butafenacil_CONF665_octanol

Title:	butafenacil_CONF665_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364833
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_CONF665_octanol
Cl	3.293878	-3.174095	-0.629129
F	-6.737669	0.461682	-1.406475
F	-6.955236	-0.432156	0.526956
F	-6.233682	1.594091	0.340199
O	3.574465	-0.238889	-0.323426
O	4.715923	2.567617	1.408781
O	-2.229952	-1.324803	1.817964
O	-2.254599	-0.868979	-2.685723
O	3.326380	2.516344	-0.343103
O	2.322962	0.350576	1.429942
N	-2.233787	-1.076193	-0.427634
N	-4.088441	-0.427211	0.867888
C	4.678064	0.580819	0.113679
C	-0.896083	-1.573072	-0.474341
C	-4.759923	-0.134446	-0.292531
C	-2.817439	-0.969169	0.822207
C	5.607720	0.669032	-1.089709
C	5.384547	-0.071090	1.290751
C	1.456959	-1.227010	-0.098793
C	0.142747	-0.773864	-0.040372
C	-2.844234	-0.746578	-1.633130
C	-4.199725	-0.272967	-1.503354
C	4.137160	1.991244	0.374414
C	-0.644863	-2.844902	-0.960622
C	2.495070	-0.301694	0.430710
C	1.702665	-2.506756	-0.592539
C	-4.668535	-0.270826	2.205058
C	0.656041	-3.312010	-1.016232
C	-6.185186	0.375385	-0.202729
C	4.336403	3.919046	1.727902
C	4.987675	4.906778	0.819411
C	4.313030	5.806087	0.116706
H	5.093176	1.055790	-1.969065
H	6.444016	1.331057	-0.865492
H	6.013659	-0.314555	-1.327495
H	6.312568	0.453233	1.514129
H	4.784313	-0.096105	2.198147
H	5.647937	-1.095583	1.026098
H	-0.062309	0.220601	0.334731
H	-4.726979	-0.035989	-2.413645
H	-1.456853	-3.481134	-1.287225
H	-5.266400	0.630594	2.267928
H	-5.265249	-1.138151	2.479932
H	-3.864386	-0.163785	2.922809
H	0.852910	-4.310180	-1.382096
H	4.684599	4.054667	2.752158
H	3.249616	4.019968	1.723640
H	6.072643	4.885696	0.782207
H	4.820615	6.538790	-0.497385
H	3.230306	5.851623	0.135348

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	1.725873
F2	C29	1.327286
F3	C29	1.333244
F4	C29	1.335053
O5	C25	1.318241
O5	C13	1.442537
O6	C30	1.439526
O6	C23	1.317986
O7	C16	1.209607
O8	C21	1.212684
O9	C23	1.203297
O10	C25	1.205629
N11	C21	1.390867
N11	C16	1.383548
N11	C14	1.427768
N12	C27	1.465943
N12	C15	1.372287
N12	C16	1.382480
C13	C17	1.523215
C13	C18	1.519737
C13	C23	1.532925
C14	C24	1.384605
C14	C20	1.380663
C15	C29	1.516366
C15	C22	1.341306
C17	H34	1.089927
C17	H33	1.089773
C17	H35	1.090308
C18	H36	1.089052
C18	H38	1.090413
C18	H37	1.088244
C19	C26	1.393523
C19	C20	1.391369
C19	C25	1.488038
C20	H39	1.082456
C21	C22	1.441702
C22	H40	1.078325
C24	C28	1.383341
C24	H41	1.082030
C26	C28	1.386857
C27	H44	1.083180
C27	H42	1.083491
C27	H43	1.088061
C28	H45	1.081183
C30	H46	1.090291
C30	H47	1.091471
C30	C31	1.491685
C31	H48	1.085810
C31	C32	1.325782
C32	H49	1.082407
C32	H50	1.083841

Solvation input


CPCM Dielectric	-0.04761598Eh
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	-2093.81501989	Eh
Nuclear Repulsion	3464.51388827	Eh
Electronic Energy	-5558.32890816	Eh
One Electron Energy	-9767.24469870	Eh
Two Electron Energy	4208.91579053	Eh
Potential Energy	-4180.63737089	Eh
Kinetic Energy	2086.82235100	Eh
Virial Ratio	2.00335087
Dispersion correction	-0.026952686	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.65309	-49.13185	-0.47876
y	19.98478	-19.80775	0.17703
z	9.16284	-8.22040	0.94245
μ [Debye]			2.72430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81501989	Eh
Final Single Point Energy	-2093.84197258
CPCM Dielectric	-0.04761598	Eh
Nuclear Repulsion	3464.51388827	Eh
Dispersion correction	-0.026952686	Eh

Report data

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