butafenacil_CONF833_octanol

Title:	butafenacil_CONF833_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364781
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_CONF833_octanol
Cl	3.199353	-2.836140	-0.598971
F	-6.653855	1.432410	0.024769
F	-7.116337	-0.197951	-1.284482
F	-7.040020	-0.533901	0.829605
O	2.203628	1.147660	0.188307
O	5.525511	2.294667	0.035443
O	-2.191985	-0.550662	1.786669
O	-2.593429	-1.294760	-2.661765
O	4.673411	0.597514	1.215733
O	3.353984	0.051149	-1.386462
N	-2.391486	-0.923090	-0.433556
N	-4.198617	-0.099642	0.827482
C	3.170567	2.211985	0.249524
C	-1.033621	-1.364045	-0.470499
C	-4.989475	-0.208893	-0.288354
C	-2.885325	-0.529155	0.795673
C	2.784365	3.021497	1.483257
C	3.110435	3.077653	-0.999410
C	1.316588	-0.865097	-0.566259
C	-0.007158	-0.439998	-0.499899
C	-3.117448	-0.963813	-1.619248
C	-4.508108	-0.610757	-1.474513
C	4.536496	1.582442	0.539119
C	-0.760940	-2.721082	-0.484054
C	2.408598	0.142088	-0.649125
C	1.583326	-2.233893	-0.582907
C	-4.664914	0.380720	2.131203
C	0.550351	-3.156918	-0.533594
C	-6.463295	0.126566	-0.175193
C	6.872158	1.895742	0.354557
C	7.246973	2.318172	1.735352
C	7.699166	1.481547	2.659305
H	3.511033	3.815537	1.652912
H	1.808683	3.486496	1.337953
H	2.743910	2.397882	2.376423
H	3.492675	2.583449	-1.889859
H	2.075240	3.367097	-1.184228
H	3.679156	3.994353	-0.850596
H	-0.238625	0.617226	-0.493381
H	-5.130110	-0.691088	-2.351742
H	-1.567271	-3.442026	-0.448673
H	-4.974682	-0.446372	2.767322
H	-3.855741	0.914105	2.618236
H	-5.478942	1.085520	2.022512
H	0.766787	-4.216220	-0.530152
H	7.483303	2.412556	-0.385546
H	6.998736	0.821745	0.208874
H	7.160824	3.378371	1.954024
H	7.999749	1.832061	3.638350
H	7.796234	0.418567	2.471352

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	1.724675
F2	C29	1.334738
F3	C29	1.327515
F4	C29	1.333584
O5	C13	1.439273
O5	C25	1.324568
O6	C30	1.440289
O6	C23	1.318751
O7	C16	1.209651
O8	C21	1.212833
O9	C23	1.202762
O10	C25	1.202369
N11	C14	1.428147
N11	C21	1.390879
N11	C16	1.382051
N12	C16	1.382110
N12	C27	1.465561
N12	C15	1.372036
C13	C23	1.531650
C13	C18	1.520800
C13	C17	1.525306
C14	C24	1.384228
C14	C20	1.381432
C15	C29	1.515745
C15	C22	1.341709
C17	H34	1.090547
C17	H33	1.089646
C17	H35	1.090082
C18	H36	1.087770
C18	H37	1.090671
C18	H38	1.089003
C19	C26	1.394643
C19	C20	1.391911
C19	C25	1.487876
C20	H39	1.082286
C21	C22	1.442058
C22	H40	1.078365
C24	H41	1.082212
C24	C28	1.382712
C26	C28	1.386162
C27	H43	1.084648
C27	H44	1.082219
C27	H42	1.088432
C28	H45	1.081192
C30	H47	1.091199
C30	H46	1.090113
C30	C31	1.491820
C31	H48	1.085938
C31	C32	1.325937
C32	H49	1.082469
C32	H50	1.083824

Solvation input


CPCM Dielectric	-0.05088076Eh
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	-2093.81549259	Eh
Nuclear Repulsion	3460.14665267	Eh
Electronic Energy	-5553.96214526	Eh
One Electron Energy	-9758.44427248	Eh
Two Electron Energy	4204.48212723	Eh
Potential Energy	-4180.63255656	Eh
Kinetic Energy	2086.81706398	Eh
Virial Ratio	2.00335364
Dispersion correction	-0.026702581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.53182	-49.41727	-1.88545
y	24.27917	-22.29103	1.98814
z	13.43649	-12.26101	1.17548
μ [Debye]			7.57839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81549259	Eh
Final Single Point Energy	-2093.84219517
CPCM Dielectric	-0.05088076	Eh
Nuclear Repulsion	3460.14665267	Eh
Dispersion correction	-0.026702581	Eh

Report data

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