butafenacil_CONF175_octanol

Title:	butafenacil_CONF175_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364940
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_CONF175_octanol
Cl	3.341877	-3.067233	-0.181851
F	-6.225414	1.721845	-0.460467
F	-6.725797	0.106667	-1.773007
F	-6.895992	-0.165722	0.345090
O	3.703613	-0.244844	-0.133498
O	3.479048	1.936471	1.333299
O	-1.970802	-0.053263	1.605231
O	-2.384314	-1.915897	-2.496196
O	4.704591	3.126274	-0.113840
O	2.277169	1.079589	-1.216558
N	-2.197419	-1.010626	-0.425930
N	-3.977692	0.169020	0.557742
C	4.768462	0.719810	-0.230463
C	-0.852938	-1.480071	-0.337566
C	-4.727013	-0.098937	-0.560830
C	-2.673639	-0.279870	0.646967
C	5.288226	0.826186	-1.654449
C	5.857074	0.191529	0.697726
C	1.514837	-1.033031	-0.474481
C	0.190672	-0.605941	-0.552396
C	-2.900662	-1.295868	-1.590774
C	-4.252793	-0.798723	-1.601931
C	4.301557	2.074403	0.305078
C	-0.603280	-2.811841	-0.057339
C	2.533664	0.035305	-0.668234
C	1.758117	-2.384674	-0.212638
C	-4.449441	1.009367	1.662922
C	0.702422	-3.263094	-0.010004
C	-6.155960	0.399530	-0.610657
C	2.972666	3.113025	1.960446
C	3.896330	3.687130	2.980260
C	5.054714	3.182595	3.381435
H	5.536226	-0.168937	-2.024427
H	4.578401	1.282894	-2.340513
H	6.202316	1.417880	-1.674204
H	6.685957	0.897258	0.739849
H	5.488710	0.030789	1.710742
H	6.244385	-0.754053	0.317201
H	-0.019230	0.431620	-0.775440
H	-4.849775	-1.011406	-2.474315
H	-1.418326	-3.501771	0.117444
H	-5.464543	0.755337	1.946717
H	-3.824750	0.826609	2.528669
H	-4.381519	2.064762	1.405257
H	0.900251	-4.307560	0.186864
H	2.040106	2.805302	2.437785
H	2.710507	3.867599	1.214428
H	3.528406	4.606561	3.425302
H	5.637490	3.685491	4.141891
H	5.475619	2.266078	2.986332

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	1.724857
F2	C29	1.332628
F3	C29	1.327230
F4	C29	1.334395
O5	C13	1.440091
O5	C25	1.316513
O6	C23	1.323928
O6	C30	1.426189
O7	C16	1.209794
O8	C21	1.212782
O9	C23	1.201816
O10	C25	1.207053
N11	C16	1.382714
N11	C14	1.426820
N11	C21	1.390243
N12	C16	1.382034
N12	C27	1.466340
N12	C15	1.372766
C13	C17	1.519607
C13	C18	1.525022
C13	C23	1.529617
C14	C24	1.383643
C14	C20	1.378179
C15	C29	1.514213
C15	C22	1.341073
C17	H35	1.089060
C17	H33	1.090256
C17	H34	1.087712
C18	H36	1.089438
C18	H38	1.090383
C18	H37	1.089831
C19	C26	1.398101
C19	C20	1.393517
C19	C25	1.488923
C20	H39	1.081823
C21	C22	1.440672
C22	H40	1.078274
C24	C28	1.382291
C24	H41	1.082059
C26	C28	1.388227
C27	H44	1.088514
C27	H42	1.084206
C27	H43	1.083124
C28	H45	1.081112
C30	H46	1.091886
C30	H47	1.093001
C30	C31	1.490896
C31	C32	1.325651
C31	H48	1.085718
C32	H49	1.082047
C32	H50	1.083176

Solvation input


CPCM Dielectric	-0.04655765Eh
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	-2093.81497941	Eh
Nuclear Repulsion	3504.34503787	Eh
Electronic Energy	-5598.16001728	Eh
One Electron Energy	-9845.98143076	Eh
Two Electron Energy	4247.82141348	Eh
Potential Energy	-4180.65214974	Eh
Kinetic Energy	2086.83717033	Eh
Virial Ratio	2.00334372
Dispersion correction	-0.027709934	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.07855	-48.81078	-1.73223
y	16.79051	-17.21208	-0.42157
z	15.15212	-13.32525	1.82687
μ [Debye]			6.48821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81497941	Eh
Final Single Point Energy	-2093.84268934
CPCM Dielectric	-0.04655765	Eh
Nuclear Repulsion	3504.34503787	Eh
Dispersion correction	-0.027709934	Eh

Report data

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