	-1.336481	0.080732
C	0.346654	-1.513581	0.237138
C	-1.775459	-0.251627	-0.502954
C	-3.104668	-0.582240	-0.409016
C	1.144673	-0.434529	0.616874
C	0.975899	-2.725018	-0.004377
C	2.522630	-0.546300	0.719979
C	2.341730	-2.878834	0.116484
C	3.110495	-1.787821	0.474975
C	-4.353964	-2.547079	0.522532
C	2.830689	1.767472	1.125124
C	-4.766369	1.020542	-0.082327
C	2.449813	2.279398	-0.249683
C	1.374923	4.081469	-1.365638
C	2.493906	4.937088	-1.908689
H	0.654174	0.499593	0.852513
H	2.800024	-3.838298	-0.083620
H	-5.163952	-2.300333	-0.157050
H	-4.663962	-2.343854	1.545368
H	-4.125411	-3.603540	0.420924
H	1.995281	1.856235	1.825209
H	3.635184	2.397045	1.512290
H	-5.687341	1.354612	-0.553227
H	0.525517	4.694385	-1.071554
H	1.029014	3.360146	-2.106766
H	2.127209	5.485793	-2.776346
H	2.830977	5.665790	-1.171870
H	3.349188	4.343624	-2.229916

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	1.705334
Cl2	C20	1.721991
F3	C17	1.337708
F4	C23	1.344963
F5	C23	1.347223
O6	C22	1.406060
O6	C18	1.350469
O7	C15	1.350642
O7	C23	1.376341
O8	C25	1.442567
O8	C24	1.318402
O9	C24	1.205279
N10	C15	1.343868
N10	N11	1.325015
N10	C21	1.446518
N11	C12	1.323210
C12	C13	1.462329
C12	C14	1.406640
C13	C17	1.386311
C13	C16	1.394771
C14	C15	1.372926
C16	C18	1.386322
C16	H27	1.081064
C17	C19	1.379768
C18	C20	1.395345
C19	H28	1.081964
C19	C20	1.381964
C21	H31	1.085666
C21	H30	1.087930
C21	H29	1.085724
C22	H32	1.093574
C22	C24	1.515661
C22	H33	1.092461
C23	H34	1.086986
C25	C26	1.509673
C25	H36	1.090519
C25	H35	1.087953
C26	H39	1.089446
C26	H37	1.090125
C26	H38	1.089737

Solvation input


CPCM Dielectric	-0.04199730Eh
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	-2209.92079896	Eh
Nuclear Repulsion	2809.98162416	Eh
Electronic Energy	-5019.90242312	Eh
One Electron Energy	-8632.89141219	Eh
Two Electron Energy	3612.98898907	Eh
Potential Energy	-4413.62335948	Eh
Kinetic Energy	2203.70256052	Eh
Virial Ratio	2.00282172
Dispersion correction	-0.020698730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.36638	-5.28368	-2.91730
y	18.87173	-17.00184	1.86989
z	-3.20004	3.62558	0.42554
μ [Debye]			8.87382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92079896	Eh
Final Single Point Energy	-2209.94149769
CPCM Dielectric	-0.0419973	Eh
Nuclear Repulsion	2809.98162416	Eh
Dispersion correction	-0.020698730	Eh

Report data

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