butafenacil_CONF208_gas

Title:	butafenacil_CONF208_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365092
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_CONF208_gas
Cl	3.417755	-3.522102	0.684728
F	-6.412432	0.516789	-0.071815
F	-5.470222	2.283126	-0.884974
F	-5.998954	0.657272	-2.172664
O	2.959440	0.349990	-1.219951
O	2.920040	1.941900	0.810218
O	-1.571863	0.341276	1.618133
O	-1.964827	-2.021367	-2.234633
O	4.994101	2.706589	0.439594
O	4.130975	-0.681299	0.387080
N	-1.769274	-0.856223	-0.291787
N	-3.477274	0.613444	0.406696
C	3.870987	1.454280	-1.290259
C	-0.505920	-1.474684	-0.037424
C	-4.169236	0.313919	-0.743568
C	-2.222960	0.054493	0.646434
C	3.181752	2.470139	-2.198718
C	5.219021	1.050647	-1.867461
C	1.902945	-1.381650	-0.074965
C	0.662382	-0.793806	-0.308400
C	-2.432987	-1.218006	-1.470697
C	-3.702858	-0.546481	-1.658352
C	4.026438	2.092001	0.094933
C	-0.460080	-2.765931	0.455777
C	3.132453	-0.564220	-0.263340
C	1.939365	-2.686410	0.417636
C	-3.941308	1.580806	1.401409
C	0.761635	-3.373848	0.672539
C	-5.524324	0.953671	-0.969591
C	2.927563	2.342943	2.184530
C	1.817592	1.607320	2.856383
C	1.994829	0.852016	3.930167
H	3.793018	3.367085	-2.287055
H	3.049127	2.051468	-3.196451
H	2.203292	2.756679	-1.813582
H	5.831279	1.935355	-2.031264
H	5.767103	0.379271	-1.212678
H	5.071156	0.560302	-2.829963
H	0.615425	0.215232	-0.691398
H	-4.249649	-0.783187	-2.555943
H	-1.374164	-3.305264	0.664395
H	-3.748299	2.602931	1.080799
H	-4.998375	1.454043	1.606469
H	-3.399820	1.405108	2.322692
H	0.805043	-4.388356	1.041944
H	2.782565	3.426204	2.237517
H	3.890305	2.112593	2.644256
H	0.825499	1.709511	2.429146
H	1.166545	0.340270	4.399669
H	2.971909	0.707947	4.374590

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	1.719115
F2	C29	1.336265
F3	C29	1.333243
F4	C29	1.326842
O5	C13	1.433638
O5	C25	1.334473
O6	C23	1.326001
O6	C30	1.431651
O7	C16	1.204313
O8	C21	1.203396
O9	C23	1.197030
O10	C25	1.197414
N11	C14	1.429426
N11	C21	1.400439
N11	C16	1.384013
N12	C15	1.375367
N12	C27	1.463069
N12	C16	1.393989
C13	C18	1.520946
C13	C23	1.532844
C13	C17	1.527191
C14	C24	1.382992
C14	C20	1.379113
C15	C29	1.515464
C15	C22	1.339637
C17	H33	1.089019
C17	H35	1.089871
C17	H34	1.090113
C18	H38	1.090281
C18	H37	1.086223
C18	H36	1.088301
C19	C26	1.395128
C19	C25	1.488411
C19	C20	1.392497
C20	H39	1.080301
C21	C22	1.448700
C22	H40	1.077348
C24	C28	1.381715
C24	H41	1.081643
C26	C28	1.387298
C27	H42	1.088477
C27	H44	1.082978
C27	H43	1.084209
C28	H45	1.080542
C30	C31	1.491497
C30	H47	1.091458
C30	H46	1.094206
C31	C32	1.324730
C31	H48	1.084999
C32	H49	1.080912
C32	H50	1.083030

Total SCF energy

	Value	Units
Total Energy	-2093.78334802	Eh
Nuclear Repulsion	3595.48270066	Eh
Electronic Energy	-5689.26604868	Eh
One Electron Energy	-10027.87687581	Eh
Two Electron Energy	4338.61082713	Eh
Potential Energy	-4180.68097861	Eh
Kinetic Energy	2086.89763060	Eh
Virial Ratio	2.00329950
Dispersion correction	-0.028990721	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.43381	-33.60052	-2.16670
y	17.19750	-16.45072	0.74678
z	8.02791	-7.84341	0.18449
μ [Debye]			5.84411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78334802	Eh
Final Single Point Energy	-2093.81233874
Nuclear Repulsion	3595.48270066	Eh
Dispersion correction	-0.028990721	Eh

Report data

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