butafenacil_CONF166_octanol

Title:	butafenacil_CONF166_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364943
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_CONF166_octanol
Cl	3.342763	-3.684933	0.612231
F	-6.008754	0.768163	-2.084700
F	-6.398391	0.490211	0.005076
F	-5.461504	2.302281	-0.699613
O	3.130842	0.185637	-1.028166
O	2.925215	2.037210	0.802418
O	-1.584596	0.091533	1.665380
O	-1.941772	-1.854727	-2.401177
O	5.129901	2.405142	0.811899
O	3.946850	-0.728893	0.842209
N	-1.780882	-0.897029	-0.353097
N	-3.465628	0.528907	0.462975
C	4.137108	1.218982	-1.044019
C	-0.535162	-1.557787	-0.127320
C	-4.160295	0.324365	-0.703937
C	-2.238421	-0.075272	0.660613
C	3.670577	2.209052	-2.105310
C	5.503641	0.659232	-1.397860
C	1.865720	-1.486871	-0.015279
C	0.649480	-0.861775	-0.274017
C	-2.430874	-1.132454	-1.558418
C	-3.698404	-0.458615	-1.690450
C	4.144475	1.934315	0.308468
C	-0.526484	-2.892209	0.239568
C	3.103807	-0.664298	-0.013997
C	1.866934	-2.833099	0.346895
C	-3.920642	1.434865	1.521234
C	0.678610	-3.536393	0.459610
C	-5.518115	0.981742	-0.869830
C	2.761356	2.617363	2.108389
C	1.322160	2.472392	2.461594
C	0.547699	3.493188	2.802358
H	3.673720	1.734013	-3.086877
H	2.666405	2.581837	-1.903910
H	4.350465	3.059678	-2.144074
H	5.921452	0.019611	-0.623587
H	5.430647	0.083334	-2.321046
H	6.204590	1.473605	-1.576913
H	0.625240	0.182119	-0.558830
H	-4.249537	-0.620853	-2.602943
H	-1.454283	-3.437005	0.355547
H	-4.963799	1.262550	1.764617
H	-3.347787	1.235008	2.417810
H	-3.763418	2.474036	1.240424
H	0.688305	-4.583863	0.727774
H	3.069136	3.665032	2.098559
H	3.393576	2.078522	2.819906
H	0.920828	1.463241	2.457382
H	-0.486251	3.343755	3.085901
H	0.916442	4.512475	2.818789

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	1.724557
F2	C29	1.327498
F3	C29	1.334897
F4	C29	1.332667
O5	C13	1.442437
O5	C25	1.323503
O6	C23	1.319534
O6	C30	1.438398
O7	C16	1.210317
O8	C21	1.212906
O9	C23	1.202574
O10	C25	1.203322
N11	C14	1.428074
N11	C21	1.389501
N11	C16	1.382836
N12	C15	1.373347
N12	C27	1.465507
N12	C16	1.382075
C13	C18	1.518531
C13	C17	1.524542
C13	C23	1.530025
C14	C24	1.383967
C14	C20	1.381785
C15	C29	1.517676
C15	C22	1.341495
C17	H33	1.090480
C17	H35	1.089640
C17	H34	1.089905
C18	H38	1.089308
C18	H36	1.087741
C18	H37	1.090532
C19	C25	1.486434
C19	C26	1.394095
C19	C20	1.391736
C20	H39	1.082322
C21	C22	1.441570
C22	H40	1.078291
C24	H41	1.082157
C24	C28	1.384068
C26	C28	1.385439
C27	H44	1.087865
C27	H43	1.082568
C27	H42	1.084944
C28	H45	1.081295
C30	H46	1.091987
C30	H47	1.093759
C30	C31	1.488978
C31	H48	1.086034
C31	C32	1.325871
C32	H49	1.082488
C32	H50	1.084061

Solvation input


CPCM Dielectric	-0.04582032Eh
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	-2093.81608674	Eh
Nuclear Repulsion	3579.37431270	Eh
Electronic Energy	-5673.19039944	Eh
One Electron Energy	-9995.60538629	Eh
Two Electron Energy	4322.41498685	Eh
Potential Energy	-4180.63604432	Eh
Kinetic Energy	2086.81995758	Eh
Virial Ratio	2.00335253
Dispersion correction	-0.028667370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.65704	-33.80540	-3.14836
y	20.69356	-19.37302	1.32054
z	6.42973	-6.61547	-0.18574
μ [Debye]			8.69075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81608674	Eh
Final Single Point Energy	-2093.84475411
CPCM Dielectric	-0.04582032	Eh
Nuclear Repulsion	3579.3743127	Eh
Dispersion correction	-0.028667370	Eh

Report data

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