pyraflufen-ethyl_CONF78_gas

Title:	pyraflufen-ethyl_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362782
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_CONF78_gas
Cl	-2.301933	-2.566013	0.904744
Cl	4.850600	-1.569703	0.808478
F	0.258715	-2.951967	-0.662609
F	-6.339173	-0.531213	0.714220
F	-4.933123	0.983625	1.373620
O	3.579291	0.973388	1.141636
O	-4.438853	-0.400127	-0.304340
O	3.366968	2.164676	-1.215371
O	2.146870	3.849926	-0.368123
N	-2.522673	0.847487	-0.837124
N	-1.201216	0.768497	-0.788339
C	-0.908383	-0.387612	-0.216256
C	0.490326	-0.722183	0.053281
C	-2.092581	-1.080415	0.098952
C	-3.101688	-0.247921	-0.317932
C	1.348150	0.280965	0.506968
C	1.026390	-1.977972	-0.167597
C	2.695511	0.046396	0.727692
C	2.358534	-2.253254	0.074074
C	3.189234	-1.244479	0.520887
C	-3.168286	1.969313	-1.474560
C	3.188630	2.316086	1.132938
C	-5.050048	-0.282214	0.922922
C	2.824511	2.868575	-0.239415
C	2.969843	2.453299	-2.562352
C	1.706963	1.701386	-2.923829
H	0.914980	1.258222	0.673043
H	2.748517	-3.245007	-0.108142
H	-2.435545	2.766630	-1.547847
H	-4.011491	2.311994	-0.881031
H	-3.515884	1.708011	-2.473121
H	2.351863	2.517065	1.810236
H	4.043916	2.879056	1.513065
H	-4.645279	-0.962781	1.677019
H	3.808171	2.124435	-3.174760
H	2.846989	3.528209	-2.699251
H	0.856211	2.010176	-2.317723
H	1.460268	1.888986	-3.969554
H	1.836887	0.626901	-2.797168

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	1.702977
Cl2	C20	1.717154
F3	C17	1.335301
F4	C23	1.329436
F5	C23	1.348758
O6	C18	1.346006
O6	C22	1.398403
O7	C15	1.345868
O7	C23	1.376094
O8	C25	1.433656
O8	C24	1.319933
O9	C24	1.199505
N10	C15	1.343405
N10	N11	1.324714
N10	C21	1.442787
N11	C12	1.322731
C12	C14	1.407713
C12	C13	1.463207
C13	C17	1.383169
C13	C16	1.395708
C14	C15	1.373002
C16	C18	1.385324
C16	H27	1.081780
C17	C19	1.381591
C18	C20	1.397458
C19	H28	1.081140
C19	C20	1.381062
C21	H30	1.086601
C21	H29	1.085355
C21	H31	1.089141
C22	H33	1.092221
C22	C24	1.523542
C22	H32	1.095127
C23	H34	1.093468
C25	H36	1.090535
C25	H35	1.089031
C25	C26	1.513573
C26	H38	1.090685
C26	H39	1.089698
C26	H37	1.089263

Total SCF energy

	Value	Units
Total Energy	-2209.90466470	Eh
Nuclear Repulsion	2804.84866205	Eh
Electronic Energy	-5014.75332675	Eh
One Electron Energy	-8620.64568084	Eh
Two Electron Energy	3605.89235409	Eh
Potential Energy	-4413.69665812	Eh
Kinetic Energy	2203.79199342	Eh
Virial Ratio	2.00277371
Dispersion correction	-0.021916242	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.71209	-13.03478	-0.32269
y	26.27049	-25.79427	0.47622
z	-16.92447	16.50889	-0.41558
μ [Debye]			1.80380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.9046647	Eh
Final Single Point Energy	-2209.92658094
Nuclear Repulsion	2804.84866205	Eh
Dispersion correction	-0.021916242	Eh

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