butafenacil_CONF449_octanol

Title:	butafenacil_CONF449_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364880
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_CONF449_octanol
Cl	3.329819	-3.190162	1.806529
F	-5.855926	1.973817	0.003332
F	-5.662907	1.241292	-1.998991
F	-6.550757	0.005813	-0.472389
O	3.097140	-0.237437	-1.077006
O	3.036046	2.249695	-0.259502
O	-2.118072	-2.332996	-1.265382
O	-1.472565	0.939091	1.789544
O	5.259055	2.462719	-0.477941
O	3.957769	-0.287849	0.989055
N	-1.810845	-0.708208	0.267222
N	-3.780449	-0.796817	-1.017447
C	4.131115	0.636071	-1.574779
C	-0.562983	-1.307426	0.619321
C	-4.215673	0.332429	-0.367622
C	-2.547856	-1.345522	-0.714469
C	3.641605	1.078862	-2.949124
C	5.461089	-0.088760	-1.686824
C	1.839249	-1.282834	0.573102
C	0.619145	-0.734844	0.190286
C	-2.190074	0.444354	0.945853
C	-3.482431	0.957799	0.565051
C	4.229905	1.876634	-0.683267
C	-0.548498	-2.447256	1.405066
C	3.089986	-0.567215	0.203997
C	1.846494	-2.432891	1.357888
C	-4.573256	-1.485118	-2.040482
C	0.658730	-3.021378	1.761418
C	-5.583362	0.890713	-0.715027
C	2.893062	3.339620	0.671321
C	2.223748	2.818293	1.896841
C	1.033698	3.230591	2.312129
H	3.585632	0.221709	-3.620718
H	2.658001	1.545829	-2.901246
H	4.340122	1.795562	-3.380189
H	5.884015	-0.363843	-0.723105
H	5.331199	-0.994736	-2.279424
H	6.185237	0.538505	-2.204699
H	0.594100	0.157125	-0.422401
H	-3.826678	1.846177	1.069677
H	-1.474889	-2.894526	1.740751
H	-4.789371	-0.828035	-2.877067
H	-3.995926	-2.318554	-2.418558
H	-5.492889	-1.882399	-1.620427
H	0.672216	-3.922853	2.358096
H	2.290987	4.104567	0.179754
H	3.868109	3.768395	0.906272
H	2.773120	2.074330	2.465707
H	0.591968	2.848840	3.223143
H	0.461072	3.971004	1.765497

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	1.724816
F2	C29	1.327948
F3	C29	1.333340
F4	C29	1.333332
O5	C13	1.442185
O5	C25	1.322790
O6	C23	1.320625
O6	C30	1.440421
O7	C16	1.209679
O8	C21	1.213012
O9	C23	1.202000
O10	C25	1.203083
N11	C21	1.390235
N11	C16	1.383138
N11	C14	1.428354
N12	C16	1.382808
N12	C27	1.465913
N12	C15	1.373641
C13	C17	1.524634
C13	C18	1.518804
C13	C23	1.530866
C14	C24	1.384492
C14	C20	1.381792
C15	C22	1.341123
C15	C29	1.517546
C17	H34	1.089875
C17	H35	1.089680
C17	H33	1.090359
C18	H36	1.087792
C18	H37	1.090339
C18	H38	1.089057
C19	C25	1.487512
C19	C26	1.392326
C19	C20	1.391221
C20	H39	1.082415
C21	C22	1.441812
C22	H40	1.078132
C24	C28	1.383475
C24	H41	1.082098
C26	C28	1.385618
C27	H43	1.082066
C27	H42	1.085513
C27	H44	1.086280
C28	H45	1.081140
C30	H46	1.090539
C30	H47	1.090764
C30	C31	1.490524
C31	H48	1.085771
C31	C32	1.326150
C32	H50	1.083937
C32	H49	1.082038

Solvation input


CPCM Dielectric	-0.04595200Eh
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	-2093.81442159	Eh
Nuclear Repulsion	3577.03899071	Eh
Electronic Energy	-5670.85341231	Eh
One Electron Energy	-9991.51443140	Eh
Two Electron Energy	4320.66101909	Eh
Potential Energy	-4180.64200092	Eh
Kinetic Energy	2086.82757933	Eh
Virial Ratio	2.00334807
Dispersion correction	-0.028906116	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.85531	-34.25766	-3.40235
y	10.61251	-10.74800	-0.13549
z	-8.73244	7.00745	-1.72498
μ [Debye]			9.70218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81442159	Eh
Final Single Point Energy	-2093.84332771
CPCM Dielectric	-0.045952	Eh
Nuclear Repulsion	3577.03899071	Eh
Dispersion correction	-0.028906116	Eh

Report data

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