butafenacil_CONF408_octanol

Title:	butafenacil_CONF408_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364889
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_CONF408_octanol
Cl	3.336549	-2.289078	0.600115
F	-6.628240	1.380818	-0.208150
F	-6.639780	0.495501	-2.158620
F	-7.186329	-0.685241	-0.460409
O	3.463539	0.196405	-0.947848
O	4.851885	1.158267	1.117181
O	-2.601972	-0.830885	1.842103
O	-1.987331	-0.760096	-2.639676
O	5.240039	3.070084	0.030015
O	2.164023	1.720438	0.044453
N	-2.300792	-0.795908	-0.393505
N	-4.416719	-0.370828	0.546785
C	4.512755	1.144987	-1.222649
C	-0.931140	-1.147688	-0.188256
C	-4.897932	-0.140169	-0.718927
C	-3.081122	-0.672747	0.742736
C	4.111392	2.076040	-2.352993
C	5.716825	0.298550	-1.620893
C	1.391542	-0.512963	-0.131847
C	0.050458	-0.184633	-0.313483
C	-2.739990	-0.615374	-1.700015
C	-4.129339	-0.244409	-1.813141
C	4.881370	1.921547	0.042298
C	-0.595820	-2.450638	0.138827
C	2.375146	0.589890	-0.316669
C	1.718047	-1.819850	0.229520
C	-5.260330	-0.307427	1.743648
C	0.727440	-2.781579	0.364549
C	-6.351513	0.264851	-0.883672
C	5.207527	1.761547	2.375065
C	5.159064	0.690850	3.408356
C	4.392286	0.756670	4.487994
H	3.811889	1.487580	-3.220425
H	3.292633	2.741956	-2.087802
H	4.959690	2.689726	-2.651692
H	6.576950	0.940444	-1.809045
H	5.987495	-0.417299	-0.845260
H	5.502723	-0.250396	-2.538467
H	-0.221129	0.832139	-0.566594
H	-4.508452	-0.059495	-2.805464
H	-1.362138	-3.208910	0.233000
H	-6.110852	-0.975674	1.652502
H	-4.677417	-0.637288	2.593791
H	-5.593244	0.708022	1.940279
H	0.987556	-3.791019	0.651648
H	4.512679	2.571103	2.607779
H	6.214337	2.181243	2.302367
H	5.823587	-0.155367	3.262441
H	4.410419	-0.021422	5.240286
H	3.720935	1.589061	4.664246

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	1.725417
F2	C29	1.333525
F3	C29	1.327324
F4	C29	1.333696
O5	C25	1.318263
O5	C13	1.440895
O6	C23	1.318651
O6	C30	1.439688
O7	C16	1.209628
O8	C21	1.212602
O9	C23	1.203300
O10	C25	1.205455
N11	C21	1.390128
N11	C14	1.428924
N11	C16	1.383881
N12	C27	1.465667
N12	C15	1.373607
N12	C16	1.383247
C13	C18	1.524742
C13	C23	1.529383
C13	C17	1.518430
C14	C24	1.384594
C14	C20	1.380830
C15	C29	1.517920
C15	C22	1.341233
C17	H35	1.088780
C17	H34	1.088180
C17	H33	1.090149
C18	H36	1.089607
C18	H37	1.089637
C18	H38	1.090469
C19	C26	1.394685
C19	C20	1.392587
C19	C25	1.489269
C20	H39	1.082428
C21	C22	1.442464
C22	H40	1.078251
C24	C28	1.382566
C24	H41	1.082168
C26	C28	1.387248
C27	H44	1.086569
C27	H43	1.082284
C27	H42	1.085472
C28	H45	1.081229
C30	H46	1.091948
C30	H47	1.093205
C30	C31	1.488768
C31	H48	1.085802
C31	C32	1.325858
C32	H49	1.082451
C32	H50	1.083814

Solvation input


CPCM Dielectric	-0.04597364Eh
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	-2093.81567196	Eh
Nuclear Repulsion	3492.12211828	Eh
Electronic Energy	-5585.93779025	Eh
One Electron Energy	-9821.92087882	Eh
Two Electron Energy	4235.98308857	Eh
Potential Energy	-4180.62742548	Eh
Kinetic Energy	2086.81175352	Eh
Virial Ratio	2.00335628
Dispersion correction	-0.027394647	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.01750	-47.57934	-1.56184
y	8.20040	-9.65158	-1.45119
z	9.98339	-9.36744	0.61595
μ [Debye]			5.64067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81567196	Eh
Final Single Point Energy	-2093.84306661
CPCM Dielectric	-0.04597364	Eh
Nuclear Repulsion	3492.12211828	Eh
Dispersion correction	-0.027394647	Eh

Report data

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