butafenacil_CONF743_octanol

Title:	butafenacil_CONF743_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364808
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_CONF743_octanol
Cl	3.445569	-3.725438	0.131194
F	-5.306771	2.151957	-1.549251
F	-6.390861	0.445816	-0.832582
F	-5.600344	1.900539	0.552233
O	3.367506	0.052487	-0.761259
O	2.748090	2.172942	0.660515
O	-2.347586	-1.672487	1.678499
O	-1.096825	-0.092771	-2.377751
O	4.883575	2.471913	1.255051
O	3.692667	-0.653060	1.341660
N	-1.735481	-0.917581	-0.361825
N	-3.837552	-0.379597	0.552167
C	4.365982	1.090638	-0.662133
C	-0.493932	-1.612558	-0.238510
C	-4.057204	0.455427	-0.514378
C	-2.623627	-1.027662	0.693364
C	4.187922	1.929423	-1.923372
C	5.768780	0.514317	-0.598336
C	1.884647	-1.525139	0.060223
C	0.662714	-0.879769	-0.054989
C	-1.930509	-0.137866	-1.498460
C	-3.171360	0.594607	-1.511851
C	4.049597	1.971536	0.549169
C	-0.442658	-2.993531	-0.331037
C	3.093585	-0.687014	0.300188
C	1.929904	-2.910383	-0.004856
C	-4.804185	-0.589294	1.633683
C	0.773318	-3.646215	-0.209610
C	-5.351604	1.244779	-0.580537
C	2.262120	2.962926	1.742620
C	0.794755	3.169710	1.588843
C	0.044619	2.868460	0.536268
H	4.850389	2.794204	-1.892560
H	4.448007	1.340953	-2.803712
H	3.165231	2.287165	-2.037896
H	6.502235	1.315806	-0.675716
H	5.968493	-0.036593	0.317758
H	5.925234	-0.153403	-1.445649
H	0.612191	0.198219	0.021110
H	-3.345923	1.248636	-2.350991
H	-1.343109	-3.569195	-0.499843
H	-4.728679	0.187017	2.390950
H	-5.814243	-0.637202	1.245268
H	-4.603361	-1.545636	2.100650
H	0.816814	-4.724270	-0.280463
H	2.772659	3.930513	1.772903
H	2.472768	2.458834	2.690742
H	0.334594	3.630237	2.457260
H	-1.018439	3.070794	0.547802
H	0.435878	2.421472	-0.368534

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	1.726286
F2	C29	1.327926
F3	C29	1.334887
F4	C29	1.332314
O5	C13	1.443793
O5	C25	1.322333
O6	C30	1.425199
O6	C23	1.321697
O7	C16	1.209334
O8	C21	1.212524
O9	C23	1.201735
O10	C25	1.201963
N11	C21	1.392096
N11	C14	1.428161
N11	C16	1.383599
N12	C16	1.383307
N12	C27	1.465616
N12	C15	1.372236
C13	C18	1.517912
C13	C17	1.525119
C13	C23	1.530795
C14	C20	1.381481
C14	C24	1.385019
C15	C22	1.341284
C15	C29	1.517539
C17	H33	1.089797
C17	H34	1.090385
C17	H35	1.089492
C18	H36	1.089187
C18	H38	1.090077
C18	H37	1.087481
C19	C20	1.386685
C19	C26	1.387510
C19	C25	1.490492
C20	H39	1.081851
C21	C22	1.440974
C22	H40	1.078138
C24	H41	1.081987
C24	C28	1.385402
C26	C28	1.386025
C27	H42	1.087112
C27	H44	1.083041
C27	H43	1.083226
C28	H45	1.081256
C30	H47	1.094265
C30	C31	1.489821
C30	H46	1.094437
C31	C32	1.327166
C31	H48	1.085348
C32	H50	1.082381
C32	H49	1.082203

Solvation input


CPCM Dielectric	-0.04699998Eh
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	-2093.81409674	Eh
Nuclear Repulsion	3605.12848871	Eh
Electronic Energy	-5698.94258544	Eh
One Electron Energy	-10047.03231119	Eh
Two Electron Energy	4348.08972575	Eh
Potential Energy	-4180.62681590	Eh
Kinetic Energy	2086.81271916	Eh
Virial Ratio	2.00335506
Dispersion correction	-0.029976934	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.00766	-31.04462	-3.03696
y	14.31893	-13.65997	0.65896
z	2.92762	-3.52063	-0.59301
μ [Debye]			8.04149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81409674	Eh
Final Single Point Energy	-2093.84407367
CPCM Dielectric	-0.04699998	Eh
Nuclear Repulsion	3605.12848871	Eh
Dispersion correction	-0.029976934	Eh

Report data

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