butafenacil_CONF680_water

Title:	butafenacil_CONF680_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364635
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_CONF680_water
Cl	3.147197	-3.319518	-1.531652
F	-6.077273	1.451031	1.211145
F	-6.682179	0.773468	-0.727129
F	-6.743440	-0.584303	0.932056
O	2.507343	0.119133	0.913299
O	5.297196	2.224478	0.544313
O	-2.011186	-1.728464	1.659635
O	-2.315369	-0.222435	-2.597879
O	3.266327	2.423287	-0.375517
O	3.744255	-0.486888	-0.849579
N	-2.163136	-0.959910	-0.460361
N	-3.883294	-0.575378	1.092565
C	3.564254	0.916527	1.477067
C	-0.872991	-1.508810	-0.728692
C	-4.629440	-0.029053	0.078620
C	-2.649553	-1.128627	0.821835
C	4.660753	0.025408	2.039672
C	2.902144	1.717990	2.593270
C	1.523314	-1.326814	-0.610434
C	0.256337	-0.807614	-0.357026
C	-2.834470	-0.338438	-1.504399
C	-4.161097	0.109326	-1.171003
C	4.021209	1.921057	0.419190
C	-0.766752	-2.739712	-1.352153
C	2.719585	-0.536420	-0.218552
C	1.623040	-2.568731	-1.238652
C	-4.338824	-0.713967	2.480639
C	0.484777	-3.271834	-1.602640
C	-6.046589	0.408927	0.379348
C	5.825300	3.289537	-0.272506
C	5.409524	4.622088	0.252817
C	4.765184	5.523618	-0.475155
H	5.352599	0.612716	2.640814
H	4.210783	-0.716819	2.699287
H	5.233054	-0.495402	1.275385
H	2.542741	1.046612	3.373180
H	3.625581	2.397150	3.042840
H	2.062700	2.306498	2.223844
H	0.148937	0.156150	0.122465
H	-4.751663	0.542887	-1.962009
H	-1.652952	-3.291567	-1.635670
H	-3.487179	-0.596899	3.141162
H	-5.041053	0.065504	2.743380
H	-4.789103	-1.689239	2.650867
H	0.572698	-4.239678	-2.075591
H	5.534083	3.152781	-1.314810
H	6.905231	3.165035	-0.201467
H	5.687002	4.843119	1.278720
H	4.511859	6.495939	-0.073583
H	4.477351	5.328552	-1.501457

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	1.724119
F2	C29	1.333720
F3	C29	1.327086
F4	C29	1.333264
O5	C13	1.439004
O5	C25	1.325097
O6	C30	1.442372
O6	C23	1.317521
O7	C16	1.212116
O8	C21	1.215986
O9	C23	1.205670
O10	C25	1.204407
N11	C16	1.381699
N11	C14	1.427504
N11	C21	1.388140
N12	C15	1.372330
N12	C16	1.378947
N12	C27	1.467469
C13	C18	1.525333
C13	C17	1.520831
C13	C23	1.528722
C14	C24	1.383875
C14	C20	1.380287
C15	C22	1.341660
C15	C29	1.513465
C17	H34	1.090168
C17	H33	1.088556
C17	H35	1.087615
C18	H36	1.090036
C18	H37	1.089373
C18	H38	1.089717
C19	C26	1.395335
C19	C20	1.392485
C19	C25	1.486391
C20	H39	1.081798
C21	C22	1.439300
C22	H40	1.078162
C24	C28	1.382831
C24	H41	1.081793
C26	C28	1.386537
C27	H42	1.084110
C27	H44	1.087605
C27	H43	1.081542
C28	H45	1.080803
C30	H47	1.089403
C30	H46	1.090829
C30	C31	1.491485
C31	H48	1.085507
C31	C32	1.325848
C32	H50	1.083602
C32	H49	1.082054

Solvation input


CPCM Dielectric	-0.06090799Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.80616256	Eh
Nuclear Repulsion	3472.89255460	Eh
Electronic Energy	-5566.69871716	Eh
One Electron Energy	-9784.04090342	Eh
Two Electron Energy	4217.34218626	Eh
Potential Energy	-4180.63548633	Eh
Kinetic Energy	2086.82932377	Eh
Virial Ratio	2.00334327
Dispersion correction	-0.026637529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.37031	-44.80956	-1.43925
y	21.10155	-20.52838	0.57318
z	16.17917	-13.45966	2.71952
μ [Debye]			7.95535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80616256	Eh
Final Single Point Energy	-2093.83280009
CPCM Dielectric	-0.06090799	Eh
Nuclear Repulsion	3472.8925546	Eh
Dispersion correction	-0.026637529	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License