pyraflufen-ethyl_CONF199_gas

Title:	pyraflufen-ethyl_CONF199_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362830
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_CONF199_gas
Cl	-2.122402	-1.188854	2.158756
Cl	4.900759	-1.640888	1.288736
F	0.111254	-3.141115	1.463651
F	-6.003834	0.492914	0.493369
F	-4.376235	1.570981	-0.450963
O	3.860998	0.237747	-0.596425
O	-4.310070	-0.645324	-0.222174
O	2.157778	3.108326	-1.791270
O	2.690722	2.566346	0.323300
N	-2.439843	-0.737274	-1.639856
N	-1.130166	-0.944448	-1.602429
C	-0.816410	-1.147724	-0.334659
C	0.581159	-1.311500	0.064666
C	-1.970826	-1.075171	0.466995
C	-2.986854	-0.807149	-0.414727
C	1.545247	-0.463991	-0.480265
C	0.997574	-2.275420	0.963967
C	2.878936	-0.547757	-0.115920
C	2.320405	-2.388288	1.345744
C	3.255098	-1.522315	0.811992
C	-3.118374	-0.511018	-2.892458
C	3.525683	1.238383	-1.506291
C	-4.681661	0.541578	0.365379
C	2.744537	2.369928	-0.854037
C	1.364668	4.223190	-1.364405
C	-0.016150	3.794136	-0.916532
H	1.200814	0.271460	-1.194275
H	2.619843	-3.151791	2.050037
H	-3.856912	-1.287637	-3.082817
H	-2.365349	-0.536630	-3.673048
H	-3.611671	0.458776	-2.899188
H	4.471356	1.641601	-1.876564
H	2.983572	0.851739	-2.376917
H	-4.208735	0.711946	1.336035
H	1.304289	4.868080	-2.240106
H	1.879999	4.770800	-0.573664
H	-0.615086	4.677268	-0.692316
H	-0.529882	3.234023	-1.697840
H	0.023224	3.183297	-0.016379

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	1.702338
Cl2	C20	1.717424
F3	C17	1.335917
F4	C23	1.329245
F5	C23	1.348840
O6	C18	1.346235
O6	C22	1.393400
O7	C15	1.346909
O7	C23	1.375513
O8	C25	1.433234
O8	C24	1.329633
O9	C24	1.194822
N10	C21	1.442431
N10	C15	1.343519
N10	N11	1.326490
N11	C12	1.321743
C12	C14	1.407334
C12	C13	1.462697
C13	C16	1.394520
C13	C17	1.382492
C14	C15	1.371708
C16	H27	1.081357
C16	C18	1.385096
C17	C19	1.381439
C18	C20	1.397241
C19	C20	1.381467
C19	H28	1.081031
C21	H31	1.088066
C21	H30	1.084907
C21	H29	1.088491
C22	C24	1.521847
C22	H33	1.096069
C22	H32	1.092696
C23	H34	1.093095
C25	H36	1.091198
C25	H35	1.089211
C25	C26	1.513716
C26	H38	1.089995
C26	H37	1.090376
C26	H39	1.088554

Total SCF energy

	Value	Units
Total Energy	-2209.90472269	Eh
Nuclear Repulsion	2787.38762301	Eh
Electronic Energy	-4997.29234570	Eh
One Electron Energy	-8585.83802354	Eh
Two Electron Energy	3588.54567784	Eh
Potential Energy	-4413.70079581	Eh
Kinetic Energy	2203.79607312	Eh
Virial Ratio	2.00277188
Dispersion correction	-0.020145261	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.32407	-6.06233	-0.73826
y	23.97940	-22.91503	1.06437
z	-21.85537	20.40811	-1.44727
μ [Debye]			4.93691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90472269	Eh
Final Single Point Energy	-2209.92486795
Nuclear Repulsion	2787.38762301	Eh
Dispersion correction	-0.020145261	Eh

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