butafenacil_CONF255_water

Title:	butafenacil_CONF255_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364720
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_CONF255_water
Cl	3.361453	-3.167852	-1.517881
F	-5.805369	2.122021	0.107362
F	-6.671255	0.170961	-0.055356
F	-5.918030	0.874042	1.842622
O	2.753149	0.148549	1.236494
O	3.552188	2.269083	-0.126770
O	-2.296162	-2.404243	1.094171
O	-1.453259	1.023883	-1.743298
O	5.609474	2.134299	0.737034
O	4.077892	-0.553911	-0.415764
N	-1.884486	-0.707921	-0.342552
N	-3.970654	-0.916416	0.723786
C	3.801698	0.952143	1.813948
C	-0.604675	-1.278316	-0.621088
C	-4.330468	0.296875	0.193337
C	-2.693682	-1.404989	0.535700
C	4.827215	0.077763	2.514811
C	3.098537	1.865483	2.811572
C	1.792807	-1.236684	-0.372271
C	0.533413	-0.708849	-0.086673
C	-2.221668	0.484738	-0.969664
C	-3.519792	0.996982	-0.615158
C	4.444242	1.827480	0.737703
C	-0.516255	-2.392442	-1.438122
C	3.002918	-0.535657	0.129667
C	1.869031	-2.376237	-1.177083
C	-4.837334	-1.739809	1.575237
C	0.720770	-2.949932	-1.701311
C	-5.694756	0.868292	0.528614
C	3.997872	3.019194	-1.254954
C	2.907604	3.081168	-2.266622
C	1.719684	2.495007	-2.195725
H	5.412545	-0.532015	1.830144
H	5.514807	0.697007	3.087831
H	4.318946	-0.581240	3.218076
H	2.654137	1.271402	3.610059
H	3.819559	2.546179	3.262462
H	2.315073	2.458045	2.340052
H	0.441735	0.165570	0.542622
H	-3.806318	1.949566	-1.031158
H	-1.406471	-2.833972	-1.865883
H	-5.879654	-1.611456	1.310881
H	-4.602430	-2.784656	1.403399
H	-4.689888	-1.512777	2.629393
H	0.791147	-3.832364	-2.321340
H	4.883731	2.553791	-1.696885
H	4.286026	4.026705	-0.941728
H	3.166218	3.672274	-3.138787
H	1.007548	2.606002	-3.002064
H	1.404276	1.895767	-1.351687

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	1.723404
F2	C29	1.327225
F3	C29	1.334482
F4	C29	1.332855
O5	C13	1.441760
O5	C25	1.324986
O6	C23	1.318365
O6	C30	1.426219
O7	C16	1.211784
O8	C21	1.216404
O9	C23	1.204950
O10	C25	1.205569
N11	C21	1.389027
N11	C16	1.382761
N11	C14	1.428583
N12	C27	1.467678
N12	C16	1.380122
N12	C15	1.372194
C13	C23	1.528850
C13	C17	1.519024
C13	C18	1.524427
C14	C20	1.380267
C14	C24	1.384427
C15	C29	1.516644
C15	C22	1.342017
C17	H34	1.088392
C17	H33	1.087754
C17	H35	1.089589
C18	H38	1.089622
C18	H37	1.089276
C18	H36	1.089956
C19	C25	1.485850
C19	C26	1.397181
C19	C20	1.395080
C20	H39	1.081215
C21	C22	1.439859
C22	H40	1.078225
C24	C28	1.382134
C24	H41	1.081856
C26	C28	1.386522
C27	H44	1.088361
C27	H42	1.082954
C27	H43	1.084626
C28	H45	1.080775
C30	H47	1.093719
C30	H46	1.093915
C30	C31	1.488623
C31	H48	1.084878
C31	C32	1.326561
C32	H50	1.082114
C32	H49	1.081499

Solvation input


CPCM Dielectric	-0.05818832Eh
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	-2093.80667385	Eh
Nuclear Repulsion	3568.09106227	Eh
Electronic Energy	-5661.89773611	Eh
One Electron Energy	-9973.55557645	Eh
Two Electron Energy	4311.65784033	Eh
Potential Energy	-4180.60011045	Eh
Kinetic Energy	2086.79343660	Eh
Virial Ratio	2.00336077
Dispersion correction	-0.029041031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.01571	-34.80227	-3.78656
y	11.05382	-10.96453	0.08929
z	8.08194	-6.93338	1.14856
μ [Debye]			10.06025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80667385	Eh
Final Single Point Energy	-2093.83571488
CPCM Dielectric	-0.05818832	Eh
Nuclear Repulsion	3568.09106227	Eh
Dispersion correction	-0.029041031	Eh

Report data

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