butafenacil_CONF441_gas

Title:	butafenacil_CONF441_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365047
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_CONF441_gas
Cl	3.316261	-2.297468	0.623386
F	-7.137743	-0.378801	0.274240
F	-6.662844	1.291247	-1.008194
F	-6.970341	-0.657243	-1.844307
O	3.474252	0.128550	-0.893357
O	4.425192	1.377538	1.230901
O	-2.398023	0.142322	1.677716
O	-2.329782	-1.983441	-2.326459
O	5.086907	3.132943	0.007559
O	1.981743	1.710810	-0.378493
N	-2.350675	-0.893265	-0.333367
N	-4.311054	0.158401	0.448297
C	4.530338	1.074795	-1.110819
C	-0.974747	-1.213852	-0.126587
C	-4.973305	-0.314660	-0.659110
C	-2.977203	-0.177328	0.673245
C	4.310542	1.863772	-2.391822
C	5.796335	0.225351	-1.205212
C	1.348193	-0.560991	-0.188636
C	-0.002024	-0.267130	-0.363522
C	-2.952413	-1.358130	-1.507326
C	-4.361013	-1.033053	-1.610577
C	4.685966	2.006975	0.093875
C	-0.619683	-2.479123	0.304920
C	2.293785	0.554415	-0.480795
C	1.696062	-1.834478	0.265347
C	-4.943572	0.958731	1.496329
C	0.711538	-2.783495	0.507828
C	-6.450559	-0.011579	-0.808544
C	4.496273	2.135835	2.444827
C	5.898305	2.286631	2.936332
C	6.324068	1.765769	4.078524
H	4.169966	1.175237	-3.225296
H	3.448990	2.523662	-2.330627
H	5.184351	2.475914	-2.606398
H	5.948141	-0.367032	-0.303988
H	5.729634	-0.453484	-2.055400
H	6.665344	0.865638	-1.350940
H	-0.280490	0.724563	-0.693498
H	-4.883628	-1.400200	-2.478210
H	-1.378717	-3.226336	0.493037
H	-5.614028	1.695739	1.069352
H	-5.484056	0.334019	2.204866
H	-4.166226	1.487568	2.034454
H	0.994519	-3.763434	0.864527
H	3.895034	1.576334	3.160519
H	4.030523	3.112219	2.293670
H	6.570097	2.875828	2.322583
H	7.337330	1.912836	4.426394
H	5.676140	1.174860	4.714795

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	1.722671
F2	C29	1.333977
F3	C29	1.335021
F4	C29	1.326597
O5	C25	1.321011
O5	C13	1.434569
O6	C23	1.325527
O6	C30	1.433068
O7	C16	1.202742
O8	C21	1.204019
O9	C23	1.198336
O10	C25	1.202117
N11	C21	1.398702
N11	C14	1.427835
N11	C16	1.385053
N12	C16	1.393727
N12	C15	1.374305
N12	C27	1.462525
C13	C18	1.527486
C13	C23	1.531165
C13	C17	1.520449
C14	C24	1.383177
C14	C20	1.377901
C15	C29	1.515410
C15	C22	1.340254
C17	H34	1.086955
C17	H35	1.088257
C17	H33	1.090193
C18	H37	1.089993
C18	H38	1.089211
C18	H36	1.089113
C19	C26	1.396024
C19	C20	1.392848
C19	C25	1.491185
C20	H39	1.081611
C21	C22	1.449307
C22	H40	1.077363
C24	C28	1.380566
C24	H41	1.081595
C26	C28	1.388783
C27	H44	1.083288
C27	H42	1.083975
C27	H43	1.088307
C28	H45	1.080552
C30	H47	1.092290
C30	C31	1.493322
C30	H46	1.089378
C31	C32	1.325584
C31	H48	1.084041
C32	H49	1.081361
C32	H50	1.083432

Total SCF energy

	Value	Units
Total Energy	-2093.78430994	Eh
Nuclear Repulsion	3478.87133935	Eh
Electronic Energy	-5572.65564929	Eh
One Electron Energy	-9794.84591552	Eh
Two Electron Energy	4222.19026623	Eh
Potential Energy	-4180.68831322	Eh
Kinetic Energy	2086.90400328	Eh
Virial Ratio	2.00329690
Dispersion correction	-0.027257470	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.47077	-51.34653	-0.87576
y	14.62675	-15.15554	-0.52879
z	9.53752	-8.86455	0.67296
μ [Debye]			3.11248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78430994	Eh
Final Single Point Energy	-2093.81156741
Nuclear Repulsion	3478.87133935	Eh
Dispersion correction	-0.027257470	Eh

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