butafenacil_CONF189_gas

Title:	butafenacil_CONF189_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365098
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_CONF189_gas
Cl	3.355180	-3.102670	0.124363
F	-6.942243	-0.065222	0.114302
F	-6.103112	1.751270	-0.699922
F	-6.603116	0.119803	-1.995054
O	3.710596	-0.288447	-0.052615
O	3.513932	2.055272	1.167931
O	-2.008689	0.048181	1.595254
O	-2.407621	-2.281860	-2.276893
O	4.827479	3.044078	-0.353133
O	2.288362	0.943712	-1.251700
N	-2.192370	-1.099848	-0.345895
N	-3.992712	0.174554	0.491240
C	4.786401	0.642854	-0.235223
C	-0.845371	-1.551697	-0.202158
C	-4.709679	-0.149240	-0.636180
C	-2.680622	-0.268256	0.648731
C	5.319075	0.595601	-1.659021
C	5.855643	0.194685	0.758711
C	1.524746	-1.101494	-0.338908
C	0.198973	-0.692653	-0.466312
C	-2.895758	-1.523316	-1.479929
C	-4.224999	-0.957591	-1.588428
C	4.361079	2.060936	0.149146
C	-0.589021	-2.857468	0.175143
C	2.541535	-0.044351	-0.614589
C	1.773025	-2.427730	0.022539
C	-4.492576	1.053995	1.548163
C	0.717139	-3.294263	0.273548
C	-6.102897	0.421813	-0.804064
C	3.036971	3.318294	1.646159
C	4.025798	3.989244	2.542825
C	3.805588	4.202616	3.832447
H	4.601112	0.968003	-2.385437
H	6.218248	1.202833	-1.740325
H	5.581157	-0.431035	-1.915553
H	6.195152	-0.811542	0.513357
H	6.713940	0.863521	0.709363
H	5.477788	0.190717	1.780217
H	-0.000691	0.324647	-0.773591
H	-4.792016	-1.214281	-2.467750
H	-1.402702	-3.539307	0.381052
H	-5.531285	0.841216	1.773279
H	-3.912649	0.870347	2.444409
H	-4.380879	2.102489	1.278216
H	0.925430	-4.319459	0.543990
H	2.121307	3.085241	2.188504
H	2.781980	3.959266	0.799238
H	4.949552	4.325243	2.085828
H	4.529137	4.711433	4.454488
H	2.892033	3.881287	4.318137

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	1.723115
F2	C29	1.336077
F3	C29	1.333530
F4	C29	1.326607
O5	C13	1.434581
O5	C25	1.319887
O6	C23	1.324995
O6	C30	1.432277
O7	C16	1.203134
O8	C21	1.203669
O9	C23	1.198491
O10	C25	1.202612
N11	C16	1.385358
N11	C21	1.400040
N11	C14	1.428018
N12	C16	1.393723
N12	C27	1.462999
N12	C15	1.374758
C13	C17	1.520913
C13	C18	1.527101
C13	C23	1.529573
C14	C24	1.383152
C14	C20	1.377820
C15	C29	1.515039
C15	C22	1.339822
C17	H34	1.088050
C17	H35	1.090173
C17	H33	1.087122
C18	H37	1.089243
C18	H36	1.089935
C18	H38	1.089158
C19	C26	1.396849
C19	C20	1.393218
C19	C25	1.492451
C20	H39	1.081289
C21	C22	1.448689
C22	H40	1.077314
C24	C28	1.380771
C24	H41	1.081379
C26	C28	1.388805
C27	H44	1.088433
C27	H42	1.083914
C27	H43	1.083189
C28	H45	1.080533
C30	H47	1.092310
C30	H46	1.089446
C30	C31	1.493975
C31	H48	1.084003
C31	C32	1.325573
C32	H49	1.081366
C32	H50	1.083388

Total SCF energy

	Value	Units
Total Energy	-2093.78479472	Eh
Nuclear Repulsion	3488.66622198	Eh
Electronic Energy	-5582.45101671	Eh
One Electron Energy	-9814.35388105	Eh
Two Electron Energy	4231.90286434	Eh
Potential Energy	-4180.68827750	Eh
Kinetic Energy	2086.90348278	Eh
Virial Ratio	2.00329738
Dispersion correction	-0.026919930	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.06725	-46.11516	-1.04791
y	18.38372	-18.47541	-0.09169
z	15.44710	-14.11024	1.33686
μ [Debye]			4.32383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78479472	Eh
Final Single Point Energy	-2093.81171465
Nuclear Repulsion	3488.66622198	Eh
Dispersion correction	-0.026919930	Eh

Report data

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