butafenacil_CONF235_octanol

Title:	butafenacil_CONF235_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364926
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_CONF235_octanol
Cl	3.406910	-3.315639	-0.437957
F	-6.769977	0.060587	-0.624648
F	-6.214827	0.912789	1.281588
F	-5.857828	1.994401	-0.531644
O	3.778837	-0.457480	0.099592
O	3.086448	1.986738	-0.442171
O	-2.691255	-2.567377	1.205713
O	-1.310170	0.711934	-1.596811
O	4.562473	2.852282	1.002539
O	2.524814	0.195617	1.831015
N	-2.006924	-0.946230	-0.211696
N	-4.233427	-1.037095	0.544030
C	4.783369	0.544287	0.341454
C	-0.704485	-1.528516	-0.242091
C	-4.470649	0.148620	-0.104485
C	-2.962533	-1.581028	0.560372
C	5.690545	0.480591	-0.882781
C	5.571711	0.265167	1.609306
C	1.638957	-1.366799	0.286437
C	0.342068	-0.871120	0.372618
C	-2.206378	0.221282	-0.943444
C	-3.531682	0.774446	-0.828790
C	4.126986	1.927361	0.369547
C	-0.483242	-2.714314	-0.920824
C	2.695688	-0.485024	0.851370
C	1.849952	-2.575948	-0.373984
C	-5.246411	-1.765303	1.313753
C	0.791507	-3.250502	-0.963014
C	-5.842796	0.781913	0.008356
C	2.366836	3.227221	-0.550773
C	3.061927	4.182187	-1.461573
C	3.383083	5.420558	-1.114134
H	6.181583	-0.491734	-0.932726
H	5.135929	0.636188	-1.808300
H	6.463868	1.244784	-0.814412
H	6.440747	0.919561	1.658071
H	4.991713	0.409098	2.517835
H	5.937355	-0.761842	1.590805
H	0.160663	0.055703	0.900911
H	-3.722300	1.704618	-1.339795
H	-1.296677	-3.227166	-1.416374
H	-4.979547	-2.815259	1.334503
H	-5.303541	-1.401490	2.337340
H	-6.217621	-1.699325	0.839064
H	0.962020	-4.191248	-1.467938
H	2.196448	3.660245	0.436541
H	1.400343	2.935178	-0.963396
H	3.270921	3.824296	-2.465200
H	3.849332	6.100323	-1.815552
H	3.187581	5.804699	-0.119750

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	1.724921
F2	C29	1.334417
F3	C29	1.332912
F4	C29	1.327386
O5	C13	1.439138
O5	C25	1.318765
O6	C30	1.438205
O6	C23	1.321034
O7	C16	1.209521
O8	C21	1.212772
O9	C23	1.202417
O10	C25	1.205062
N11	C21	1.392236
N11	C16	1.382840
N11	C14	1.427000
N12	C16	1.382498
N12	C27	1.465912
N12	C15	1.372139
C13	C18	1.518828
C13	C17	1.525050
C13	C23	1.531183
C14	C24	1.384104
C14	C20	1.380330
C15	C29	1.515447
C15	C22	1.340871
C17	H34	1.090135
C17	H33	1.090426
C17	H35	1.089355
C18	H36	1.088960
C18	H37	1.087446
C18	H38	1.090314
C19	C26	1.393814
C19	C25	1.487735
C19	C20	1.391059
C20	H39	1.082129
C21	C22	1.440683
C22	H40	1.078277
C24	C28	1.383569
C24	H41	1.081787
C26	C28	1.386465
C27	H42	1.083538
C27	H43	1.087821
C27	H44	1.083020
C28	H45	1.081215
C30	H46	1.091481
C30	C31	1.491532
C30	H47	1.090713
C31	C32	1.325676
C31	H48	1.085832
C32	H49	1.082338
C32	H50	1.083783

Solvation input


CPCM Dielectric	-0.04513927Eh
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	-2093.81373877	Eh
Nuclear Repulsion	3526.12795035	Eh
Electronic Energy	-5619.94168912	Eh
One Electron Energy	-9889.76613612	Eh
Two Electron Energy	4269.82444700	Eh
Potential Energy	-4180.66031848	Eh
Kinetic Energy	2086.84657971	Eh
Virial Ratio	2.00333861
Dispersion correction	-0.027756483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.05138	-42.25899	-2.20761
y	13.93688	-14.66505	-0.72818
z	-0.69793	-0.49597	-1.19390
μ [Debye]			6.64240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81373877	Eh
Final Single Point Energy	-2093.84149525
CPCM Dielectric	-0.04513927	Eh
Nuclear Repulsion	3526.12795035	Eh
Dispersion correction	-0.027756483	Eh

Report data

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