butafenacil_CONF500_octanol

Title:	butafenacil_CONF500_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364868
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_CONF500_octanol
Cl	3.159565	-2.848460	-1.765629
F	-6.789054	0.785801	-0.490684
F	-6.819397	-0.766730	0.983437
F	-6.246966	1.243918	1.528533
O	2.484401	0.197777	1.130902
O	5.250730	2.307693	0.839393
O	-2.058981	-1.860117	1.601032
O	-2.354320	0.264635	-2.382386
O	3.157882	2.704351	0.158841
O	3.682711	-0.108385	-0.729809
N	-2.201819	-0.782268	-0.377970
N	-3.963163	-0.697482	1.177593
C	3.539250	0.951923	1.760664
C	-0.897490	-1.259681	-0.709518
C	-4.713048	-0.023148	0.246543
C	-2.703113	-1.161697	0.852466
C	4.663263	0.024013	2.194672
C	2.884841	1.606191	2.970887
C	1.495465	-1.042826	-0.569211
C	0.218276	-0.592038	-0.244698
C	-2.879207	-0.028432	-1.329069
C	-4.226986	0.323398	-0.954974
C	3.954638	2.072164	0.802041
C	-0.765118	-2.391855	-1.494237
C	2.679402	-0.281047	-0.088837
C	1.620096	-2.183476	-1.363542
C	-4.435917	-1.049397	2.519341
C	0.496232	-2.856381	-1.817610
C	-6.154066	0.314249	0.575134
C	5.773745	3.339537	-0.017631
C	5.846515	2.876080	-1.434205
C	5.302312	3.535478	-2.447245
H	5.208792	-0.415102	1.361799
H	5.376143	0.557928	2.821323
H	4.246732	-0.784687	2.796314
H	2.031446	2.220854	2.684931
H	2.546230	0.844040	3.673390
H	3.605382	2.240375	3.487187
H	0.093273	0.295650	0.361179
H	-4.817359	0.854931	-1.684175
H	-1.640826	-2.919147	-1.849346
H	-5.115434	-0.298881	2.903004
H	-4.916905	-2.025450	2.526302
H	-3.587210	-1.074658	3.193393
H	0.603827	-3.747394	-2.420342
H	6.772261	3.529056	0.376918
H	5.190332	4.256562	0.081480
H	6.408605	1.964772	-1.614398
H	5.410280	3.190131	-3.467387
H	4.732488	4.445349	-2.298321

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	1.724483
F2	C29	1.327230
F3	C29	1.333376
F4	C29	1.334872
O5	C13	1.441542
O5	C25	1.324787
O6	C23	1.317848
O6	C30	1.439700
O7	C16	1.209565
O8	C21	1.212795
O9	C23	1.203406
O10	C25	1.203032
N11	C16	1.381751
N11	C14	1.427978
N11	C21	1.389861
N12	C15	1.372555
N12	C27	1.465479
N12	C16	1.381640
C13	C23	1.531811
C13	C18	1.523469
C13	C17	1.520784
C14	C24	1.383880
C14	C20	1.380847
C15	C29	1.516028
C15	C22	1.341638
C17	H35	1.090627
C17	H34	1.089015
C17	H33	1.088164
C18	H37	1.090432
C18	H38	1.089924
C18	H36	1.089892
C19	C26	1.395556
C19	C20	1.392742
C19	C25	1.487539
C20	H39	1.081990
C21	C22	1.442304
C22	H40	1.078333
C24	C28	1.382519
C24	H41	1.082129
C26	C28	1.386380
C27	H44	1.084107
C27	H43	1.088153
C27	H42	1.082689
C28	H45	1.081095
C30	H47	1.091388
C30	C31	1.492236
C30	H46	1.090239
C31	C32	1.325599
C31	H48	1.085770
C32	H49	1.082410
C32	H50	1.083856

Solvation input


CPCM Dielectric	-0.04949906Eh
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	-2093.81550444	Eh
Nuclear Repulsion	3488.49381026	Eh
Electronic Energy	-5582.30931470	Eh
One Electron Energy	-9815.34879897	Eh
Two Electron Energy	4233.03948427	Eh
Potential Energy	-4180.63880622	Eh
Kinetic Energy	2086.82330178	Eh
Virial Ratio	2.00335064
Dispersion correction	-0.026934915	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.86738	-46.12218	-1.25480
y	15.08101	-15.11021	-0.02919
z	12.55395	-10.20363	2.35032
μ [Debye]			6.77254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81550444	Eh
Final Single Point Energy	-2093.84243935
CPCM Dielectric	-0.04949906	Eh
Nuclear Repulsion	3488.49381026	Eh
Dispersion correction	-0.026934915	Eh

Report data

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