butafenacil_CONF96_water

Title:	butafenacil_CONF96_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364584
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_CONF96_water
Cl	3.377619	-3.218528	-0.463817
F	-6.117747	1.638162	-1.152091
F	-6.758207	-0.116662	-0.107752
F	-6.093153	1.619440	0.989272
O	3.932491	-0.492108	0.300593
O	3.806526	2.075838	-0.132471
O	-2.444282	-1.982423	1.560005
O	-1.450421	0.633295	-1.994042
O	5.115349	2.545737	1.618663
O	2.565894	0.330061	1.862459
N	-1.951901	-0.667913	-0.208598
N	-4.056932	-0.556855	0.832777
C	5.051072	0.288718	0.765337
C	-0.655075	-1.263822	-0.266024
C	-4.448022	0.346284	-0.124292
C	-2.800686	-1.126090	0.779648
C	6.113789	0.133532	-0.316796
C	5.572228	-0.219192	2.098425
C	1.693057	-1.184638	0.267751
C	0.414510	-0.633717	0.334414
C	-2.270071	0.284557	-1.165833
C	-3.619861	0.778282	-1.087867
C	4.650219	1.762207	0.830208
C	-0.478563	-2.462400	-0.935853
C	2.770351	-0.386379	0.911550
C	1.860167	-2.401582	-0.395108
C	-4.923320	-1.058271	1.905774
C	0.778321	-3.035691	-0.988573
C	-5.868359	0.874994	-0.094497
C	3.302450	3.407720	-0.206834
C	2.131832	3.440800	-1.125570
C	1.544961	2.408245	-1.716913
H	6.984793	0.738593	-0.069017
H	6.434136	-0.906730	-0.375701
H	5.748746	0.441664	-1.295961
H	6.513382	0.273637	2.336917
H	4.885689	-0.052591	2.925042
H	5.773563	-1.287494	2.023120
H	0.264642	0.307382	0.846842
H	-3.928148	1.492446	-1.834185
H	-1.315668	-2.957532	-1.409387
H	-5.670259	-0.327521	2.183740
H	-5.407226	-1.987535	1.613461
H	-4.321428	-1.235050	2.789730
H	0.915537	-3.982277	-1.492103
H	4.086701	4.079889	-0.566330
H	3.004879	3.760480	0.784622
H	1.745550	4.441536	-1.288247
H	0.691225	2.567436	-2.361236
H	1.877354	1.384723	-1.601155

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	1.724756
F2	C29	1.327827
F3	C29	1.332436
F4	C29	1.333899
O5	C13	1.441145
O5	C25	1.317200
O6	C30	1.426020
O6	C23	1.317928
O7	C16	1.212142
O8	C21	1.216295
O9	C23	1.204959
O10	C25	1.208022
N11	C14	1.428343
N11	C16	1.380939
N11	C21	1.387346
N12	C15	1.372805
N12	C16	1.380219
N12	C27	1.467436
C13	C18	1.518782
C13	C17	1.524619
C13	C23	1.528418
C14	C20	1.378974
C14	C24	1.384347
C15	C29	1.515843
C15	C22	1.341995
C17	H34	1.090063
C17	H35	1.089480
C17	H33	1.089101
C18	H36	1.088820
C18	H38	1.089714
C18	H37	1.087376
C19	C26	1.395801
C19	C25	1.487366
C19	C20	1.393786
C20	H39	1.081994
C21	C22	1.439367
C22	H40	1.077990
C24	C28	1.382461
C24	H41	1.081728
C26	C28	1.387330
C27	H44	1.083929
C27	H43	1.087724
C27	H42	1.081286
C28	H45	1.080924
C30	H47	1.093606
C30	C31	1.488461
C30	H46	1.093663
C31	C32	1.326753
C31	H48	1.084965
C32	H50	1.082350
C32	H49	1.081369

Solvation input


CPCM Dielectric	-0.05616709Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.80668841	Eh
Nuclear Repulsion	3564.10676917	Eh
Electronic Energy	-5657.91345758	Eh
One Electron Energy	-9965.73688359	Eh
Two Electron Energy	4307.82342601	Eh
Potential Energy	-4180.62349405	Eh
Kinetic Energy	2086.81680564	Eh
Virial Ratio	2.00334954
Dispersion correction	-0.029604349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.22497	-41.25000	-2.02503
y	8.20481	-8.80334	-0.59853
z	2.97523	-3.82725	-0.85202
μ [Debye]			5.78778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80668841	Eh
Final Single Point Energy	-2093.83629276
CPCM Dielectric	-0.05616709	Eh
Nuclear Repulsion	3564.10676917	Eh
Dispersion correction	-0.029604349	Eh

Report data

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