pyraflufen-ethyl_CONF305_water

Title:	pyraflufen-ethyl_CONF305_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362596
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_CONF305_water
Cl	-2.046558	0.115630	2.192365
Cl	4.671847	-1.662349	1.488872
F	-0.268118	-2.477243	1.910517
F	-6.346168	-0.538804	-0.123328
F	-5.511353	0.302921	1.674275
O	3.849317	-0.060857	-0.729456
O	-4.324030	0.293058	-0.187603
O	2.765335	2.867093	-2.428337
O	3.033291	2.489371	-0.231445
N	-2.631448	-0.591356	-1.539456
N	-1.354386	-0.951157	-1.488568
C	-0.972256	-0.799699	-0.231119
C	0.411143	-1.039498	0.181299
C	-2.036238	-0.315046	0.544705
C	-3.078741	-0.191298	-0.339849
C	1.459744	-0.434806	-0.510114
C	0.719639	-1.850589	1.258384
C	2.779306	-0.615274	-0.121803
C	2.019911	-2.055730	1.671328
C	3.042049	-1.432552	0.980753
C	-3.382289	-0.625854	-2.775564
C	3.644436	0.795141	-1.824808
C	-5.213640	-0.426095	0.585981
C	3.109772	2.141932	-1.382959
C	2.249945	4.197995	-2.216720
C	3.349245	5.211134	-2.008961
H	1.203421	0.195057	-1.351236
H	2.231663	-2.698816	2.515158
H	-2.768777	-1.114635	-3.524853
H	-3.622117	0.380278	-3.113074
H	-4.301071	-1.192803	-2.646981
H	4.625068	0.946063	-2.281374
H	3.001713	0.351895	-2.590874
H	-4.847643	-1.411724	0.879458
H	1.544722	4.192528	-1.385019
H	1.692747	4.415973	-3.125473
H	2.901943	6.203735	-1.949480
H	3.901547	5.040739	-1.085728
H	4.051792	5.213150	-2.842081

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	1.703048
Cl2	C20	1.722566
F3	C17	1.339267
F4	C23	1.341060
F5	C23	1.343310
O6	C18	1.349646
O6	C22	1.405171
O7	C15	1.344814
O7	C23	1.380949
O8	C24	1.318071
O8	C25	1.442813
O9	C24	1.205217
N10	C15	1.341333
N10	N11	1.327755
N10	C21	1.446691
N11	C12	1.322929
C12	C13	1.463347
C12	C14	1.403157
C13	C16	1.394012
C13	C17	1.383167
C14	C15	1.372793
C16	C18	1.387299
C16	H27	1.081626
C17	C19	1.379606
C18	C20	1.397357
C19	C20	1.382031
C19	H28	1.081872
C21	H29	1.084775
C21	H31	1.087256
C21	H30	1.087995
C22	C24	1.514907
C22	H33	1.093808
C22	H32	1.092185
C23	H34	1.091580
C25	C26	1.509329
C25	H36	1.088033
C25	H35	1.090457
C26	H38	1.089234
C26	H37	1.090355
C26	H39	1.089801

Solvation input


CPCM Dielectric	-0.04213640Eh
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	-2209.92086694	Eh
Nuclear Repulsion	2725.41750029	Eh
Electronic Energy	-4935.33836723	Eh
One Electron Energy	-8462.91929313	Eh
Two Electron Energy	3527.58092590	Eh
Potential Energy	-4413.62165320	Eh
Kinetic Energy	2203.70078626	Eh
Virial Ratio	2.00282256
Dispersion correction	-0.018967545	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.80390	-17.69412	-0.89022
y	23.70502	-23.29378	0.41123
z	-29.32172	26.36643	-2.95529
μ [Debye]			7.91449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92086694	Eh
Final Single Point Energy	-2209.93983449
CPCM Dielectric	-0.0421364	Eh
Nuclear Repulsion	2725.41750029	Eh
Dispersion correction	-0.018967545	Eh

Report data

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