pyraflufen-ethyl_CONF226_water

Title:	pyraflufen-ethyl_CONF226_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362613
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_CONF226_water
Cl	-2.273995	-2.496311	1.418971
Cl	4.749249	-1.574876	0.689552
F	0.068303	-3.022787	-0.409837
F	-6.473842	-0.725279	0.981335
F	-5.254889	1.061913	1.113524
O	3.517065	0.992853	0.882061
O	-4.575286	-0.719871	-0.044785
O	3.272410	2.065204	-1.501018
O	2.315335	3.939794	-0.726394
N	-2.762741	0.553623	-0.863562
N	-1.436876	0.557426	-0.853575
C	-1.058487	-0.471768	-0.111498
C	0.360996	-0.750670	0.104731
C	-2.185037	-1.153495	0.374285
C	-3.256178	-0.460337	-0.133364
C	1.243654	0.283874	0.414403
C	0.879784	-2.025365	-0.039218
C	2.599609	0.048188	0.585272
C	2.218848	-2.300793	0.146737
C	3.071747	-1.260675	0.461327
C	-3.495341	1.583964	-1.565527
C	3.137168	2.346278	0.839465
C	-5.219755	-0.285026	1.098814
C	2.852658	2.872853	-0.552525
C	3.046978	2.431180	-2.878716
C	4.097779	3.383074	-3.396427
H	0.832003	1.277483	0.531269
H	2.591884	-3.309248	0.026519
H	-3.555931	2.489742	-0.965923
H	-4.497294	1.234987	-1.793604
H	-2.982839	1.803458	-2.497250
H	2.282659	2.565897	1.484799
H	3.984923	2.909089	1.236181
H	-4.770062	-0.643440	2.026219
H	2.042562	2.840186	-2.991977
H	3.086929	1.485695	-3.415558
H	5.099702	2.967437	-3.290861
H	3.919433	3.552839	-4.458608
H	4.065368	4.350159	-2.896572

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	1.703654
Cl2	C20	1.721866
F3	C17	1.338174
F4	C23	1.334301
F5	C23	1.347477
O6	C22	1.406377
O6	C18	1.349889
O7	C15	1.347312
O7	C23	1.382841
O8	C25	1.443194
O8	C24	1.314583
O9	C24	1.207191
N10	C15	1.343423
N10	N11	1.325908
N10	C21	1.446050
N11	C12	1.324046
C12	C13	1.462694
C12	C14	1.403514
C13	C16	1.394727
C13	C17	1.383730
C14	C15	1.373142
C16	C18	1.386852
C16	H27	1.081838
C17	C19	1.379686
C18	C20	1.396925
C19	C20	1.381394
C19	H28	1.081938
C21	H31	1.085792
C21	H29	1.087948
C21	H30	1.085225
C22	C24	1.515211
C22	H33	1.092167
C22	H32	1.093103
C23	H34	1.091222
C25	C26	1.509407
C25	H35	1.090397
C25	H36	1.087997
C26	H39	1.089109
C26	H37	1.089839
C26	H38	1.090347

Solvation input


CPCM Dielectric	-0.03571670Eh
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	-2209.91929547	Eh
Nuclear Repulsion	2746.11539047	Eh
Electronic Energy	-4956.03468594	Eh
One Electron Energy	-8503.81778252	Eh
Two Electron Energy	3547.78309658	Eh
Potential Energy	-4413.63129724	Eh
Kinetic Energy	2203.71200177	Eh
Virial Ratio	2.00281674
Dispersion correction	-0.019623086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.01339	-19.44662	-0.43323
y	30.19961	-29.45250	0.74711
z	-20.16879	19.79393	-0.37486
μ [Debye]			2.39304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.91929547	Eh
Final Single Point Energy	-2209.93891856
CPCM Dielectric	-0.0357167	Eh
Nuclear Repulsion	2746.11539047	Eh
Dispersion correction	-0.019623086	Eh

Report data

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