butafenacil_CONF522_octanol

Title:	butafenacil_CONF522_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364866
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_CONF522_octanol
Cl	3.244681	-2.332256	0.654081
F	-7.156984	-0.394113	0.253528
F	-6.726954	1.296498	-1.017553
F	-7.010243	-0.648055	-1.868622
O	3.406371	0.165021	-0.818089
O	4.569349	1.317255	1.286763
O	-2.462482	0.017900	1.681308
O	-2.332179	-1.812856	-2.456334
O	4.954311	3.181641	0.111089
O	1.974502	1.691117	-0.041738
N	-2.395890	-0.888653	-0.387484
N	-4.350079	0.135214	0.426618
C	4.432757	1.146144	-1.065802
C	-1.025693	-1.228560	-0.173195
C	-5.005322	-0.285450	-0.702880
C	-3.036399	-0.230750	0.645999
C	4.090816	1.981369	-2.287647
C	5.703724	0.337485	-1.302297
C	1.293143	-0.573134	-0.121725
C	-0.049377	-0.266021	-0.329395
C	-2.979534	-1.258334	-1.593558
C	-4.384312	-0.946941	-1.691085
C	4.653247	2.018022	0.171682
C	-0.685448	-2.516823	0.200796
C	2.254473	0.548446	-0.307271
C	1.627039	-1.870511	0.270149
C	-4.968683	0.917400	1.500542
C	0.641058	-2.834208	0.427620
C	-6.488701	-0.003477	-0.832132
C	4.779782	1.993151	2.541639
C	6.233455	2.143180	2.844039
C	6.824843	1.523466	3.857176
H	3.884329	1.322309	-3.131175
H	3.229264	2.628674	-2.136489
H	4.938130	2.607473	-2.562847
H	6.545081	1.009036	-1.470325
H	5.943642	-0.305579	-0.455942
H	5.591175	-0.285651	-2.189944
H	-0.327858	0.736941	-0.625942
H	-4.901249	-1.275366	-2.578704
H	-1.449469	-3.272083	0.331023
H	-5.367040	0.271408	2.280629
H	-4.218951	1.569433	1.935098
H	-5.751688	1.558836	1.116847
H	0.906901	-3.834388	0.740434
H	4.291698	1.361997	3.282790
H	4.270993	2.959273	2.529391
H	6.808395	2.805502	2.205163
H	7.876880	1.666042	4.068827
H	6.281553	0.857431	4.517870

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	1.725508
F2	C29	1.333363
F3	C29	1.334571
F4	C29	1.327328
O5	C13	1.441330
O5	C25	1.317125
O6	C23	1.319666
O6	C30	1.440775
O7	C16	1.209575
O8	C21	1.212825
O9	C23	1.203462
O10	C25	1.206063
N11	C14	1.427899
N11	C21	1.389935
N11	C16	1.382453
N12	C16	1.381236
N12	C15	1.371885
N12	C27	1.465537
C13	C18	1.524866
C13	C23	1.529756
C13	C17	1.519023
C14	C24	1.383928
C14	C20	1.379881
C15	C29	1.515463
C15	C22	1.341556
C17	H35	1.088890
C17	H34	1.088175
C17	H33	1.090200
C18	H37	1.089683
C18	H38	1.090359
C18	H36	1.089539
C19	C26	1.395793
C19	C20	1.392769
C19	C25	1.488800
C20	H39	1.082324
C21	C22	1.442178
C22	H40	1.078404
C24	C28	1.382679
C24	H41	1.082176
C26	C28	1.387684
C27	H43	1.084474
C27	H44	1.082478
C27	H42	1.088361
C28	H45	1.081150
C30	C31	1.492354
C30	H47	1.091974
C30	H46	1.088984
C31	C32	1.326737
C31	H48	1.085076
C32	H49	1.082546
C32	H50	1.084105

Solvation input


CPCM Dielectric	-0.04585906Eh
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	-2093.81541268	Eh
Nuclear Repulsion	3472.82952412	Eh
Electronic Energy	-5566.64493680	Eh
One Electron Energy	-9783.18969526	Eh
Two Electron Energy	4216.54475846	Eh
Potential Energy	-4180.63678506	Eh
Kinetic Energy	2086.82137239	Eh
Virial Ratio	2.00335153
Dispersion correction	-0.027181622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.52096	-52.86129	-1.34033
y	14.46087	-15.35441	-0.89355
z	8.86115	-8.19380	0.66735
μ [Debye]			4.43197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81541268	Eh
Final Single Point Energy	-2093.8425943
CPCM Dielectric	-0.04585906	Eh
Nuclear Repulsion	3472.82952412	Eh
Dispersion correction	-0.027181622	Eh

Report data

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