butafenacil_CONF464_gas

Title:	butafenacil_CONF464_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365041
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_CONF464_gas
Cl	3.337347	-3.511031	0.382650
F	-6.057826	1.729863	-0.213643
F	-6.131859	0.777523	-2.130407
F	-6.657307	-0.336887	-0.373026
O	2.834665	0.615161	-1.027899
O	3.474077	1.957094	1.143899
O	-2.073146	-0.582151	1.841600
O	-1.620171	-0.922274	-2.655521
O	5.563814	2.310858	0.422909
O	4.096927	-0.731697	0.229745
N	-1.868300	-0.818624	-0.398092
N	-3.871121	-0.024188	0.562486
C	3.889370	1.580106	-1.149637
C	-0.592658	-1.432860	-0.205429
C	-4.381089	0.135301	-0.704375
C	-2.565983	-0.476863	0.748834
C	3.219547	2.815820	-1.745795
C	4.997617	1.076199	-2.062330
C	1.816954	-1.302455	-0.178681
C	0.569018	-0.708808	-0.368258
C	-2.314744	-0.643610	-1.713089
C	-3.667023	-0.129005	-1.806917
C	4.435966	1.960448	0.228787
C	-0.534503	-2.774367	0.128152
C	3.049004	-0.473536	-0.290914
C	1.863709	-2.656015	0.164115
C	-4.600282	0.338440	1.778003
C	0.690406	-3.383529	0.308249
C	-5.819974	0.586003	-0.855234
C	3.835190	2.248647	2.484368
C	2.665602	2.013143	3.378536
C	1.486136	1.518006	3.033685
H	2.819102	2.586206	-2.733417
H	2.404201	3.175012	-1.118610
H	3.947720	3.618313	-1.855915
H	5.720084	1.869384	-2.245208
H	5.532988	0.230800	-1.638155
H	4.573320	0.779620	-3.021777
H	0.509201	0.335898	-0.636763
H	-4.072782	-0.004667	-2.797277
H	-1.444244	-3.347749	0.246043
H	-4.090327	-0.109092	2.621888
H	-4.618333	1.416928	1.921988
H	-5.614017	-0.046846	1.756127
H	0.743151	-4.432345	0.562550
H	4.173368	3.287161	2.566638
H	4.676828	1.620366	2.793565
H	2.850431	2.277671	4.414756
H	0.710407	1.374410	3.772344
H	1.242895	1.225766	2.022186

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	1.717678
F2	C29	1.332902
F3	C29	1.326657
F4	C29	1.336180
O5	C13	1.434692
O5	C25	1.332047
O6	C30	1.418543
O6	C23	1.327656
O7	C16	1.203375
O8	C21	1.203438
O9	C23	1.196876
O10	C25	1.198280
N11	C21	1.399700
N11	C14	1.428869
N11	C16	1.385280
N12	C27	1.463098
N12	C15	1.374933
N12	C16	1.393924
C13	C18	1.521559
C13	C17	1.526780
C13	C23	1.530843
C14	C24	1.383582
C14	C20	1.378498
C15	C22	1.339906
C15	C29	1.515348
C17	H35	1.089200
C17	H34	1.089573
C17	H33	1.090172
C18	H36	1.088368
C18	H38	1.090195
C18	H37	1.086851
C19	C26	1.397075
C19	C25	1.489178
C19	C20	1.394884
C20	H39	1.080316
C21	C22	1.449924
C22	H40	1.077457
C24	H41	1.081801
C24	C28	1.379824
C26	C28	1.388053
C27	H42	1.082812
C27	H43	1.088207
C27	H44	1.084704
C28	H45	1.080493
C30	H46	1.095283
C30	C31	1.490951
C30	H47	1.094849
C31	H48	1.085306
C31	C32	1.324848
C32	H50	1.080602
C32	H49	1.080737

Total SCF energy

	Value	Units
Total Energy	-2093.78412799	Eh
Nuclear Repulsion	3559.33467426	Eh
Electronic Energy	-5653.11880225	Eh
One Electron Energy	-9955.53763291	Eh
Two Electron Energy	4302.41883066	Eh
Potential Energy	-4180.67518151	Eh
Kinetic Energy	2086.89105351	Eh
Virial Ratio	2.00330304
Dispersion correction	-0.028414981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.14348	-34.36884	-2.22536
y	18.51254	-17.95003	0.56250
z	8.65085	-8.29423	0.35662
μ [Debye]			5.90431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78412799	Eh
Final Single Point Energy	-2093.81254297
Nuclear Repulsion	3559.33467426	Eh
Dispersion correction	-0.028414981	Eh

Report data

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