Triflumezopyrim_CONF8_gas

Title:	Triflumezopyrim_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352487
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H13F3N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
Triflumezopyrim_CONF8_gas
F	4.790124	1.667346	-2.213156
F	3.343658	2.917493	-1.227211
F	5.314859	2.680885	-0.392429
O	-0.022269	1.343997	1.103308
O	0.882940	-3.198482	0.265295
N	-1.686560	-0.188836	0.995549
N	-1.248899	-2.433217	0.600157
N	-3.552751	1.608841	-2.358881
N	-5.453079	1.982039	-1.005978
C	-2.138421	-1.440157	0.832205
C	0.622973	-0.879979	0.672384
C	-2.630439	0.897035	1.217739
C	-0.291425	0.172533	0.933685
C	0.227866	-2.205881	0.493787
C	2.061543	-0.562261	0.581103
C	-3.506337	-1.773957	0.893982
C	-1.650809	-3.717754	0.439087
C	-3.414314	1.256631	-0.011800
C	2.503390	0.550658	-0.134706
C	-3.907187	-3.071137	0.733638
C	3.016280	-1.366976	1.199611
C	-2.960361	-4.074039	0.501126
C	3.853392	0.849143	-0.221232
C	4.366784	-1.073596	1.101532
C	4.795628	0.033297	0.392668
C	-2.858063	1.269238	-1.286044
C	-4.746323	1.636682	0.057763
C	4.319752	2.031842	-1.011555
C	-4.817271	1.949417	-2.165577
H	-2.032348	1.747901	1.540102
H	-3.296877	0.649206	2.047235
H	-4.241981	-1.004882	1.057501
H	-0.843550	-4.410858	0.259001
H	1.782330	1.187097	-0.624478
H	-4.960047	-3.312195	0.785550
H	2.706435	-2.231613	1.768215
H	-3.243865	-5.106569	0.367939
H	5.090242	-1.712945	1.589256
H	5.851926	0.257800	0.328141
H	-1.821092	0.993299	-1.450257
H	-5.265978	1.661192	1.012978
H	-5.387073	2.229428	-3.043992

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C28	1.340877
F2	C28	1.335532
F3	C28	1.339706
O4	C13	1.213897
O5	C14	1.211027
N6	C12	1.455813
N6	C10	1.340397
N6	C13	1.442504
N7	C14	1.497942
N7	C10	1.353242
N7	C17	1.355548
N8	C26	1.322460
N8	C29	1.323771
N9	C27	1.322997
N9	C29	1.322870
C10	C16	1.409409
C11	C13	1.418515
C11	C14	1.394999
C11	C15	1.476063
C12	C18	1.501844
C12	H30	1.088854
C12	H31	1.092530
C15	C21	1.393428
C15	C19	1.395063
C16	H32	1.076748
C16	C20	1.367138
C17	C22	1.358571
C17	H33	1.079116
C18	C27	1.386912
C18	C26	1.390421
C19	C23	1.385311
C19	H34	1.079286
C20	H35	1.081350
C20	C22	1.398697
C21	C24	1.385479
C21	H36	1.080237
C22	H37	1.078996
C23	C28	1.496957
C23	C25	1.389348
C24	H38	1.081681
C24	C25	1.382609
C25	H39	1.081818
C26	H40	1.085549
C27	H41	1.087694
C29	H42	1.083833

Total SCF energy

	Value	Units
Total Energy	-1439.10058174	Eh
Nuclear Repulsion	2682.84507134	Eh
Electronic Energy	-4121.94565308	Eh
One Electron Energy	-7300.14814915	Eh
Two Electron Energy	3178.20249607	Eh
Potential Energy	-2872.69573825	Eh
Kinetic Energy	1433.59515651	Eh
Virial Ratio	2.00384029
Dispersion correction	-0.021188964	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.21437	23.82775	-3.38662
y	-15.21118	12.91428	-2.29691
z	9.02455	-7.65981	1.36474
μ [Debye]			10.96440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1439.10058174	Eh
Final Single Point Energy	-1439.12177071
Nuclear Repulsion	2682.84507134	Eh
Dispersion correction	-0.021188964	Eh

Report data

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