butafenacil_CONF527_gas

Title:	butafenacil_CONF527_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365037
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_CONF527_gas
Cl	3.328405	-2.000548	-1.559772
F	-6.571503	0.324134	1.854195
F	-6.704660	1.398893	0.008333
F	-7.119096	-0.705739	0.036476
O	3.582707	-0.339628	0.734641
O	4.644658	1.772079	-0.471280
O	-2.416054	-2.405531	1.114956
O	-2.146274	1.181181	-1.642353
O	5.201936	2.693911	1.490660
O	2.146148	1.345146	1.023820
N	-2.284310	-0.629397	-0.276431
N	-4.300924	-1.163809	0.823346
C	4.645008	0.349207	1.410901
C	-0.922137	-0.960241	-0.549304
C	-4.873281	-0.050805	0.253433
C	-2.959908	-1.466546	0.595156
C	5.897628	-0.461056	1.085748
C	4.400426	0.391520	2.910963
C	1.431029	-0.565232	-0.174794
C	0.092619	-0.265889	0.071598
C	-2.812271	0.506179	-0.901948
C	-4.198633	0.765667	-0.567277
C	4.833822	1.757944	0.841475
C	-0.621746	-1.962969	-1.453818
C	2.416933	0.261577	0.579361
C	1.723519	-1.573917	-1.094868
C	-5.005718	-2.054618	1.745658
C	0.697500	-2.262685	-1.728347
C	-6.330448	0.245062	0.545074
C	4.772735	3.013987	-1.144262
C	4.542287	2.815888	-2.602854
C	4.256234	1.675883	-3.213924
H	6.772502	0.008246	1.534219
H	5.808950	-1.468426	1.492495
H	6.057063	-0.537815	0.011149
H	5.274340	0.793406	3.419919
H	3.547893	1.012247	3.175095
H	4.231040	-0.619646	3.281601
H	-0.142615	0.527592	0.767537
H	-4.653308	1.633866	-1.014892
H	-1.412783	-2.507269	-1.951614
H	-4.430786	-2.968257	1.835397
H	-5.096940	-1.610535	2.735122
H	-5.988777	-2.312233	1.365746
H	0.938904	-3.033894	-2.445683
H	5.767030	3.439624	-0.973566
H	4.050917	3.732313	-0.742044
H	4.625024	3.728094	-3.184910
H	4.107658	1.651614	-4.284367
H	4.157152	0.735889	-2.689409

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	1.724473
F2	C29	1.333476
F3	C29	1.326443
F4	C29	1.335912
O5	C13	1.435376
O5	C25	1.320829
O6	C23	1.326389
O6	C30	1.418324
O7	C16	1.203188
O8	C21	1.203071
O9	C23	1.197073
O10	C25	1.202077
N11	C21	1.399838
N11	C16	1.384527
N11	C14	1.428087
N12	C27	1.463193
N12	C16	1.393572
N12	C15	1.375199
C13	C18	1.520459
C13	C17	1.526862
C13	C23	1.531155
C14	C24	1.383417
C14	C20	1.377452
C15	C29	1.515232
C15	C22	1.339903
C17	H35	1.089070
C17	H33	1.089392
C17	H34	1.090001
C18	H37	1.087143
C18	H36	1.088244
C18	H38	1.090193
C19	C26	1.396256
C19	C20	1.393433
C19	C25	1.491432
C20	H39	1.081332
C21	C22	1.449599
C22	H40	1.077431
C24	C28	1.380437
C24	H41	1.081574
C26	C28	1.388673
C27	H42	1.083206
C27	H43	1.088380
C27	H44	1.084944
C28	H45	1.080560
C30	H46	1.094955
C30	C31	1.489913
C30	H47	1.094894
C31	H48	1.085244
C31	C32	1.324705
C32	H49	1.080977
C32	H50	1.080982

Total SCF energy

	Value	Units
Total Energy	-2093.78478060	Eh
Nuclear Repulsion	3513.23050371	Eh
Electronic Energy	-5607.01528431	Eh
One Electron Energy	-9863.52243648	Eh
Two Electron Energy	4256.50715217	Eh
Potential Energy	-4180.68402973	Eh
Kinetic Energy	2086.89924913	Eh
Virial Ratio	2.00329941
Dispersion correction	-0.028289689	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.29899	-47.31984	-1.02084
y	3.98961	-5.17930	-1.18968
z	2.93587	-3.02404	-0.08818
μ [Debye]			3.99090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.7847806	Eh
Final Single Point Energy	-2093.81307029
Nuclear Repulsion	3513.23050371	Eh
Dispersion correction	-0.028289689	Eh

Report data

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