butafenacil_CONF731_gas

Title:	butafenacil_CONF731_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364997
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_CONF731_gas
Cl	3.461321	-3.727898	0.148588
F	-5.526661	1.956781	0.615494
F	-5.278537	2.193359	-1.495676
F	-6.382445	0.514411	-0.744513
O	3.415044	0.003897	-0.750326
O	2.708465	2.139547	0.580609
O	-2.387648	-1.753429	1.663932
O	-1.075571	-0.050801	-2.335900
O	4.826322	2.606833	1.139705
O	3.667491	-0.611296	1.393525
N	-1.726291	-0.930101	-0.339919
N	-3.833449	-0.379834	0.576496
C	4.395966	1.047733	-0.655362
C	-0.481886	-1.622442	-0.216961
C	-4.040557	0.479888	-0.474997
C	-2.626806	-1.068004	0.705298
C	4.273967	1.813334	-1.971308
C	5.802664	0.496275	-0.485233
C	1.897716	-1.531015	0.090638
C	0.673566	-0.890943	-0.024276
C	-1.907003	-0.120400	-1.467566
C	-3.151049	0.622494	-1.466963
C	4.029837	2.001891	0.484651
C	-0.424226	-3.001899	-0.316066
C	3.105612	-0.689602	0.339744
C	1.948288	-2.914231	0.014810
C	-4.794499	-0.587667	1.660024
C	0.792507	-3.650250	-0.196107
C	-5.320187	1.292736	-0.521908
C	2.191585	2.952343	1.620980
C	0.736485	3.185212	1.393678
C	0.045490	2.898196	0.298978
H	4.544220	1.165129	-2.804877
H	3.259831	2.175082	-2.136021
H	4.951455	2.666336	-1.974048
H	6.528938	1.303235	-0.563165
H	5.947195	0.007688	0.474300
H	6.010554	-0.220250	-1.280189
H	0.624697	0.186593	0.054005
H	-3.315301	1.292645	-2.294349
H	-1.323664	-3.578221	-0.483449
H	-4.709733	0.183288	2.423483
H	-5.808574	-0.616347	1.277665
H	-4.585615	-1.545318	2.121776
H	0.845971	-4.727147	-0.269412
H	2.720750	3.909354	1.668091
H	2.350957	2.457692	2.584419
H	0.232431	3.656519	2.231110
H	-1.009634	3.127359	0.240286
H	0.489027	2.444891	-0.577645

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	1.723142
F2	C29	1.333143
F3	C29	1.327057
F4	C29	1.335565
O5	C13	1.435556
O5	C25	1.328511
O6	C30	1.417806
O6	C23	1.331984
O7	C16	1.202490
O8	C21	1.204212
O9	C23	1.195591
O10	C25	1.196785
N11	C21	1.399950
N11	C14	1.429335
N11	C16	1.386515
N12	C16	1.395047
N12	C27	1.463163
N12	C15	1.373919
C13	C18	1.520477
C13	C17	1.527332
C13	C23	1.531045
C14	C20	1.381046
C14	C24	1.384214
C15	C29	1.516699
C15	C22	1.339984
C17	H33	1.089974
C17	H35	1.089316
C17	H34	1.089249
C18	H38	1.090221
C18	H37	1.086421
C18	H36	1.088454
C19	C20	1.386160
C19	C26	1.386216
C19	C25	1.492998
C20	H39	1.081480
C21	C22	1.448980
C22	H40	1.077334
C24	H41	1.081274
C24	C28	1.383903
C26	C28	1.386376
C27	H42	1.088314
C27	H44	1.083486
C27	H43	1.084144
C28	H45	1.080712
C30	H47	1.094666
C30	C31	1.491043
C30	H46	1.094580
C31	C32	1.325979
C31	H48	1.085124
C32	H49	1.081317
C32	H50	1.081979

Total SCF energy

	Value	Units
Total Energy	-2093.78268867	Eh
Nuclear Repulsion	3608.78148100	Eh
Electronic Energy	-5702.56416967	Eh
One Electron Energy	-10054.11937927	Eh
Two Electron Energy	4351.55520960	Eh
Potential Energy	-4180.66720516	Eh
Kinetic Energy	2086.88451649	Eh
Virial Ratio	2.00330549
Dispersion correction	-0.030133332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.05567	-29.96694	-1.91128
y	13.79237	-13.42413	0.36824
z	2.21964	-2.55923	-0.33958
μ [Debye]			5.02215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78268867	Eh
Final Single Point Energy	-2093.812822
Nuclear Repulsion	3608.781481	Eh
Dispersion correction	-0.030133332	Eh

Report data

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