butafenacil_CONF614_octanol

Title:	butafenacil_CONF614_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364847
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_CONF614_octanol
Cl	3.244381	-3.380181	-1.299280
F	-6.168832	0.896861	1.516967
F	-6.147304	1.691222	-0.470947
F	-6.830378	-0.312496	-0.147494
O	2.657596	0.147523	1.130726
O	3.351847	2.216618	-0.384646
O	-2.350782	-2.325486	1.388845
O	-1.651743	0.629481	-1.966279
O	5.445367	2.163882	0.404844
O	3.923148	-0.633507	-0.533672
N	-2.021010	-0.878882	-0.313457
N	-4.087728	-0.978949	0.807047
C	3.712389	1.003062	1.611068
C	-0.735031	-1.459473	-0.535841
C	-4.516727	0.078432	0.043137
C	-2.794002	-1.449884	0.681194
C	4.788620	0.188879	2.309219
C	3.035513	1.956321	2.590333
C	1.663906	-1.364165	-0.336272
C	0.403755	-0.821293	-0.086548
C	-2.404937	0.180510	-1.128380
C	-3.741547	0.662974	-0.882867
C	4.289879	1.836003	0.464428
C	-0.644544	-2.655310	-1.227280
C	2.877165	-0.601788	0.060803
C	1.743109	-2.581624	-1.016104
C	-4.897150	-1.616523	1.850513
C	0.594547	-3.224253	-1.452129
C	-5.928759	0.592716	0.241539
C	3.740876	3.029905	-1.505368
C	3.932164	4.456450	-1.112125
C	5.036329	5.143308	-1.370595
H	5.492909	0.850698	2.810668
H	4.330127	-0.438816	3.073531
H	5.351364	-0.448504	1.630341
H	2.219697	2.509460	2.124474
H	2.636870	1.399806	3.439134
H	3.760120	2.674530	2.973128
H	0.311445	0.115962	0.445461
H	-4.085069	1.491392	-1.482252
H	-1.536639	-3.149220	-1.589425
H	-5.938142	-1.683911	1.554174
H	-4.545778	-2.632798	1.990856
H	-4.810035	-1.083198	2.796727
H	0.666222	-4.168586	-1.973397
H	2.907878	2.935016	-2.202496
H	4.631010	2.619045	-1.985389
H	3.089899	4.939080	-0.625212
H	5.122828	6.191085	-1.112635
H	5.892420	4.688527	-1.855805

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	1.723862
F2	C29	1.332988
F3	C29	1.327446
F4	C29	1.335542
O5	C13	1.440578
O5	C25	1.324542
O6	C30	1.438331
O6	C23	1.321249
O7	C16	1.209914
O8	C21	1.212828
O9	C23	1.202584
O10	C25	1.203531
N11	C21	1.390615
N11	C16	1.383073
N11	C14	1.428385
N12	C15	1.373191
N12	C16	1.382514
N12	C27	1.466454
C13	C23	1.530382
C13	C18	1.525065
C13	C17	1.519402
C14	C24	1.384306
C14	C20	1.380569
C15	C29	1.515812
C15	C22	1.341669
C17	H35	1.088032
C17	H34	1.090133
C17	H33	1.088797
C18	H37	1.090453
C18	H36	1.090203
C18	H38	1.089684
C19	C26	1.396657
C19	C20	1.394651
C19	C25	1.486904
C20	H39	1.081666
C21	C22	1.442073
C22	H40	1.078678
C24	C28	1.381883
C24	H41	1.082095
C26	C28	1.386465
C27	H44	1.089654
C27	H42	1.084446
C27	H43	1.084423
C28	H45	1.081028
C30	H47	1.091588
C30	H46	1.090356
C30	C31	1.492066
C31	H48	1.086014
C31	C32	1.325806
C32	H49	1.082526
C32	H50	1.084042

Solvation input


CPCM Dielectric	-0.04773705Eh
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	-2093.81567431	Eh
Nuclear Repulsion	3498.41031426	Eh
Electronic Energy	-5592.22598857	Eh
One Electron Energy	-9834.21970432	Eh
Two Electron Energy	4241.99371575	Eh
Potential Energy	-4180.62049752	Eh
Kinetic Energy	2086.80482321	Eh
Virial Ratio	2.00335961
Dispersion correction	-0.026842597	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.56563	-41.11588	-3.55025
y	18.49810	-18.24241	0.25570
z	10.87591	-9.69336	1.18255
μ [Debye]			9.53363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81567431	Eh
Final Single Point Energy	-2093.84251691
CPCM Dielectric	-0.04773705	Eh
Nuclear Repulsion	3498.41031426	Eh
Dispersion correction	-0.026842597	Eh

Report data

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