butafenacil_CONF359_octanol

Title:	butafenacil_CONF359_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364898
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_CONF359_octanol
Cl	3.258232	-3.377864	0.685712
F	-6.802331	-0.340019	-0.561409
F	-6.135772	1.702211	-0.354364
F	-6.141359	0.762030	-2.277124
O	2.812142	0.463368	-1.090581
O	3.238585	2.406252	0.682526
O	-2.268069	-0.513634	1.880356
O	-1.671612	-1.113028	-2.563363
O	5.434732	2.361299	0.253511
O	3.851119	-0.478106	0.648261
N	-1.991752	-0.858342	-0.334494
N	-4.036937	-0.076381	0.524076
C	3.908023	1.369631	-1.329246
C	-0.710582	-1.431458	-0.072287
C	-4.491159	0.057344	-0.763686
C	-2.736545	-0.476913	0.765574
C	3.356956	2.414034	-2.293725
C	5.085609	0.636802	-1.950121
C	1.686587	-1.244936	0.020091
C	0.437330	-0.680466	-0.230653
C	-2.402785	-0.767928	-1.659303
C	-3.736915	-0.248022	-1.830606
C	4.300652	2.075491	-0.028897
C	-0.635926	-2.757752	0.317784
C	2.904802	-0.400563	-0.090979
C	1.752366	-2.581357	0.416373
C	-4.822305	0.263888	1.714342
C	0.597201	-3.334249	0.558536
C	-5.905545	0.553044	-0.988316
C	3.431750	3.081753	1.940321
C	3.776698	2.115551	3.024425
C	2.992185	1.893745	4.071050
H	4.111269	3.176718	-2.485570
H	3.104983	1.947041	-3.246365
H	2.466094	2.904847	-1.902050
H	5.556602	-0.073751	-1.272558
H	4.749293	0.099291	-2.837564
H	5.843625	1.352316	-2.268130
H	0.359364	0.356561	-0.529423
H	-4.098280	-0.141072	-2.840885
H	-1.535504	-3.348773	0.429301
H	-4.692696	1.309936	1.984041
H	-5.872324	0.047118	1.568474
H	-4.489987	-0.352763	2.540672
H	0.657576	-4.372991	0.852041
H	2.480615	3.572770	2.142074
H	4.197569	3.853329	1.833883
H	4.725847	1.596154	2.941098
H	3.282848	1.208054	4.856481
H	2.040398	2.399544	4.193071

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	1.724703
F2	C29	1.335678
F3	C29	1.332473
F4	C29	1.326767
O5	C25	1.324450
O5	C13	1.441953
O6	C30	1.440716
O6	C23	1.320421
O7	C16	1.209776
O8	C21	1.212861
O9	C23	1.203153
O10	C25	1.203331
N11	C14	1.427799
N11	C21	1.390051
N11	C16	1.382156
N12	C27	1.466056
N12	C15	1.372054
N12	C16	1.381943
C13	C18	1.519616
C13	C17	1.524688
C13	C23	1.530785
C14	C24	1.384480
C14	C20	1.380859
C15	C22	1.341809
C15	C29	1.515475
C17	H34	1.090457
C17	H33	1.089715
C17	H35	1.089927
C18	H38	1.089807
C18	H36	1.088950
C18	H37	1.090679
C19	C26	1.395488
C19	C20	1.393608
C19	C25	1.486388
C20	H39	1.082020
C21	C22	1.442064
C22	H40	1.078279
C24	H41	1.082119
C24	C28	1.382358
C26	C28	1.386168
C27	H44	1.083289
C27	H42	1.088004
C27	H43	1.082038
C28	H45	1.081099
C30	H47	1.092308
C30	C31	1.492587
C30	H46	1.089247
C31	H48	1.085173
C31	C32	1.326681
C32	H49	1.082386
C32	H50	1.084721

Solvation input


CPCM Dielectric	-0.04775626Eh
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	-2093.81590142	Eh
Nuclear Repulsion	3527.12318431	Eh
Electronic Energy	-5620.93908573	Eh
One Electron Energy	-9891.75762284	Eh
Two Electron Energy	4270.81853712	Eh
Potential Energy	-4180.62954007	Eh
Kinetic Energy	2086.81363865	Eh
Virial Ratio	2.00335548
Dispersion correction	-0.027300619	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.46588	-38.93348	-3.46760
y	17.73232	-16.86541	0.86692
z	7.94096	-7.91014	0.03082
μ [Debye]			9.08554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81590142	Eh
Final Single Point Energy	-2093.84320204
CPCM Dielectric	-0.04775626	Eh
Nuclear Repulsion	3527.12318431	Eh
Dispersion correction	-0.027300619	Eh

Report data

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