butafenacil_CONF431_octanol

Title:	butafenacil_CONF431_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364887
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_CONF431_octanol
Cl	3.154211	-3.507752	0.350195
F	-5.843328	2.169150	-1.131704
F	-6.509862	0.360583	-2.061431
F	-6.646893	0.560323	0.067048
O	2.629369	0.616575	-0.946886
O	3.077970	2.091047	1.226742
O	-1.960051	0.030950	1.546715
O	-2.213716	-1.842332	-2.567115
O	5.244903	2.274360	0.695003
O	3.797029	-0.661354	0.460360
N	-2.078493	-0.893355	-0.511868
N	-3.780265	0.523173	0.285342
C	3.670512	1.611074	-1.006825
C	-0.807179	-1.505652	-0.293616
C	-4.501662	0.247292	-0.848804
C	-2.571408	-0.105347	0.512008
C	3.017554	2.828423	-1.651545
C	4.837064	1.119638	-1.846588
C	1.593411	-1.318437	-0.167729
C	0.342371	-0.747420	-0.393973
C	-2.727017	-1.149127	-1.714538
C	-4.030568	-0.542174	-1.825863
C	4.110760	1.999045	0.406654
C	-0.734938	-2.853353	0.011901
C	2.799139	-0.448561	-0.177718
C	1.657325	-2.683245	0.125208
C	-4.230600	1.410051	1.362268
C	0.500565	-3.443551	0.205808
C	-5.888024	0.842107	-0.992875
C	3.332936	2.403306	2.608867
C	3.826128	1.204247	3.347711
C	4.980054	1.169623	3.999193
H	3.725859	3.655931	-1.685611
H	2.723435	2.598843	-2.676107
H	2.134813	3.156970	-1.103532
H	4.474029	0.810936	-2.827140
H	5.552522	1.925540	-2.003168
H	5.367688	0.283054	-1.396485
H	0.261513	0.304359	-0.632191
H	-4.599263	-0.757323	-2.716490
H	-1.634310	-3.448751	0.098337
H	-4.883085	2.186841	0.986221
H	-4.736460	0.850749	2.146765
H	-3.367416	1.909409	1.788509
H	0.561956	-4.500041	0.426983
H	2.363183	2.719924	2.992776
H	4.021922	3.245074	2.694072
H	3.172114	0.337912	3.349258
H	5.289349	0.289849	4.548660
H	5.656745	2.015840	4.013828

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	1.723688
F2	C29	1.335033
F3	C29	1.326786
F4	C29	1.333687
O5	C13	1.441041
O5	C25	1.324748
O6	C30	1.439716
O6	C23	1.321992
O7	C16	1.209526
O8	C21	1.212806
O9	C23	1.202175
O10	C25	1.203415
N11	C16	1.382839
N11	C14	1.427859
N11	C21	1.390114
N12	C16	1.381213
N12	C27	1.465989
N12	C15	1.372156
C13	C18	1.519064
C13	C17	1.524453
C13	C23	1.530445
C14	C24	1.383784
C14	C20	1.380743
C15	C29	1.515441
C15	C22	1.341578
C17	H33	1.089783
C17	H35	1.089722
C17	H34	1.090385
C18	H37	1.088979
C18	H36	1.090217
C18	H38	1.088130
C19	C26	1.397354
C19	C20	1.393681
C19	C25	1.486797
C20	H39	1.081446
C21	C22	1.442231
C22	H40	1.078387
C24	C28	1.382896
C24	H41	1.082054
C26	C28	1.386598
C27	H44	1.084494
C27	H42	1.081920
C27	H43	1.088186
C28	H45	1.081138
C30	H47	1.091116
C30	H46	1.089979
C30	C31	1.492271
C31	C32	1.325584
C31	H48	1.085483
C32	H49	1.082395
C32	H50	1.083609

Solvation input


CPCM Dielectric	-0.04824266Eh
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	-2093.81572204	Eh
Nuclear Repulsion	3535.09975526	Eh
Electronic Energy	-5628.91547730	Eh
One Electron Energy	-9907.61007073	Eh
Two Electron Energy	4278.69459343	Eh
Potential Energy	-4180.64229791	Eh
Kinetic Energy	2086.82657587	Eh
Virial Ratio	2.00334917
Dispersion correction	-0.027566047	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.65741	-41.86592	-3.20851
y	18.71715	-17.24211	1.47504
z	10.36129	-10.19247	0.16882
μ [Debye]			8.98618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81572204	Eh
Final Single Point Energy	-2093.84328808
CPCM Dielectric	-0.04824266	Eh
Nuclear Repulsion	3535.09975526	Eh
Dispersion correction	-0.027566047	Eh

Report data

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