butafenacil_CONF553_octanol

Title:	butafenacil_CONF553_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364862
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_CONF553_octanol
Cl	3.429238	-3.623762	0.438527
F	-5.565182	1.374668	-2.367785
F	-6.450675	0.408071	-0.675438
F	-5.378747	2.269595	-0.432123
O	3.110701	0.287971	-0.999252
O	2.727356	2.102870	0.821675
O	-1.946676	-0.530167	1.761735
O	-1.554523	-1.327516	-2.675278
O	4.915409	2.592956	0.926260
O	3.930008	-0.634715	0.868196
N	-1.761006	-0.939939	-0.451651
N	-3.659798	0.132045	0.425855
C	4.055024	1.377271	-0.973911
C	-0.506475	-1.579199	-0.217826
C	-4.100860	0.333929	-0.858094
C	-2.425428	-0.444908	0.653335
C	3.562433	2.347493	-2.042212
C	5.463025	0.904700	-1.290851
C	1.886290	-1.438704	-0.045392
C	0.654265	-0.832475	-0.267316
C	-2.197459	-0.844136	-1.767543
C	-3.432673	-0.120311	-1.929037
C	3.973619	2.078105	0.385531
C	-0.459396	-2.940169	0.027252
C	3.098557	-0.579430	0.000252
C	1.927292	-2.807785	0.207854
C	-4.385513	0.557204	1.626465
C	0.762080	-3.557999	0.232971
C	-5.386586	1.104940	-1.080619
C	2.402780	2.595722	2.135744
C	1.736113	1.491696	2.885343
C	0.456197	1.511319	3.232878
H	4.199086	3.231344	-2.064416
H	3.610624	1.876351	-3.024511
H	2.536387	2.668420	-1.863239
H	6.117328	1.762567	-1.439363
H	5.895925	0.282579	-0.510964
H	5.454145	0.336968	-2.221667
H	0.597033	0.231493	-0.456522
H	-3.781894	0.040804	-2.936340
H	-1.369531	-3.524724	0.054141
H	-4.161236	-0.132264	2.432813
H	-4.092060	1.559661	1.932106
H	-5.456429	0.516109	1.471918
H	0.803664	-4.623361	0.412299
H	1.736562	3.448636	2.002388
H	3.303115	2.937759	2.647473
H	2.357864	0.640753	3.146219
H	0.010835	0.693359	3.783924
H	-0.194102	2.341364	2.981284

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	1.724781
F2	C29	1.327195
F3	C29	1.334947
F4	C29	1.333053
O5	C25	1.323458
O5	C13	1.441861
O6	C23	1.320608
O6	C30	1.440496
O7	C16	1.210381
O8	C21	1.212850
O9	C23	1.201844
O10	C25	1.203202
N11	C14	1.427297
N11	C21	1.389691
N11	C16	1.381125
N12	C15	1.372522
N12	C27	1.465908
N12	C16	1.381409
C13	C18	1.518631
C13	C23	1.531626
C13	C17	1.524875
C14	C24	1.383661
C14	C20	1.381073
C15	C29	1.515608
C15	C22	1.341539
C17	H34	1.090508
C17	H35	1.089860
C17	H33	1.089501
C18	H38	1.090329
C18	H37	1.087502
C18	H36	1.089084
C19	C25	1.486616
C19	C26	1.392910
C19	C20	1.390917
C20	H39	1.082175
C21	C22	1.440749
C22	H40	1.078227
C24	C28	1.384210
C24	H41	1.082023
C26	C28	1.386063
C27	H44	1.082790
C27	H43	1.088325
C27	H42	1.084372
C28	H45	1.081149
C30	C31	1.491716
C30	H46	1.090455
C30	H47	1.090623
C31	H48	1.085695
C31	C32	1.326405
C32	H50	1.084049
C32	H49	1.082154

Solvation input


CPCM Dielectric	-0.04678676Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.81459084	Eh
Nuclear Repulsion	3603.30135610	Eh
Electronic Energy	-5697.11594694	Eh
One Electron Energy	-10043.71797782	Eh
Two Electron Energy	4346.60203088	Eh
Potential Energy	-4180.64539751	Eh
Kinetic Energy	2086.83080667	Eh
Virial Ratio	2.00334660
Dispersion correction	-0.029560920	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.21537	-31.58898	-3.37361
y	15.05178	-14.13991	0.91188
z	9.19830	-9.38320	-0.18489
μ [Debye]			8.89518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81459084	Eh
Final Single Point Energy	-2093.84415176
CPCM Dielectric	-0.04678676	Eh
Nuclear Repulsion	3603.3013561	Eh
Dispersion correction	-0.029560920	Eh

Report data

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