pyraflufen-ethyl_CONF98_gas

Title:	pyraflufen-ethyl_CONF98_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362771
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_CONF98_gas
Cl	-1.528494	0.314239	-2.494101
Cl	4.956572	-1.422369	-0.508713
F	0.467331	-3.510014	0.295077
F	-4.967768	1.201837	0.476318
F	-5.789387	1.140986	-1.528717
O	3.385352	0.939063	-0.885064
O	-4.334274	-0.362491	-0.975326
O	2.803527	2.004633	1.459816
O	1.437757	3.536546	0.548128
N	-2.954995	-1.414374	0.623224
N	-1.676047	-1.670836	0.859315
C	-0.992225	-1.123612	-0.128975
C	0.466047	-1.211168	-0.209411
C	-1.870884	-0.495528	-1.032947
C	-3.119727	-0.703832	-0.506380
C	1.217897	-0.078136	-0.520946
C	1.144271	-2.398911	0.006182
C	2.601052	-0.119026	-0.607809
C	2.520230	-2.475312	-0.089931
C	3.244873	-1.339702	-0.396190
C	-3.969924	-1.837883	1.557346
C	2.808306	2.211596	-0.889733
C	-4.681352	0.959070	-0.818463
C	2.255584	2.663219	0.456058
C	2.284759	2.219767	2.778227
C	1.021018	1.419747	3.012956
H	0.682931	0.848429	-0.677928
H	3.023003	-3.418523	0.072542
H	-4.219153	-1.040351	2.255942
H	-3.577005	-2.687043	2.107118
H	-4.868623	-2.138560	1.025142
H	3.602929	2.901696	-1.181074
H	2.012582	2.313508	-1.635272
H	-3.900218	1.652438	-1.141529
H	2.117918	3.284183	2.950907
H	3.082071	1.887390	3.441249
H	0.724245	1.508638	4.058395
H	0.194247	1.781530	2.403350
H	1.174495	0.362845	2.796291

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	1.705264
Cl2	C20	1.717384
F3	C17	1.332763
F4	C23	1.348120
F5	C23	1.328644
O6	C18	1.345938
O6	C22	1.397263
O7	C15	1.345938
O7	C23	1.375352
O8	C25	1.433042
O8	C24	1.319662
O9	C24	1.200007
N10	C15	1.344623
N10	N11	1.325602
N10	C21	1.442922
N11	C12	1.320524
C12	C13	1.463111
C12	C14	1.408438
C13	C17	1.384630
C13	C16	1.395025
C14	C15	1.371230
C16	C18	1.386483
C16	H27	1.081367
C17	C19	1.381426
C18	C20	1.396187
C19	C20	1.381489
C19	H28	1.081122
C21	H30	1.085222
C21	H29	1.089132
C21	H31	1.086880
C22	H32	1.092036
C22	C24	1.523358
C22	H33	1.095167
C23	H34	1.093298
C25	C26	1.513992
C25	H35	1.091163
C25	H36	1.088935
C26	H37	1.090375
C26	H39	1.089743
C26	H38	1.089062

Total SCF energy

	Value	Units
Total Energy	-2209.90355777	Eh
Nuclear Repulsion	2811.37739200	Eh
Electronic Energy	-5021.28094977	Eh
One Electron Energy	-8633.52501539	Eh
Two Electron Energy	3612.24406562	Eh
Potential Energy	-4413.69734042	Eh
Kinetic Energy	2203.79378265	Eh
Virial Ratio	2.00277239
Dispersion correction	-0.021596059	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.44478	-5.81746	-0.37268
y	9.89807	-9.71528	0.18279
z	21.01831	-20.30138	0.71694
μ [Debye]			2.10571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90355777	Eh
Final Single Point Energy	-2209.92515383
Nuclear Repulsion	2811.377392	Eh
Dispersion correction	-0.021596059	Eh

Report data

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