pyraflufen-ethyl_CONF52_gas

Title:	pyraflufen-ethyl_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362793
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_CONF52_gas
Cl	-1.754328	-1.429386	-2.161480
Cl	5.014815	-1.673627	-0.291303
F	0.289052	-3.279000	-0.837440
F	-3.830360	0.960867	-2.004598
F	-4.332124	1.810612	-0.091960
O	3.725714	0.507508	1.057437
O	-4.264349	-0.415366	-0.294488
O	1.496897	3.216030	1.285718
O	2.592092	2.500693	-0.541660
N	-2.640339	-0.347046	1.417092
N	-1.353665	-0.594275	1.618097
C	-0.864465	-1.007044	0.461802
C	0.571133	-1.243112	0.304983
C	-1.874168	-1.020730	-0.518099
C	-2.993544	-0.575710	0.137868
C	1.458953	-0.303218	0.825967
C	1.100709	-2.330646	-0.363988
C	2.826857	-0.402087	0.634224
C	2.463019	-2.478814	-0.541808
C	3.321946	-1.514050	-0.051189
C	-3.464041	0.126549	2.501205
C	3.238723	1.684424	1.631120
C	-4.575001	0.765853	-0.910555
C	2.416932	2.504248	0.640198
C	0.549957	3.956563	0.503956
C	-0.582803	3.071754	0.025004
H	1.023718	0.522615	1.371177
H	2.850479	-3.342265	-1.064419
H	-3.486960	1.214817	2.535777
H	-3.043404	-0.250808	3.428088
H	-4.478704	-0.248010	2.394195
H	2.662234	1.493573	2.542691
H	4.117732	2.264968	1.919667
H	-5.631827	0.735058	-1.171009
H	1.048636	4.445053	-0.334286
H	0.181555	4.729129	1.177526
H	-0.240630	2.324564	-0.689789
H	-1.064234	2.558357	0.857816
H	-1.338362	3.680995	-0.471733

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	1.697664
Cl2	C20	1.717243
F3	C17	1.335035
F4	C23	1.337704
F5	C23	1.349299
O6	C22	1.396927
O6	C18	1.347003
O7	C15	1.351883
O7	C23	1.367963
O8	C24	1.330336
O8	C25	1.433958
O9	C24	1.194773
N10	C21	1.441554
N10	N11	1.325540
N10	C15	1.346646
N11	C12	1.321633
C12	C14	1.407087
C12	C13	1.463305
C13	C16	1.393933
C13	C17	1.382282
C14	C15	1.371619
C16	C18	1.384811
C16	H27	1.081057
C17	C19	1.381833
C18	C20	1.396913
C19	H28	1.081108
C19	C20	1.381750
C21	H29	1.089058
C21	H31	1.086870
C21	H30	1.085562
C22	H33	1.092221
C22	H32	1.095320
C22	C24	1.526230
C23	H34	1.088883
C25	H36	1.089162
C25	H35	1.090850
C25	C26	1.515067
C26	H39	1.090317
C26	H38	1.090380
C26	H37	1.089176

Total SCF energy

	Value	Units
Total Energy	-2209.90183009	Eh
Nuclear Repulsion	2862.43675584	Eh
Electronic Energy	-5072.33858594	Eh
One Electron Energy	-8736.47956153	Eh
Two Electron Energy	3664.14097559	Eh
Potential Energy	-4413.69615702	Eh
Kinetic Energy	2203.79432693	Eh
Virial Ratio	2.00277136
Dispersion correction	-0.022590910	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.03556	1.98373	-2.05183
y	23.67840	-22.50383	1.17457
z	17.77362	-16.50298	1.27064
μ [Debye]			6.82231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90183009	Eh
Final Single Point Energy	-2209.924421
Nuclear Repulsion	2862.43675584	Eh
Dispersion correction	-0.022590910	Eh

Report data

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