pyraflufen-ethyl_CONF96_gas

Title:	pyraflufen-ethyl_CONF96_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362772
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_CONF96_gas
Cl	-1.673269	-0.398574	-2.125348
Cl	4.845373	-1.841879	-0.086900
F	-0.052322	-2.709751	-0.792186
F	-6.019522	0.254363	-1.300113
F	-5.467868	-1.054625	0.339009
O	3.857359	0.455294	1.305395
O	-4.164371	0.645020	-0.259637
O	3.156238	2.301668	-0.461254
O	2.313991	3.651103	1.123513
N	-2.658964	0.317373	1.516650
N	-1.408384	-0.063588	1.745396
C	-0.899271	-0.397890	0.573973
C	0.503059	-0.789101	0.436940
C	-1.852012	-0.210151	-0.442310
C	-2.968082	0.246960	0.210627
C	1.499580	0.000088	1.006333
C	0.884629	-1.917759	-0.263818
C	2.843121	-0.296651	0.839745
C	2.213056	-2.261650	-0.419066
C	3.187600	-1.447849	0.126793
C	-3.525117	0.698808	2.605523
C	3.565563	1.732900	1.794499
C	-4.994801	-0.353809	-0.709563
C	2.927374	2.677770	0.783230
C	2.470445	2.991919	-1.514062
C	1.064482	2.459843	-1.695894
H	1.178153	0.870486	1.562776
H	2.485881	-3.154020	-0.964980
H	-4.271658	-0.069103	2.800298
H	-4.028071	1.637304	2.385239
H	-2.902141	0.823281	3.484945
H	2.925130	1.708341	2.682577
H	4.521027	2.159845	2.106810
H	-4.506654	-1.043473	-1.403489
H	3.072577	2.805645	-2.401882
H	2.466638	4.065807	-1.323011
H	0.435892	2.669570	-0.831218
H	0.604175	2.938790	-2.560517
H	1.064004	1.384416	-1.870321

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	1.702959
Cl2	C20	1.717305
F3	C17	1.335777
F4	C23	1.329916
F5	C23	1.347011
O6	C18	1.345708
O6	C22	1.398801
O7	C15	1.345625
O7	C23	1.374666
O8	C24	1.320065
O8	C25	1.433584
O9	C24	1.199753
N10	N11	1.327180
N10	C15	1.343952
N10	C21	1.442691
N11	C12	1.320298
C12	C14	1.405629
C12	C13	1.462311
C13	C17	1.382218
C13	C16	1.392868
C14	C15	1.371455
C16	C18	1.385968
C16	H27	1.081913
C17	C19	1.380971
C18	C20	1.397220
C19	C20	1.382017
C19	H28	1.081101
C21	H31	1.084885
C21	H30	1.087319
C21	H29	1.088553
C22	H32	1.095190
C22	H33	1.092123
C22	C24	1.524050
C23	H34	1.093370
C25	H35	1.088800
C25	H36	1.090757
C25	C26	1.514232
C26	H39	1.089481
C26	H37	1.089392
C26	H38	1.090342

Total SCF energy

	Value	Units
Total Energy	-2209.90429626	Eh
Nuclear Repulsion	2826.66592165	Eh
Electronic Energy	-5036.57021791	Eh
One Electron Energy	-8664.12956523	Eh
Two Electron Energy	3627.55934732	Eh
Potential Energy	-4413.71296949	Eh
Kinetic Energy	2203.80867323	Eh
Virial Ratio	2.00276595
Dispersion correction	-0.022551466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.26192	-9.65693	-0.39502
y	21.71433	-21.40032	0.31401
z	7.99508	-7.99497	0.00010
μ [Debye]			1.28265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90429626	Eh
Final Single Point Energy	-2209.92684773
Nuclear Repulsion	2826.66592165	Eh
Dispersion correction	-0.022551466	Eh

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