butafenacil_CONF453_octanol

Title:	butafenacil_CONF453_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364878
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_CONF453_octanol
Cl	3.168660	-3.356457	0.540849
F	-6.759548	-0.213530	-1.623113
F	-6.644952	0.549211	0.375171
F	-6.134135	1.809726	-1.303015
O	2.517511	0.761475	-0.986797
O	3.323010	2.065236	1.200882
O	-1.867918	0.445403	1.413722
O	-2.358293	-2.159219	-2.262604
O	5.398925	2.201100	0.371908
O	3.881065	-0.620950	0.101796
N	-2.107249	-0.862503	-0.416788
N	-3.800045	0.633618	0.241295
C	3.556961	1.751071	-1.124577
C	-0.817199	-1.426978	-0.178285
C	-4.612574	0.097864	-0.725628
C	-2.550548	0.093759	0.479181
C	2.836590	3.026351	-1.546595
C	4.568074	1.333422	-2.177164
C	1.588868	-1.221628	-0.174616
C	0.322196	-0.684383	-0.412430
C	-2.837993	-1.350786	-1.496478
C	-4.185076	-0.843196	-1.580005
C	4.221890	1.999840	0.232823
C	-0.722317	-2.728119	0.285368
C	2.790511	-0.362006	-0.337766
C	1.672210	-2.545447	0.271914
C	-4.179182	1.744665	1.119105
C	0.522534	-3.288940	0.493918
C	-6.050445	0.569111	-0.818158
C	3.788605	2.222820	2.554038
C	4.245338	0.915353	3.110229
C	5.466340	0.706659	3.583186
H	3.546786	3.850366	-1.613852
H	2.385202	2.894344	-2.530440
H	2.054383	3.307078	-0.841852
H	5.261113	2.150498	-2.373527
H	5.151478	0.460613	-1.891511
H	4.051015	1.113400	-3.111410
H	0.224233	0.330120	-0.772347
H	-4.823017	-1.263918	-2.341006
H	-1.612708	-3.310166	0.483850
H	-4.595750	1.385571	2.058099
H	-3.296731	2.338710	1.331766
H	-4.885716	2.403406	0.629898
H	0.599013	-4.310639	0.838797
H	2.917140	2.590361	3.096334
H	4.569028	2.983242	2.610523
H	3.507552	0.118991	3.133935
H	5.748807	-0.248099	4.008280
H	6.225702	1.479922	3.573570

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	1.723202
F2	C29	1.327896
F3	C29	1.333367
F4	C29	1.334622
O5	C13	1.441784
O5	C25	1.325888
O6	C23	1.322649
O6	C30	1.439668
O7	C16	1.209547
O8	C21	1.212693
O9	C23	1.202190
O10	C25	1.203983
N11	C14	1.428196
N11	C21	1.392170
N11	C16	1.383370
N12	C16	1.381767
N12	C15	1.371924
N12	C27	1.465852
C13	C23	1.531846
C13	C17	1.524261
C13	C18	1.518130
C14	C24	1.384538
C14	C20	1.380033
C15	C29	1.515951
C15	C22	1.341010
C17	H33	1.089909
C17	H35	1.089641
C17	H34	1.090471
C18	H38	1.090218
C18	H37	1.088004
C18	H36	1.089254
C19	C26	1.399583
C19	C20	1.396297
C19	C25	1.486443
C20	H39	1.080904
C21	C22	1.441963
C22	H40	1.078470
C24	C28	1.381183
C24	H41	1.082114
C26	C28	1.387019
C27	H43	1.084820
C27	H44	1.082799
C27	H42	1.088204
C28	H45	1.081046
C30	H47	1.091097
C30	H46	1.090240
C30	C31	1.492455
C31	C32	1.325929
C31	H48	1.085856
C32	H50	1.083817
C32	H49	1.082615

Solvation input


CPCM Dielectric	-0.04802710Eh
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	-2093.81403559	Eh
Nuclear Repulsion	3534.30454840	Eh
Electronic Energy	-5628.11858399	Eh
One Electron Energy	-9906.11459727	Eh
Two Electron Energy	4277.99601328	Eh
Potential Energy	-4180.62658519	Eh
Kinetic Energy	2086.81254960	Eh
Virial Ratio	2.00335511
Dispersion correction	-0.027667198	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.99799	-43.27091	-3.27292
y	20.23703	-18.68425	1.55278
z	7.78574	-7.41955	0.36620
μ [Debye]			9.25482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81403559	Eh
Final Single Point Energy	-2093.84170279
CPCM Dielectric	-0.0480271	Eh
Nuclear Repulsion	3534.3045484	Eh
Dispersion correction	-0.027667198	Eh

Report data

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