butafenacil_CONF366_water

Title:	butafenacil_CONF366_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364706
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_CONF366_water
Cl	3.209404	-3.061620	1.851194
F	-6.491415	1.077204	0.205567
F	-5.680993	1.739440	-1.663402
F	-6.513080	-0.244397	-1.477980
O	2.699990	-0.005025	-1.075799
O	3.264844	2.439597	-0.126071
O	-1.812025	-1.739028	-1.777401
O	-2.293545	-0.008269	2.377339
O	5.429190	2.141142	-0.614756
O	3.831649	-0.325230	0.823332
N	-2.041606	-0.845924	0.285331
N	-3.654205	-0.469603	-1.382091
C	3.780658	0.737739	-1.678046
C	-0.768366	-1.382188	0.644596
C	-4.432355	0.158502	-0.442508
C	-2.466411	-1.065375	-1.011321
C	3.163619	1.408451	-2.899304
C	4.906337	-0.195038	-2.089322
C	1.633271	-1.224541	0.588532
C	0.380010	-0.741951	0.221856
C	-2.751464	-0.158016	1.260664
C	-4.036152	0.325094	0.828531
C	4.269761	1.830061	-0.725534
C	-0.692445	-2.523567	1.423257
C	2.846299	-0.486468	0.148768
C	1.701245	-2.367982	1.385518
C	-4.033104	-0.644785	-2.789114
C	0.545906	-3.017536	1.791421
C	-5.792566	0.685577	-0.853221
C	3.553484	3.518966	0.786205
C	3.926451	3.001532	2.134752
C	3.199417	3.240970	3.218468
H	2.853261	0.652471	-3.620613
H	2.298499	2.016730	-2.638506
H	3.900570	2.048773	-3.382726
H	5.433650	-0.632298	-1.244072
H	4.501530	-1.001043	-2.700899
H	5.630718	0.343230	-2.698349
H	0.297494	0.152424	-0.381230
H	-4.649801	0.823180	1.561709
H	-1.590594	-3.034095	1.744026
H	-4.645093	0.178492	-3.134079
H	-3.135160	-0.637080	-3.396114
H	-4.555902	-1.586276	-2.941539
H	0.609624	-3.912728	2.393711
H	2.633516	4.098768	0.833510
H	4.335919	4.154974	0.368850
H	4.845416	2.430114	2.213476
H	3.502085	2.879484	4.192409
H	2.279765	3.812662	3.174086

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	1.724103
F2	C29	1.327702
F3	C29	1.333967
F4	C29	1.332034
O5	C25	1.323918
O5	C13	1.442998
O6	C30	1.442428
O6	C23	1.319374
O7	C16	1.211985
O8	C21	1.216173
O9	C23	1.205537
O10	C25	1.204968
N11	C16	1.382000
N11	C14	1.427512
N11	C21	1.388665
N12	C15	1.372170
N12	C16	1.379590
N12	C27	1.467640
C13	C17	1.523832
C13	C18	1.518675
C13	C23	1.529597
C14	C24	1.383771
C14	C20	1.381079
C15	C29	1.515476
C15	C22	1.341741
C17	H34	1.089244
C17	H33	1.090007
C17	H35	1.089406
C18	H36	1.087981
C18	H37	1.089743
C18	H38	1.088749
C19	C26	1.395444
C19	C20	1.392123
C19	C25	1.486466
C20	H39	1.081863
C21	C22	1.438943
C22	H40	1.078056
C24	C28	1.383135
C24	H41	1.081759
C26	C28	1.386177
C27	H43	1.083887
C27	H44	1.087638
C27	H42	1.082274
C28	H45	1.080825
C30	H46	1.088462
C30	H47	1.091282
C30	C31	1.491785
C31	H48	1.084994
C31	C32	1.326782
C32	H49	1.082054
C32	H50	1.083772

Solvation input


CPCM Dielectric	-0.05944043Eh
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	-2093.80646197	Eh
Nuclear Repulsion	3530.61430038	Eh
Electronic Energy	-5624.42076235	Eh
One Electron Energy	-9898.69094098	Eh
Two Electron Energy	4274.27017863	Eh
Potential Energy	-4180.61889386	Eh
Kinetic Energy	2086.81243189	Eh
Virial Ratio	2.00335154
Dispersion correction	-0.027242209	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.46504	-39.85389	-3.38885
y	14.07705	-13.52067	0.55638
z	-8.88504	6.80417	-2.08087
μ [Debye]			10.20648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80646197	Eh
Final Single Point Energy	-2093.83370418
CPCM Dielectric	-0.05944043	Eh
Nuclear Repulsion	3530.61430038	Eh
Dispersion correction	-0.027242209	Eh

Report data

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