butafenacil_CONF208_water

Title:	butafenacil_CONF208_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364730
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_CONF208_water
Cl	3.383640	-3.502193	0.659445
F	-6.296062	0.951848	0.038652
F	-5.289458	2.373779	-1.239282
F	-6.117240	0.579722	-2.062651
O	2.931830	0.339741	-1.142446
O	2.727640	2.166863	0.725838
O	-1.663888	0.132917	1.664693
O	-2.031483	-2.025726	-2.294880
O	4.930477	2.587221	0.636076
O	3.931346	-0.545704	0.653240
N	-1.840881	-0.919702	-0.324661
N	-3.451779	0.649341	0.359205
C	3.859059	1.445045	-1.203314
C	-0.579996	-1.543206	-0.080926
C	-4.167964	0.356927	-0.775106
C	-2.285708	-0.032744	0.637121
C	3.242421	2.430914	-2.188558
C	5.225443	0.993809	-1.686025
C	1.819687	-1.384471	-0.043672
C	0.574945	-0.816650	-0.294863
C	-2.500871	-1.228107	-1.506195
C	-3.748221	-0.533312	-1.686428
C	3.925178	2.113029	0.173125
C	-0.517470	-2.853615	0.356811
C	3.019942	-0.515782	-0.134453
C	1.876963	-2.708677	0.391032
C	-3.885231	1.616987	1.374178
C	0.716367	-3.442198	0.577053
C	-5.480809	1.073701	-1.008273
C	2.572161	2.558320	2.105687
C	1.984942	1.402379	2.843828
C	2.601410	0.800894	3.852348
H	3.857348	3.328020	-2.245534
H	3.203426	1.988763	-3.183972
H	2.234050	2.724333	-1.898978
H	5.854152	1.860809	-1.880052
H	5.743488	0.350510	-0.978904
H	5.114144	0.455443	-2.626733
H	0.502838	0.209500	-0.629638
H	-4.313837	-0.755767	-2.576927
H	-1.421531	-3.422806	0.526221
H	-4.342257	2.484629	0.915906
H	-4.571272	1.162773	2.084323
H	-3.014681	1.971945	1.910332
H	0.770659	-4.471658	0.901817
H	1.899178	3.416347	2.105667
H	3.523662	2.865917	2.537260
H	1.005189	1.063795	2.520171
H	2.146184	-0.028114	4.378326
H	3.579889	1.117061	4.194214

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	1.723888
F2	C29	1.332493
F3	C29	1.334235
F4	C29	1.326941
O5	C13	1.444007
O5	C25	1.325041
O6	C23	1.320033
O6	C30	1.442704
O7	C16	1.212439
O8	C21	1.215954
O9	C23	1.204080
O10	C25	1.204995
N11	C14	1.427584
N11	C21	1.388064
N11	C16	1.381879
N12	C27	1.467784
N12	C15	1.372985
N12	C16	1.379202
C13	C23	1.531391
C13	C17	1.524102
C13	C18	1.517771
C14	C24	1.383002
C14	C20	1.381138
C15	C29	1.513834
C15	C22	1.341349
C17	H33	1.089119
C17	H35	1.089387
C17	H34	1.089893
C18	H38	1.089567
C18	H37	1.087301
C18	H36	1.088398
C19	C25	1.484410
C19	C26	1.394908
C19	C20	1.391007
C20	H39	1.081784
C21	C22	1.439134
C22	H40	1.078145
C24	C28	1.384662
C24	H41	1.081667
C26	C28	1.385511
C27	H44	1.082272
C27	H42	1.082446
C27	H43	1.086862
C28	H45	1.080836
C30	H46	1.090466
C30	H47	1.089140
C30	C31	1.491938
C31	C32	1.326246
C31	H48	1.085960
C32	H50	1.083631
C32	H49	1.082191

Solvation input


CPCM Dielectric	-0.05826910Eh
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	-2093.80400302	Eh
Nuclear Repulsion	3603.22156984	Eh
Electronic Energy	-5697.02557286	Eh
One Electron Energy	-10043.64576433	Eh
Two Electron Energy	4346.62019147	Eh
Potential Energy	-4180.63932551	Eh
Kinetic Energy	2086.83532249	Eh
Virial Ratio	2.00333935
Dispersion correction	-0.029400861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.31402	-35.75918	-3.44516
y	16.37897	-14.96829	1.41069
z	8.02985	-8.19509	-0.16524
μ [Debye]			9.47190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80400302	Eh
Final Single Point Energy	-2093.83340388
CPCM Dielectric	-0.0582691	Eh
Nuclear Repulsion	3603.22156984	Eh
Dispersion correction	-0.029400861	Eh

Report data

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