butafenacil_CONF798_gas

Title:	butafenacil_CONF798_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364988
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_CONF798_gas
Cl	3.397836	-3.538623	0.553084
F	-5.495711	2.227100	-0.808276
F	-5.986959	0.748158	-2.278313
F	-6.497710	0.405419	-0.224653
O	2.893065	0.476996	-1.030269
O	3.154668	2.062069	1.050320
O	-1.920967	-0.326411	1.776092
O	-1.740831	-1.565867	-2.580000
O	5.290570	2.518322	0.558040
O	4.059199	-0.684994	0.484069
N	-1.820430	-0.928770	-0.400496
N	-3.661805	0.280585	0.440805
C	3.899962	1.493805	-1.120128
C	-0.553183	-1.543344	-0.160614
C	-4.221871	0.243796	-0.814985
C	-2.430537	-0.324607	0.685328
C	3.251864	2.611988	-1.933636
C	5.152246	0.982362	-1.816270
C	1.851904	-1.378750	-0.085883
C	0.602991	-0.810742	-0.326169
C	-2.336781	-1.003659	-1.698547
C	-3.622021	-0.352784	-1.854148
C	4.226241	2.054994	0.265801
C	-0.487191	-2.871646	0.217735
C	3.066945	-0.522314	-0.166565
C	1.909376	-2.720716	0.293682
C	-4.326331	0.867590	1.604570
C	0.743497	-3.460604	0.433749
C	-5.564411	0.912451	-1.031570
C	3.313814	2.557103	2.371738
C	2.072824	2.309673	3.159231
C	1.005217	1.625411	2.776047
H	3.008371	2.254514	-2.934189
H	2.337223	2.973798	-1.464853
H	3.941844	3.448671	-2.033654
H	5.840945	1.805787	-1.994861
H	5.676396	0.231033	-1.232163
H	4.883484	0.553936	-2.782019
H	0.535736	0.223756	-0.632262
H	-4.063009	-0.373905	-2.836855
H	-1.392494	-3.450846	0.339929
H	-4.723217	1.850541	1.375659
H	-5.123556	0.223702	1.971309
H	-3.589649	0.978915	2.390663
H	0.805298	-4.502037	0.715215
H	3.539090	3.628426	2.344968
H	4.166798	2.071240	2.855974
H	2.099752	2.742484	4.154396
H	0.163462	1.491157	3.439987
H	0.922077	1.158923	1.805477

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	1.718073
F2	C29	1.335246
F3	C29	1.326615
F4	C29	1.333883
O5	C25	1.332231
O5	C13	1.433812
O6	C23	1.328077
O6	C30	1.420046
O7	C16	1.203923
O8	C21	1.203409
O9	C23	1.197027
O10	C25	1.197647
N11	C16	1.384289
N11	C14	1.428692
N11	C21	1.398986
N12	C16	1.393582
N12	C27	1.463051
N12	C15	1.375513
C13	C23	1.530422
C13	C18	1.521316
C13	C17	1.527141
C14	C24	1.382711
C14	C20	1.378714
C15	C29	1.515395
C15	C22	1.339995
C17	H35	1.089089
C17	H34	1.089602
C17	H33	1.090038
C18	H36	1.088223
C18	H37	1.086467
C18	H38	1.090162
C19	C25	1.488730
C19	C26	1.395796
C19	C20	1.392894
C20	H39	1.080927
C21	C22	1.449031
C22	H40	1.077325
C24	C28	1.381350
C24	H41	1.081655
C26	C28	1.387922
C27	H44	1.083068
C27	H42	1.084487
C27	H43	1.088419
C28	H45	1.080567
C30	H46	1.095079
C30	H47	1.094591
C30	C31	1.490444
C31	H48	1.085543
C31	C32	1.324700
C32	H50	1.080060
C32	H49	1.080459

Total SCF energy

	Value	Units
Total Energy	-2093.78462025	Eh
Nuclear Repulsion	3580.68500681	Eh
Electronic Energy	-5674.46962705	Eh
One Electron Energy	-9998.13692682	Eh
Two Electron Energy	4323.66729977	Eh
Potential Energy	-4180.68333943	Eh
Kinetic Energy	2086.89871918	Eh
Virial Ratio	2.00329959
Dispersion correction	-0.029085160	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.10083	-32.23369	-2.13287
y	18.02935	-17.31735	0.71200
z	8.10946	-7.93963	0.16982
μ [Debye]			5.73169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78462025	Eh
Final Single Point Energy	-2093.81370541
Nuclear Repulsion	3580.68500681	Eh
Dispersion correction	-0.029085160	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License