butafenacil_CONF556_gas

Title:	butafenacil_CONF556_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365031
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_CONF556_gas
Cl	3.356278	-3.014831	-1.533383
F	-6.721163	-0.256270	0.837814
F	-5.778826	1.572197	1.496333
F	-6.358403	1.328134	-0.553875
O	2.579411	0.187252	1.247663
O	3.165780	2.496843	0.073872
O	-2.068105	-1.968815	1.636017
O	-2.002268	0.191415	-2.348219
O	5.221030	2.519436	0.967643
O	3.891239	-0.307832	-0.496830
N	-2.021037	-0.869562	-0.339662
N	-3.862128	-0.666572	1.119577
C	3.586204	1.003368	1.862808
C	-0.716823	-1.391599	-0.598581
C	-4.482442	0.121842	0.179467
C	-2.611166	-1.226350	0.861043
C	4.720526	0.151794	2.413621
C	2.858978	1.726632	2.994361
C	1.676589	-1.185332	-0.397325
C	0.391951	-0.728564	-0.115910
C	-2.588874	-0.057593	-1.327130
C	-3.912376	0.428148	-0.994021
C	4.116468	2.065279	0.895893
C	-0.567578	-2.537999	-1.357205
C	2.849571	-0.405027	0.086511
C	1.818070	-2.340283	-1.167730
C	-4.473034	-1.041300	2.395168
C	0.698791	-3.015012	-1.634027
C	-5.850299	0.692679	0.493890
C	3.541988	3.471182	-0.906249
C	4.298206	2.854465	-2.035860
C	5.492131	3.274233	-2.425375
H	4.315419	-0.610950	3.079190
H	5.295067	-0.333736	1.629001
H	5.404730	0.771750	2.989323
H	2.475096	1.004965	3.715644
H	3.547596	2.390725	3.515071
H	2.023815	2.319434	2.622533
H	0.260655	0.167937	0.473465
H	-4.401712	1.049720	-1.725263
H	-1.436254	-3.060532	-1.734112
H	-5.201233	-1.839934	2.268021
H	-3.689445	-1.398882	3.051879
H	-4.943159	-0.186857	2.869038
H	0.825103	-3.914772	-2.218926
H	4.113389	4.280546	-0.447334
H	2.592143	3.878453	-1.255634
H	3.811173	2.033935	-2.551416
H	6.002031	2.826328	-3.266787
H	6.011223	4.073031	-1.910871

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	1.718953
F2	C29	1.333114
F3	C29	1.335497
F4	C29	1.326569
O5	C13	1.434601
O5	C25	1.331185
O6	C23	1.328824
O6	C30	1.432308
O7	C16	1.202811
O8	C21	1.203634
O9	C23	1.196438
O10	C25	1.197834
N11	C16	1.384645
N11	C14	1.428473
N11	C21	1.398866
N12	C15	1.374843
N12	C27	1.463133
N12	C16	1.394667
C13	C23	1.530934
C13	C18	1.527213
C13	C17	1.521598
C14	C20	1.379118
C14	C24	1.382757
C15	C22	1.340102
C15	C29	1.515173
C17	H33	1.090354
C17	H35	1.088078
C17	H34	1.086952
C18	H36	1.090146
C18	H37	1.089198
C18	H38	1.089572
C19	C26	1.395512
C19	C20	1.392166
C19	C25	1.489584
C20	H39	1.080886
C21	C22	1.448642
C22	H40	1.077273
C24	C28	1.381254
C24	H41	1.081526
C26	C28	1.387616
C27	H43	1.083119
C27	H42	1.088235
C27	H44	1.084271
C28	H45	1.080569
C30	H46	1.091866
C30	H47	1.090938
C30	C31	1.492725
C31	C32	1.324154
C31	H48	1.084559
C32	H50	1.082705
C32	H49	1.081014

Total SCF energy

	Value	Units
Total Energy	-2093.78370889	Eh
Nuclear Repulsion	3520.90920649	Eh
Electronic Energy	-5614.69291538	Eh
One Electron Energy	-9878.91081782	Eh
Two Electron Energy	4264.21790244	Eh
Potential Energy	-4180.69266951	Eh
Kinetic Energy	2086.90896062	Eh
Virial Ratio	2.00329423
Dispersion correction	-0.027330176	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.20373	-40.23985	-2.03611
y	14.04731	-13.95613	0.09118
z	10.58717	-9.61775	0.96942
μ [Debye]			5.73673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78370889	Eh
Final Single Point Energy	-2093.81103906
Nuclear Repulsion	3520.90920649	Eh
Dispersion correction	-0.027330176	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License