butafenacil_CONF556_water

Title:	butafenacil_CONF556_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364665
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_CONF556_water
Cl	3.312328	-2.964778	-1.602303
F	-6.646456	-0.626168	1.044729
F	-6.034912	1.418224	1.368351
F	-6.640035	0.769184	-0.581052
O	2.532878	0.208933	1.193599
O	3.268593	2.551826	0.133637
O	-1.889254	-1.716932	1.647830
O	-2.229061	0.082264	-2.490994
O	5.331766	2.320020	0.969879
O	3.869256	-0.254072	-0.536037
N	-2.056880	-0.801091	-0.410809
N	-3.788345	-0.568969	1.160846
C	3.548071	0.974722	1.872151
C	-0.752039	-1.296943	-0.710330
C	-4.553495	0.015897	0.182789
C	-2.541538	-1.073167	0.854882
C	4.594890	0.054296	2.475490
C	2.804994	1.733656	2.965613
C	1.638865	-1.107185	-0.495900
C	0.356997	-0.632951	-0.226504
C	-2.746659	-0.129942	-1.411344
C	-4.089509	0.247853	-1.054508
C	4.171352	1.999202	0.923636
C	-0.610402	-2.445407	-1.469490
C	2.809235	-0.355911	0.028055
C	1.773486	-2.264708	-1.264804
C	-4.238757	-0.784384	2.540288
C	0.655302	-2.929415	-1.744768
C	-5.982156	0.398252	0.510376
C	3.718046	3.529253	-0.825711
C	4.421907	2.884114	-1.972379
C	5.647537	3.217607	-2.352883
H	4.100895	-0.704390	3.082211
H	5.209987	-0.445425	1.729911
H	5.253440	0.619039	3.133281
H	2.368320	1.030967	3.675416
H	3.500063	2.371338	3.510323
H	2.009877	2.359089	2.561321
H	0.222507	0.267432	0.357456
H	-4.692791	0.711786	-1.818227
H	-1.479799	-2.972187	-1.839579
H	-4.746966	-1.739078	2.646564
H	-3.375594	-0.772254	3.194279
H	-4.884866	0.019582	2.867022
H	0.769810	-3.833146	-2.326434
H	4.340043	4.283260	-0.341449
H	2.800134	4.011100	-1.160484
H	3.862512	2.135190	-2.523670
H	6.113976	2.762615	-3.216597
H	6.226956	3.963449	-1.821886

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	1.723960
F2	C29	1.332766
F3	C29	1.333884
F4	C29	1.327257
O5	C13	1.441347
O5	C25	1.324354
O6	C30	1.441430
O6	C23	1.320782
O7	C16	1.211889
O8	C21	1.215970
O9	C23	1.204833
O10	C25	1.205079
N11	C16	1.382350
N11	C14	1.427653
N11	C21	1.388275
N12	C15	1.372632
N12	C27	1.467016
N12	C16	1.379260
C13	C18	1.524403
C13	C17	1.518892
C13	C23	1.528960
C14	C20	1.380193
C14	C24	1.383963
C15	C22	1.341637
C15	C29	1.514787
C17	H33	1.089838
C17	H35	1.088720
C17	H34	1.088096
C18	H36	1.090081
C18	H37	1.089251
C18	H38	1.089417
C19	C26	1.396136
C19	C20	1.393075
C19	C25	1.486172
C20	H39	1.081567
C21	C22	1.439898
C22	H40	1.078170
C24	C28	1.382768
C24	H41	1.081811
C26	C28	1.386556
C27	H43	1.083006
C27	H42	1.086744
C27	H44	1.081930
C28	H45	1.080822
C30	H46	1.090833
C30	H47	1.089409
C30	C31	1.492137
C31	H48	1.085233
C31	C32	1.325960
C32	H50	1.083496
C32	H49	1.081936

Solvation input


CPCM Dielectric	-0.06053400Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.80633863	Eh
Nuclear Repulsion	3519.59398871	Eh
Electronic Energy	-5613.40032734	Eh
One Electron Energy	-9876.68248398	Eh
Two Electron Energy	4263.28215663	Eh
Potential Energy	-4180.62980709	Eh
Kinetic Energy	2086.82346846	Eh
Virial Ratio	2.00334617
Dispersion correction	-0.027404686	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.52929	-43.05230	-3.52301
y	15.90518	-15.46846	0.43672
z	11.43269	-9.71802	1.71468
μ [Debye]			10.02077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80633863	Eh
Final Single Point Energy	-2093.83374332
CPCM Dielectric	-0.060534	Eh
Nuclear Repulsion	3519.59398871	Eh
Dispersion correction	-0.027404686	Eh

Report data

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