butafenacil_CONF116_gas

Title:	butafenacil_CONF116_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365122
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H18ClF3N2O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
butafenacil_CONF116_gas
Cl	3.455780	-3.210312	-0.758996
F	-6.717875	0.112000	-0.981797
F	-6.403479	0.162435	1.137849
F	-5.984137	1.906406	-0.066912
O	3.848723	-0.443135	0.044492
O	3.386434	1.642354	1.599203
O	-1.475201	-0.012479	1.547528
O	-2.508967	-1.740869	-2.524274
O	4.936832	2.869451	0.538141
O	2.685447	1.000486	-1.204997
N	-1.978340	-0.885084	-0.483403
N	-3.564928	0.359083	0.743869
C	4.929508	0.480497	0.238316
C	-0.661792	-1.431208	-0.564033
C	-4.494058	0.086063	-0.231144
C	-2.280551	-0.171943	0.667318
C	5.735094	0.667024	-1.037436
C	5.783474	-0.158608	1.330728
C	1.722702	-1.095375	-0.675406
C	0.426823	-0.591368	-0.668348
C	-2.855582	-1.127285	-1.548451
C	-4.190884	-0.603990	-1.338594
C	4.408066	1.820694	0.767452
C	-0.476389	-2.802036	-0.522416
C	2.803626	-0.069552	-0.672264
C	1.900251	-2.477712	-0.650207
C	-3.851732	1.139419	1.948020
C	0.801848	-3.322905	-0.588504
C	-5.914041	0.573299	-0.033290
C	2.754670	2.808173	2.139155
C	1.743589	3.356413	1.187063
C	1.818633	4.570290	0.662801
H	6.628711	1.252610	-0.830578
H	6.049400	-0.306243	-1.414962
H	5.173131	1.181595	-1.812577
H	6.622544	0.490472	1.578209
H	5.205795	-0.340115	2.236046
H	6.182713	-1.111183	0.982380
H	0.287089	0.479493	-0.721842
H	-4.920679	-0.812295	-2.103447
H	-1.323613	-3.469390	-0.445282
H	-2.916542	1.527890	2.332672
H	-4.493619	1.982160	1.720055
H	-4.309737	0.525631	2.721342
H	0.951133	-4.393072	-0.583830
H	3.495689	3.563864	2.404290
H	2.274399	2.459491	3.054119
H	0.914370	2.701730	0.939309
H	1.062382	4.943544	-0.013943
H	2.646383	5.232981	0.880703

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	C26	1.722849
F2	C29	1.326126
F3	C29	1.334138
F4	C29	1.335372
O5	C13	1.434838
O5	C25	1.321186
O6	C30	1.431715
O6	C23	1.329416
O7	C16	1.203656
O8	C21	1.203685
O9	C23	1.196691
O10	C25	1.201146
N11	C16	1.387105
N11	C14	1.427603
N11	C21	1.400908
N12	C15	1.374217
N12	C27	1.463270
N12	C16	1.391931
C13	C18	1.526787
C13	C17	1.520297
C13	C23	1.532323
C14	C24	1.383935
C14	C20	1.378875
C15	C29	1.514231
C15	C22	1.339602
C17	H34	1.090212
C17	H33	1.088234
C17	H35	1.086936
C18	H36	1.089307
C18	H38	1.090017
C18	H37	1.089155
C19	C25	1.490208
C19	C26	1.393920
C19	C20	1.390459
C20	H39	1.081263
C21	C22	1.449451
C22	H40	1.077493
C24	H41	1.081249
C24	C28	1.381869
C26	C28	1.387317
C27	H44	1.088362
C27	H42	1.083258
C27	H43	1.083605
C28	H45	1.080539
C30	H46	1.091089
C30	C31	1.493094
C30	H47	1.090595
C31	C32	1.324379
C31	H48	1.085171
C32	H49	1.081303
C32	H50	1.082502

Total SCF energy

	Value	Units
Total Energy	-2093.78331592	Eh
Nuclear Repulsion	3554.52749630	Eh
Electronic Energy	-5648.31081222	Eh
One Electron Energy	-9946.06291605	Eh
Two Electron Energy	4297.75210383	Eh
Potential Energy	-4180.69912582	Eh
Kinetic Energy	2086.91580990	Eh
Virial Ratio	2.00329074
Dispersion correction	-0.028492414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.70847	-41.88372	-1.17524
y	17.01206	-17.21168	-0.19962
z	11.33728	-10.01604	1.32124
μ [Debye]			4.52321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78331592	Eh
Final Single Point Energy	-2093.81180833
Nuclear Repulsion	3554.5274963	Eh
Dispersion correction	-0.028492414	Eh

Report data

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