butafenacil_CONF208_octanol

Title:	butafenacil_CONF208_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364932
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_CONF208_octanol
Cl	3.381992	-3.501290	0.664185
F	-6.307578	0.946147	0.042261
F	-5.302278	2.360237	-1.245253
F	-6.132798	0.560050	-2.056111
O	2.932760	0.348622	-1.147895
O	2.756887	2.143276	0.745092
O	-1.668668	0.130756	1.659464
O	-2.029963	-2.016427	-2.306432
O	4.944698	2.618749	0.602912
O	3.944814	-0.558014	0.629288
N	-1.836679	-0.912670	-0.335451
N	-3.461855	0.638557	0.360204
C	3.863976	1.447707	-1.209358
C	-0.576107	-1.536436	-0.091700
C	-4.177710	0.347416	-0.774061
C	-2.287677	-0.036010	0.632893
C	3.246174	2.437934	-2.190388
C	5.227631	0.991586	-1.697610
C	1.824910	-1.383837	-0.057910
C	0.580831	-0.816733	-0.316097
C	-2.498563	-1.223599	-1.517306
C	-3.753066	-0.535868	-1.690005
C	3.943153	2.118453	0.164987
C	-0.516674	-2.841593	0.362229
C	3.027924	-0.516872	-0.148589
C	1.878679	-2.703997	0.389895
C	-3.896553	1.597806	1.380579
C	0.715391	-3.431485	0.586330
C	-5.493278	1.060790	-1.006411
C	2.627928	2.550197	2.121556
C	1.970082	1.436046	2.864020
C	2.547080	0.802430	3.876038
H	3.860869	3.335687	-2.248499
H	3.200581	1.999623	-3.187848
H	2.238804	2.732194	-1.896022
H	5.855298	1.855351	-1.911445
H	5.752719	0.361612	-0.983221
H	5.110517	0.435629	-2.628213
H	0.511722	0.204520	-0.666344
H	-4.319206	-0.759667	-2.579981
H	-1.423452	-3.404003	0.541645
H	-4.373953	2.459932	0.930375
H	-4.566538	1.131768	2.100294
H	-3.023096	1.963331	1.907668
H	0.767421	-4.457604	0.922931
H	2.013113	3.452093	2.124941
H	3.599173	2.795173	2.550683
H	0.971925	1.154389	2.541738
H	2.041302	0.003435	4.402895
H	3.543354	1.057169	4.218636

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	1.723619
F2	C29	1.332644
F3	C29	1.334949
F4	C29	1.327251
O5	C13	1.441849
O5	C25	1.325424
O6	C23	1.320744
O6	C30	1.441134
O7	C16	1.210302
O8	C21	1.212799
O9	C23	1.202151
O10	C25	1.203110
N11	C14	1.427424
N11	C21	1.389802
N11	C16	1.381891
N12	C27	1.466385
N12	C15	1.372504
N12	C16	1.381338
C13	C23	1.531337
C13	C17	1.524680
C13	C18	1.518549
C14	C24	1.383119
C14	C20	1.380881
C15	C29	1.514466
C15	C22	1.341442
C17	H33	1.089581
C17	H35	1.089970
C17	H34	1.090469
C18	H38	1.090333
C18	H37	1.087629
C18	H36	1.088936
C19	C25	1.485629
C19	C26	1.395078
C19	C20	1.391402
C20	H39	1.081853
C21	C22	1.441033
C22	H40	1.078266
C24	C28	1.384261
C24	H41	1.082008
C26	C28	1.386025
C27	H44	1.083678
C27	H42	1.083446
C27	H43	1.088146
C28	H45	1.081170
C30	H46	1.091524
C30	H47	1.089716
C30	C31	1.491760
C31	C32	1.326113
C31	H48	1.086054
C32	H50	1.083894
C32	H49	1.082489

Solvation input


CPCM Dielectric	-0.04675623Eh
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	-2093.81360020	Eh
Nuclear Repulsion	3599.85132356	Eh
Electronic Energy	-5693.66492376	Eh
One Electron Energy	-10036.85361185	Eh
Two Electron Energy	4343.18868809	Eh
Potential Energy	-4180.65202414	Eh
Kinetic Energy	2086.83842394	Eh
Virial Ratio	2.00334246
Dispersion correction	-0.029242121	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.34486	-35.53510	-3.19025
y	16.41873	-15.12268	1.29605
z	8.12864	-8.21090	-0.08226
μ [Debye]			8.75507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.8136002	Eh
Final Single Point Energy	-2093.84284232
CPCM Dielectric	-0.04675623	Eh
Nuclear Repulsion	3599.85132356	Eh
Dispersion correction	-0.029242121	Eh

Report data

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