butafenacil_CONF181_octanol

Title:	butafenacil_CONF181_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364939
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_CONF181_octanol
Cl	3.392736	-3.478144	-1.295589
F	-6.536547	0.240679	0.160825
F	-5.617609	1.319475	1.788011
F	-5.625647	2.146593	-0.187292
O	2.973319	-0.091259	1.159859
O	3.082224	2.200646	-0.148293
O	-2.311234	-2.433807	1.255054
O	-1.302800	0.724026	-1.829190
O	5.292603	2.334313	0.162255
O	4.007696	-0.549136	-0.769182
N	-1.809705	-0.856699	-0.280279
N	-3.868798	-0.822275	0.859668
C	3.987652	0.853188	1.557737
C	-0.554107	-1.496491	-0.508607
C	-4.179314	0.339187	0.196698
C	-2.646828	-1.436912	0.657641
C	5.267233	0.142032	1.959089
C	3.389216	1.601945	2.742856
C	1.845565	-1.447100	-0.354975
C	0.606208	-0.873930	-0.089840
C	-2.087901	0.294530	-1.010010
C	-3.356287	0.903087	-0.699053
C	4.219883	1.859162	0.427274
C	-0.499485	-2.713157	-1.166693
C	3.070159	-0.672711	-0.025168
C	1.892610	-2.678839	-1.004790
C	-4.790494	-1.475892	1.794196
C	0.725221	-3.315444	-1.395443
C	-5.503383	1.014552	0.494897
C	3.122922	3.139443	-1.237760
C	1.718079	3.341370	-1.689836
C	1.145450	4.534751	-1.767455
H	5.047140	-0.588881	2.737409
H	5.750462	-0.370178	1.129756
H	5.977329	0.856697	2.372908
H	2.434696	2.065465	2.494301
H	3.235429	0.919200	3.578899
H	4.072587	2.384295	3.072434
H	0.549369	0.078364	0.421028
H	-3.602903	1.817181	-1.215126
H	-1.405618	-3.199623	-1.502882
H	-5.720840	-1.739111	1.299728
H	-4.333876	-2.392566	2.143885
H	-4.984164	-0.850907	2.660820
H	0.768369	-4.276900	-1.888034
H	3.735371	2.722791	-2.042447
H	3.575046	4.078508	-0.912566
H	1.169774	2.453039	-1.989635
H	0.135022	4.651141	-2.137504
H	1.666678	5.440459	-1.479630

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	1.724480
F2	C29	1.333383
F3	C29	1.333480
F4	C29	1.327346
O5	C13	1.441929
O5	C25	1.323538
O6	C23	1.319908
O6	C30	1.438727
O7	C16	1.209680
O8	C21	1.213221
O9	C23	1.202802
O10	C25	1.203247
N11	C14	1.427583
N11	C16	1.384600
N11	C21	1.391125
N12	C15	1.372932
N12	C16	1.382680
N12	C27	1.466316
C13	C18	1.524228
C13	C17	1.517944
C13	C23	1.530968
C14	C20	1.381767
C14	C24	1.384318
C15	C29	1.515981
C15	C22	1.340793
C17	H33	1.090164
C17	H35	1.089141
C17	H34	1.087963
C18	H38	1.089811
C18	H36	1.089834
C18	H37	1.090302
C19	C25	1.485961
C19	C26	1.393432
C19	C20	1.390980
C20	H39	1.082165
C21	C22	1.440777
C22	H40	1.078294
C24	C28	1.383828
C24	H41	1.082012
C26	C28	1.385883
C27	H44	1.085887
C27	H43	1.082162
C27	H42	1.085968
C28	H45	1.081159
C30	H47	1.091792
C30	C31	1.489541
C30	H46	1.093716
C31	C32	1.325929
C31	H48	1.086117
C32	H50	1.083895
C32	H49	1.082334

Solvation input


CPCM Dielectric	-0.04550529Eh
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	-2093.81596130	Eh
Nuclear Repulsion	3557.45484698	Eh
Electronic Energy	-5651.27080829	Eh
One Electron Energy	-9952.03401800	Eh
Two Electron Energy	4300.76320971	Eh
Potential Energy	-4180.64487470	Eh
Kinetic Energy	2086.82891340	Eh
Virial Ratio	2.00334817
Dispersion correction	-0.027870244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.08038	-32.64643	-3.56604
y	14.55442	-14.37008	0.18434
z	8.62712	-7.11678	1.51034
μ [Debye]			9.85476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.8159613	Eh
Final Single Point Energy	-2093.84383155
CPCM Dielectric	-0.04550529	Eh
Nuclear Repulsion	3557.45484698	Eh
Dispersion correction	-0.027870244	Eh

Report data

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