pyraflufen-ethyl_CONF10_gas

Title:	pyraflufen-ethyl_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362860
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_CONF10_gas
Cl	-1.114135	0.550408	-2.226493
Cl	5.004502	-1.911106	0.292477
F	0.366666	-3.815182	0.200662
F	-3.584365	2.051068	-0.784062
F	-4.780771	1.050487	0.703337
O	3.609827	0.551969	-0.154264
O	-4.101653	-0.104360	-1.083410
O	1.470175	3.347439	0.148373
O	2.453014	2.170427	1.791998
N	-2.960685	-1.526589	0.424154
N	-1.734062	-1.934057	0.710887
C	-0.919278	-1.295058	-0.109000
C	0.530995	-1.478194	-0.049526
C	-1.658446	-0.442014	-0.953148
C	-2.961913	-0.615240	-0.566264
C	1.370663	-0.369856	-0.154511
C	1.120339	-2.717176	0.139847
C	2.748773	-0.478228	-0.054725
C	2.490113	-2.858480	0.248160
C	3.300695	-1.743494	0.154876
C	-4.078109	-2.013139	1.195417
C	3.099649	1.803653	-0.501212
C	-4.523375	1.108809	-0.618043
C	2.314183	2.443150	0.636783
C	0.578756	3.997599	1.063585
C	-0.621370	3.130671	1.381786
H	0.902491	0.592252	-0.301746
H	2.921909	-3.838147	0.398591
H	-3.848180	-3.025495	1.512656
H	-4.977265	-2.025819	0.585415
H	-4.249612	-1.393116	2.073882
H	3.964766	2.434046	-0.720190
H	2.489455	1.764188	-1.410626
H	-5.427291	1.377767	-1.162074
H	0.273204	4.907757	0.549244
H	1.111276	4.281429	1.972516
H	-1.322341	3.693443	1.998968
H	-1.146016	2.828513	0.475624
H	-0.337360	2.237459	1.936335

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	1.703697
Cl2	C20	1.717552
F3	C17	1.333169
F4	C23	1.340580
F5	C23	1.347479
O6	C22	1.395481
O6	C18	1.346339
O7	C23	1.366087
O7	C15	1.351830
O8	C24	1.329899
O8	C25	1.433509
O9	C24	1.195062
N10	C15	1.345915
N10	N11	1.323952
N10	C21	1.442295
N11	C12	1.320760
C12	C14	1.409482
C12	C13	1.463000
C13	C16	1.394445
C13	C17	1.385014
C14	C15	1.370661
C16	C18	1.385961
C16	H27	1.080053
C17	C19	1.381296
C18	C20	1.396227
C19	C20	1.381644
C19	H28	1.081122
C21	H30	1.086621
C21	H29	1.085529
C21	H31	1.088826
C22	H32	1.092600
C22	H33	1.095869
C22	C24	1.523465
C23	H34	1.088748
C25	H35	1.089172
C25	H36	1.091005
C25	C26	1.514305
C26	H38	1.089808
C26	H39	1.089043
C26	H37	1.090406

Total SCF energy

	Value	Units
Total Energy	-2209.90276860	Eh
Nuclear Repulsion	2845.57464270	Eh
Electronic Energy	-5055.47741131	Eh
One Electron Energy	-8702.63580224	Eh
Two Electron Energy	3647.15839094	Eh
Potential Energy	-4413.69219832	Eh
Kinetic Energy	2203.78942972	Eh
Virial Ratio	2.00277401
Dispersion correction	-0.021918524	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.81679	4.63353	-2.18326
y	15.85223	-14.82400	1.02822
z	10.07557	-10.60400	-0.52843
μ [Debye]			6.27938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.9027686	Eh
Final Single Point Energy	-2209.92468713
Nuclear Repulsion	2845.5746427	Eh
Dispersion correction	-0.021918524	Eh

Report data

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