pyraflufen-ethyl_CONF227_gas

Title:	pyraflufen-ethyl_CONF227_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362821
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_CONF227_gas
Cl	-2.253436	-2.535807	1.119269
Cl	4.838923	-1.508864	0.711931
F	0.217487	-2.971187	-0.589280
F	-6.353337	-0.649105	0.871244
F	-4.986961	0.961002	1.364788
O	3.556143	1.026159	1.008234
O	-4.482653	-0.537652	-0.204462
O	3.237574	2.400553	-1.224833
O	2.168275	4.081172	-0.197711
N	-2.615678	0.718170	-0.882861
N	-1.290710	0.677958	-0.866391
C	-0.953505	-0.420800	-0.213415
C	0.457863	-0.718272	0.031815
C	-2.108740	-1.115174	0.192124
C	-3.151069	-0.347334	-0.262894
C	1.317329	0.309029	0.422339
C	0.996830	-1.977716	-0.155861
C	2.669850	0.088142	0.627743
C	2.336928	-2.235528	0.057016
C	3.168897	-1.205363	0.449314
C	-3.309961	1.764865	-1.592506
C	3.126596	2.349355	1.133727
C	-5.069260	-0.340713	1.023805
C	2.774080	3.045948	-0.173204
C	2.943616	2.938763	-2.519620
C	3.543604	2.008844	-3.545570
H	0.880239	1.289104	0.558053
H	2.730452	-3.230352	-0.098699
H	-4.144898	2.135785	-1.004234
H	-3.679081	1.409818	-2.553838
H	-2.601619	2.570444	-1.756471
H	2.277497	2.456007	1.817456
H	3.960299	2.892963	1.583600
H	-4.622330	-0.941683	1.819894
H	3.360108	3.945054	-2.602573
H	1.861322	3.018774	-2.642957
H	3.120830	1.007710	-3.470881
H	3.335511	2.387548	-4.546007
H	4.624704	1.934221	-3.434241

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	1.702567
Cl2	C20	1.717576
F3	C17	1.334995
F4	C23	1.329374
F5	C23	1.348149
O6	C22	1.396820
O6	C18	1.345424
O7	C15	1.346384
O7	C23	1.375330
O8	C24	1.318061
O8	C25	1.432674
O9	C24	1.199704
N10	C15	1.343987
N10	N11	1.325680
N10	C21	1.442635
N11	C12	1.321875
C12	C13	1.463074
C12	C14	1.407546
C13	C16	1.395184
C13	C17	1.382717
C14	C15	1.372250
C16	C18	1.385747
C16	H27	1.081671
C17	C19	1.381176
C18	C20	1.397870
C19	C20	1.381054
C19	H28	1.081103
C21	H31	1.085168
C21	H29	1.086630
C21	H30	1.089251
C22	C24	1.522359
C22	H33	1.092225
C22	H32	1.095367
C23	H34	1.093009
C25	H36	1.092234
C25	H35	1.092231
C25	C26	1.509075
C26	H39	1.089376
C26	H37	1.089305
C26	H38	1.089768

Total SCF energy

	Value	Units
Total Energy	-2209.90581997	Eh
Nuclear Repulsion	2763.10397439	Eh
Electronic Energy	-4973.00979436	Eh
One Electron Energy	-8537.16929306	Eh
Two Electron Energy	3564.15949869	Eh
Potential Energy	-4413.70331180	Eh
Kinetic Energy	2203.79749183	Eh
Virial Ratio	2.00277173
Dispersion correction	-0.019703465	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.07440	-17.25855	-0.18415
y	27.45704	-26.94660	0.51043
z	-19.17536	18.66479	-0.51056
μ [Debye]			1.89381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90581997	Eh
Final Single Point Energy	-2209.92552344
Nuclear Repulsion	2763.10397439	Eh
Dispersion correction	-0.019703465	Eh

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