butafenacil_CONF69_octanol

Title:	butafenacil_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364823
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_CONF69_octanol
Cl	3.449734	-3.330150	-0.404287
F	-6.650256	0.054032	0.307991
F	-5.770586	2.027164	0.288971
F	-6.230401	1.027414	-1.550423
O	3.846467	-0.349988	-0.228514
O	3.444985	2.265956	-0.385829
O	-2.118343	-1.304898	1.847027
O	-1.772396	-0.546911	-2.598939
O	4.869285	2.627730	1.303120
O	2.679769	0.237577	1.583704
N	-1.944582	-0.909394	-0.367763
N	-3.831454	-0.197158	0.842479
C	4.944071	0.519477	0.125617
C	-0.643627	-1.496806	-0.357225
C	-4.388010	0.225055	-0.339160
C	-2.605950	-0.836933	0.844152
C	5.799343	0.608532	-1.132248
C	5.741997	-0.057208	1.281694
C	1.714781	-1.285111	0.059674
C	0.431109	-0.750928	0.083683
C	-2.431496	-0.450046	-1.585499
C	-3.752889	0.120333	-1.515947
C	4.407277	1.917940	0.448729
C	-0.463385	-2.794390	-0.803840
C	2.799198	-0.403917	0.570575
C	1.892060	-2.587351	-0.399890
C	-4.493265	-0.081417	2.145652
C	0.807298	-3.342113	-0.819904
C	-5.773560	0.838115	-0.318089
C	2.767867	3.522209	-0.186479
C	1.741747	3.410546	0.893169
C	0.437714	3.408500	0.647243
H	5.227901	0.955679	-1.992683
H	6.626394	1.299157	-0.969838
H	6.221401	-0.368678	-1.368819
H	5.189877	-0.073669	2.219144
H	6.045549	-1.076231	1.041358
H	6.648995	0.525415	1.436403
H	0.277984	0.263618	0.431661
H	-4.192355	0.459163	-2.440339
H	-1.307837	-3.383928	-1.135848
H	-3.736488	-0.084278	2.921253
H	-5.025853	0.858650	2.230735
H	-5.170765	-0.914791	2.320470
H	0.950962	-4.358993	-1.157862
H	2.300398	3.739625	-1.145580
H	3.493347	4.309127	0.027129
H	2.100962	3.334898	1.914247
H	-0.286943	3.337319	1.448512
H	0.044171	3.485068	-0.360024

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	1.725722
F2	C29	1.332426
F3	C29	1.335054
F4	C29	1.327850
O5	C13	1.444338
O5	C25	1.318417
O6	C30	1.440972
O6	C23	1.320458
O7	C16	1.209343
O8	C21	1.212789
O9	C23	1.203012
O10	C25	1.205076
N11	C21	1.389592
N11	C14	1.427462
N11	C16	1.382533
N12	C27	1.466168
N12	C16	1.382452
N12	C15	1.372694
C13	C18	1.518475
C13	C23	1.532399
C13	C17	1.523695
C14	C20	1.380504
C14	C24	1.384080
C15	C29	1.515267
C15	C22	1.341333
C17	H33	1.089681
C17	H34	1.089657
C17	H35	1.090430
C18	H38	1.089050
C18	H36	1.088081
C18	H37	1.090098
C19	C26	1.392284
C19	C25	1.487778
C19	C20	1.390590
C20	H39	1.083439
C21	C22	1.440920
C22	H40	1.078164
C24	C28	1.383797
C24	H41	1.082074
C26	C28	1.386646
C27	H43	1.083797
C27	H42	1.083640
C27	H44	1.088154
C28	H45	1.081157
C30	H47	1.091416
C30	C31	1.493664
C30	H46	1.088886
C31	H48	1.085061
C31	C32	1.327021
C32	H49	1.082694
C32	H50	1.084124

Solvation input


CPCM Dielectric	-0.04645047Eh
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	-2093.81524522	Eh
Nuclear Repulsion	3567.07838299	Eh
Electronic Energy	-5660.89362821	Eh
One Electron Energy	-9971.50223056	Eh
Two Electron Energy	4310.60860235	Eh
Potential Energy	-4180.64201092	Eh
Kinetic Energy	2086.82676570	Eh
Virial Ratio	2.00334885
Dispersion correction	-0.028897444	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.74936	-38.71914	-1.96978
y	13.42806	-13.40527	0.02280
z	6.54434	-7.23567	-0.69133
μ [Debye]			5.30652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81524522	Eh
Final Single Point Energy	-2093.84414267
CPCM Dielectric	-0.04645047	Eh
Nuclear Repulsion	3567.07838299	Eh
Dispersion correction	-0.028897444	Eh

Report data

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