pyraflufen-ethyl_CONF263_gas

Title:	pyraflufen-ethyl_CONF263_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362813
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_CONF263_gas
Cl	-2.400140	-2.544795	1.202093
Cl	4.640463	-1.468308	1.414315
F	0.183493	-3.048818	-0.238382
F	-5.354927	1.094819	0.478489
F	-4.890812	-0.604470	1.720003
O	3.262905	1.177812	1.312123
O	-4.545671	-0.751932	-0.482824
O	2.421995	2.906715	-0.561436
O	4.298060	2.667973	-1.764563
N	-2.651165	0.531293	-1.082242
N	-1.336265	0.537753	-0.923995
C	-1.039627	-0.498344	-0.157489
C	0.350904	-0.750611	0.221560
C	-2.212860	-1.188937	0.197089
C	-3.221761	-0.491470	-0.417559
C	1.174638	0.309337	0.587704
C	0.916599	-2.016596	0.177671
C	2.506709	0.120754	0.920348
C	2.229347	-2.247706	0.531669
C	3.019323	-1.176243	0.911850
C	-3.289948	1.562973	-1.861464
C	4.205719	1.651877	0.381952
C	-5.342756	-0.254080	0.511360
C	3.645054	2.453428	-0.781138
C	1.775840	3.631849	-1.616173
C	1.187755	2.708718	-2.662246
H	0.763494	1.307258	0.629747
H	2.631781	-3.250695	0.504735
H	-3.512058	2.436243	-1.250156
H	-4.213130	1.187036	-2.293263
H	-2.614303	1.848249	-2.662264
H	4.883983	2.305647	0.936227
H	4.818654	0.852535	-0.043890
H	-6.349687	-0.637115	0.352104
H	2.472615	4.342647	-2.063255
H	0.990052	4.196137	-1.115291
H	0.641449	3.303560	-3.396066
H	1.962347	2.161006	-3.196551
H	0.490869	1.997190	-2.218963

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	1.698075
Cl2	C20	1.722170
F3	C17	1.332677
F4	C23	1.349354
F5	C23	1.337103
O6	C22	1.406717
O6	C18	1.357458
O7	C23	1.368065
O7	C15	1.350866
O8	C25	1.433808
O8	C24	1.322729
O9	C24	1.199821
N10	C21	1.442080
N10	N11	1.324404
N10	C15	1.346636
N11	C12	1.322506
C12	C14	1.406812
C12	C13	1.463179
C13	C16	1.391434
C13	C17	1.387319
C14	C15	1.371909
C16	H27	1.080117
C16	C18	1.385868
C17	C19	1.379142
C18	C20	1.394649
C19	H28	1.081048
C19	C20	1.384425
C21	H29	1.088867
C21	H31	1.085891
C21	H30	1.086298
C22	C24	1.519739
C22	H32	1.093013
C22	H33	1.093608
C23	H34	1.089031
C25	H36	1.089388
C25	H35	1.091151
C25	C26	1.514029
C26	H38	1.088790
C26	H39	1.090148
C26	H37	1.091228

Total SCF energy

	Value	Units
Total Energy	-2209.90173677	Eh
Nuclear Repulsion	2798.42027444	Eh
Electronic Energy	-5008.32201122	Eh
One Electron Energy	-8608.25521522	Eh
Two Electron Energy	3599.93320400	Eh
Potential Energy	-4413.69794790	Eh
Kinetic Energy	2203.79621113	Eh
Virial Ratio	2.00277046
Dispersion correction	-0.021456911	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.26721	-11.11459	-1.84738
y	28.73328	-28.07001	0.66327
z	-20.61686	20.01467	-0.60219
μ [Debye]			5.21866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90173677	Eh
Final Single Point Energy	-2209.92319369
Nuclear Repulsion	2798.42027444	Eh
Dispersion correction	-0.021456911	Eh

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