butafenacil_CONF844_octanol

Title:	butafenacil_CONF844_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364779
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_CONF844_octanol
Cl	3.168348	-2.879845	-0.788667
F	-7.265081	-0.415248	-0.089887
F	-6.475210	0.889658	1.437520
F	-6.570833	1.544589	-0.600078
O	2.259606	1.085400	-0.029250
O	5.459906	2.033987	1.060025
O	-2.664437	-2.240814	1.460542
O	-2.124139	0.384629	-2.186488
O	4.888513	0.973066	-0.824754
O	3.242099	-0.532441	1.165577
N	-2.399865	-0.939449	-0.367642
N	-4.458636	-1.035789	0.765501
C	3.175986	2.090123	0.445239
C	-1.051578	-1.397603	-0.474729
C	-4.929749	-0.051736	-0.066883
C	-3.145283	-1.455061	0.676385
C	2.888549	2.433531	1.898063
C	2.933635	3.299859	-0.451247
C	1.295612	-1.025893	-0.112570
C	-0.021141	-0.583967	-0.043893
C	-2.846620	-0.002869	-1.292915
C	-4.195155	0.457490	-1.067262
C	4.599548	1.603476	0.158248
C	-0.786025	-2.644467	-1.013535
C	2.380091	-0.155160	0.417026
C	1.554530	-2.290279	-0.637082
C	-5.245738	-1.650267	1.838272
C	0.520975	-3.090363	-1.098027
C	-6.324281	0.493788	0.172649
C	6.858975	1.772312	0.838526
C	7.432129	2.719020	-0.161814
C	8.066765	2.328874	-1.258669
H	3.442249	3.323552	2.193418
H	1.827775	2.662510	2.007509
H	3.140342	1.634062	2.591840
H	3.065713	3.052656	-1.504639
H	1.921827	3.679653	-0.306365
H	3.630511	4.098369	-0.197744
H	-0.244808	0.390048	0.372212
H	-4.569028	1.227758	-1.722869
H	-1.591954	-3.272778	-1.369364
H	-6.286923	-1.741045	1.554704
H	-4.879492	-2.656649	2.006466
H	-5.157333	-1.087826	2.765841
H	0.733120	-4.061065	-1.524344
H	7.014042	0.731507	0.549709
H	7.314561	1.924051	1.817275
H	7.333708	3.776432	0.064771
H	8.505626	3.045563	-1.940890
H	8.182241	1.281229	-1.511681

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	1.724811
F2	C29	1.334307
F3	C29	1.333938
F4	C29	1.327433
O5	C13	1.440264
O5	C25	1.323884
O6	C30	1.440462
O6	C23	1.318619
O7	C16	1.209761
O8	C21	1.212686
O9	C23	1.203001
O10	C25	1.202384
N11	C21	1.390289
N11	C16	1.382569
N11	C14	1.428023
N12	C27	1.465589
N12	C16	1.381531
N12	C15	1.372287
C13	C17	1.520278
C13	C18	1.525084
C13	C23	1.531574
C14	C24	1.384016
C14	C20	1.381819
C15	C29	1.516473
C15	C22	1.341528
C17	H33	1.089016
C17	H34	1.090711
C17	H35	1.088061
C18	H38	1.089733
C18	H36	1.090041
C18	H37	1.090408
C19	C26	1.393134
C19	C20	1.390631
C19	C25	1.488201
C20	H39	1.082532
C21	C22	1.442705
C22	H40	1.078385
C24	C28	1.383550
C24	H41	1.082086
C26	C28	1.385944
C27	H44	1.088366
C27	H42	1.082921
C27	H43	1.084080
C28	H45	1.081210
C30	H46	1.091209
C30	H47	1.090199
C30	C31	1.491791
C31	H48	1.085886
C31	C32	1.325921
C32	H49	1.082436
C32	H50	1.083933

Solvation input


CPCM Dielectric	-0.05113576Eh
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	-2093.81559150	Eh
Nuclear Repulsion	3457.17544739	Eh
Electronic Energy	-5550.99103889	Eh
One Electron Energy	-9752.48945112	Eh
Two Electron Energy	4201.49841223	Eh
Potential Energy	-4180.63283901	Eh
Kinetic Energy	2086.81724752	Eh
Virial Ratio	2.00335360
Dispersion correction	-0.026743197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.03516	-48.22547	-2.19031
y	19.22225	-17.99336	1.22889
z	6.04601	-4.91070	1.13530
μ [Debye]			7.00565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.8155915	Eh
Final Single Point Energy	-2093.84233469
CPCM Dielectric	-0.05113576	Eh
Nuclear Repulsion	3457.17544739	Eh
Dispersion correction	-0.026743197	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License