pyraflufen-ethyl_CONF194_gas

Title:	pyraflufen-ethyl_CONF194_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362832
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_CONF194_gas
Cl	-1.699871	0.067513	-2.364389
Cl	4.830342	-1.640208	-0.574407
F	0.350925	-3.643303	0.458791
F	-5.108829	1.021228	0.655481
F	-5.978209	0.853903	-1.323311
O	3.278023	0.723581	-0.974784
O	-4.461420	-0.576325	-0.752851
O	2.899323	2.194433	1.197373
O	1.442815	3.544797	0.151508
N	-3.030256	-1.521590	0.868386
N	-1.743395	-1.755027	1.081922
C	-1.091640	-1.252478	0.049530
C	0.362685	-1.351711	-0.077875
C	-1.999261	-0.675525	-0.859240
C	-3.231916	-0.870325	-0.290704
C	1.114850	-0.235454	-0.445597
C	1.032033	-2.545203	0.131569
C	2.490888	-0.303587	-0.604540
C	2.401840	-2.643729	-0.016098
C	3.127026	-1.527248	-0.383500
C	-4.009634	-1.893436	1.860267
C	2.699030	1.982780	-1.143360
C	-4.846767	0.737689	-0.635959
C	2.256964	2.663073	0.144388
C	2.616257	2.773846	2.476897
C	3.408250	4.042658	2.707253
H	0.586068	0.695901	-0.595617
H	2.897647	-3.590573	0.146454
H	-4.961482	-2.107968	1.382928
H	-4.148545	-1.097326	2.590233
H	-3.652336	-2.784792	2.365975
H	3.470993	2.608924	-1.597248
H	1.851995	1.972872	-1.837221
H	-4.097873	1.443533	-1.005285
H	2.900509	2.004306	3.192808
H	1.545406	2.955540	2.579145
H	4.476941	3.869507	2.583524
H	3.100742	4.838691	2.031242
H	3.244507	4.391725	3.727124

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	1.705055
Cl2	C20	1.717699
F3	C17	1.332969
F4	C23	1.347920
F5	C23	1.328954
O6	C22	1.396149
O6	C18	1.346008
O7	C15	1.345993
O7	C23	1.374332
O8	C25	1.432839
O8	C24	1.319479
O9	C24	1.200136
N10	N11	1.325180
N10	C21	1.442664
N10	C15	1.344731
N11	C12	1.320293
C12	C13	1.463264
C12	C14	1.408018
C13	C16	1.395350
C13	C17	1.384311
C14	C15	1.371356
C16	C18	1.386862
C16	H27	1.081452
C17	C19	1.381262
C18	C20	1.396738
C19	H28	1.081093
C19	C20	1.381090
C21	H30	1.089008
C21	H31	1.085319
C21	H29	1.086228
C22	H33	1.094993
C22	C24	1.522010
C22	H32	1.092702
C23	H34	1.093371
C25	C26	1.513341
C25	H36	1.090958
C25	H35	1.088816
C26	H37	1.089675
C26	H39	1.090319
C26	H38	1.088678

Total SCF energy

	Value	Units
Total Energy	-2209.90396784	Eh
Nuclear Repulsion	2756.95030612	Eh
Electronic Energy	-4966.85427396	Eh
One Electron Energy	-8524.81370593	Eh
Two Electron Energy	3557.95943197	Eh
Potential Energy	-4413.70042400	Eh
Kinetic Energy	2203.79645615	Eh
Virial Ratio	2.00277136
Dispersion correction	-0.019734348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.96263	-13.11532	-0.15269
y	18.71987	-18.23109	0.48877
z	19.34153	-18.61782	0.72371
μ [Debye]			2.25343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90396784	Eh
Final Single Point Energy	-2209.92370219
Nuclear Repulsion	2756.95030612	Eh
Dispersion correction	-0.019734348	Eh

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