butafenacil_CONF112_gas

Title:	butafenacil_CONF112_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365125
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_CONF112_gas
Cl	3.337253	-2.472277	0.416494
F	-6.622599	1.424700	-0.201474
F	-6.660705	0.476640	-2.121865
F	-7.094189	-0.675982	-0.365008
O	3.625400	0.068366	-0.823602
O	4.460194	1.417051	1.296736
O	-2.481954	-0.632413	1.802337
O	-2.048711	-0.906417	-2.702208
O	5.128893	3.137520	0.032067
O	2.110281	1.662890	-0.441752
N	-2.267302	-0.784104	-0.443136
N	-4.326847	-0.194346	0.543690
C	4.687519	1.013382	-1.018274
C	-0.905019	-1.174273	-0.268749
C	-4.857919	-0.061696	-0.717371
C	-2.987793	-0.540191	0.714959
C	4.541944	1.736852	-2.347691
C	5.961327	0.170809	-0.993483
C	1.441326	-0.601237	-0.281442
C	0.101786	-0.249524	-0.435927
C	-2.750212	-0.675986	-1.751597
C	-4.141056	-0.276727	-1.828693
C	4.757569	2.005089	0.145513
C	-0.597489	-2.480514	0.066694
C	2.418680	0.502846	-0.509059
C	1.738939	-1.915156	0.085852
C	-5.072733	0.088034	1.770323
C	0.720650	-2.844259	0.254775
C	-6.322573	0.299772	-0.851106
C	4.454651	2.221330	2.465018
C	4.070205	1.388164	3.638972
C	3.768434	0.098232	3.630044
H	5.424172	2.344480	-2.539024
H	4.455491	1.007410	-3.152976
H	3.675447	2.392497	-2.371552
H	6.835385	0.811319	-1.103863
H	6.054696	-0.387248	-0.062942
H	5.956119	-0.539228	-1.820458
H	-0.140295	0.772523	-0.693043
H	-4.566042	-0.178326	-2.813810
H	-1.382622	-3.213278	0.195115
H	-4.519374	-0.329005	2.602505
H	-5.177164	1.158866	1.932215
H	-6.051387	-0.378990	1.750525
H	0.967214	-3.856583	0.541191
H	3.751196	3.051359	2.343267
H	5.441401	2.668498	2.624732
H	4.045517	1.937122	4.574750
H	3.497243	-0.406641	4.546526
H	3.774040	-0.501090	2.730310

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	1.724620
F2	C29	1.333229
F3	C29	1.326817
F4	C29	1.335582
O5	C25	1.320562
O5	C13	1.434939
O6	C23	1.326475
O6	C30	1.418372
O7	C16	1.202817
O8	C21	1.203687
O9	C23	1.197143
O10	C25	1.202224
N11	C21	1.398914
N11	C14	1.427746
N11	C16	1.385563
N12	C27	1.463118
N12	C15	1.374739
N12	C16	1.393559
C13	C18	1.527459
C13	C23	1.530618
C13	C17	1.520510
C14	C24	1.383243
C14	C20	1.377231
C15	C29	1.514515
C15	C22	1.339839
C17	H33	1.088185
C17	H35	1.086856
C17	H34	1.089974
C18	H38	1.089985
C18	H36	1.089226
C18	H37	1.089060
C19	C26	1.396374
C19	C20	1.393533
C19	C25	1.491988
C20	H39	1.081338
C21	C22	1.449068
C22	H40	1.077382
C24	H41	1.081605
C24	C28	1.380281
C26	C28	1.388769
C27	H44	1.084558
C27	H42	1.082892
C27	H43	1.088024
C28	H45	1.080568
C30	C31	1.490011
C30	H47	1.095054
C30	H46	1.094815
C31	H48	1.085193
C31	C32	1.324791
C32	H50	1.081083
C32	H49	1.080917

Total SCF energy

	Value	Units
Total Energy	-2093.78499628	Eh
Nuclear Repulsion	3519.16033792	Eh
Electronic Energy	-5612.94533420	Eh
One Electron Energy	-9875.34076635	Eh
Two Electron Energy	4262.39543215	Eh
Potential Energy	-4180.69056401	Eh
Kinetic Energy	2086.90556773	Eh
Virial Ratio	2.00329647
Dispersion correction	-0.028387456	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.22753	-46.26645	-1.03893
y	8.51426	-9.29200	-0.77774
z	11.10853	-10.38700	0.72153
μ [Debye]			3.77425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78499628	Eh
Final Single Point Energy	-2093.81338373
Nuclear Repulsion	3519.16033792	Eh
Dispersion correction	-0.028387456	Eh

Report data

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