tembotrione_CONF4_gas

Title:	tembotrione_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376311
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H16ClF3O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
tembotrione_CONF4_gas
Cl	1.108243	-0.096026	-2.101642
S	-3.741967	1.572658	0.040460
F	-2.828809	-3.471849	0.623448
F	-1.598471	-1.892766	1.410379
F	-0.704009	-3.774912	0.861606
O	5.067995	1.839264	-0.089233
O	1.469962	-0.850659	1.257348
O	2.776076	2.739693	-0.193744
O	-2.374157	-1.479078	-1.260662
O	-4.032738	2.655608	0.966397
O	-4.235868	1.644830	-1.325173
C	3.175694	0.494292	0.328923
C	4.895104	-1.769233	0.092441
C	5.496535	-0.423291	0.474576
C	3.517932	-1.906685	0.668169
C	4.539512	0.692643	0.214507
C	2.723102	-0.835880	0.754647
C	2.319760	1.612903	0.038937
C	0.828537	1.493914	0.023691
C	-1.246873	0.640470	-0.945414
C	-1.941800	1.402225	0.006617
C	0.144021	0.732054	-0.916089
C	0.103644	2.234709	0.936202
C	-1.278165	2.192817	0.928955
C	-1.950409	-0.291790	-1.905603
C	-4.346394	0.071427	0.787904
C	-1.374419	-2.383387	-0.896124
C	-1.641594	-2.879760	0.508555
H	5.542568	-2.566393	0.457677
H	4.874983	-1.868281	-0.999341
H	6.432868	-0.228968	-0.049524
H	5.722292	-0.412063	1.547789
H	3.177630	-2.880589	1.001495
H	0.620604	2.854237	1.656236
H	-1.837230	2.793333	1.631406
H	-2.851051	0.171581	-2.296401
H	-1.308475	-0.517873	-2.758771
H	-3.888492	-0.058268	1.765287
H	-4.143858	-0.782860	0.151301
H	-5.421300	0.209403	0.901033
H	-1.363420	-3.246658	-1.572720
H	-0.370154	-1.951764	-0.906145
H	4.302975	2.488598	-0.188486
H	1.246727	-1.740897	1.544669

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	C22	1.738096
S2	C26	1.782610
S2	O11	1.453995
S2	C21	1.808534
S2	O10	1.454197
F3	C28	1.331634
F4	C28	1.337648
F5	C28	1.343506
O6	H43	1.008336
O6	C16	1.298573
O7	C17	1.350291
O7	H44	0.961723
O8	C18	1.237748
O9	C27	1.396474
O9	C25	1.416038
C12	C16	1.382908
C12	C18	1.438056
C12	C17	1.468141
C13	C14	1.522927
C13	H29	1.089987
C13	H30	1.096450
C13	C15	1.498986
C14	H31	1.090487
C14	H32	1.096758
C14	C16	1.492929
C15	C17	1.336359
C15	H33	1.084159
C18	C19	1.496040
C19	C23	1.380914
C19	C22	1.390029
C20	C21	1.403409
C20	C25	1.511964
C20	C22	1.394214
C21	C24	1.384252
C23	H34	1.081440
C23	C24	1.382463
C24	H35	1.080097
C25	H37	1.091370
C25	H36	1.085630
C26	H38	1.087094
C26	H40	1.089614
C26	H39	1.084477
C27	C28	1.513569
C27	H41	1.096877
C27	H42	1.093136

Total SCF energy

	Value	Units
Total Energy	-2266.87495426	Eh
Nuclear Repulsion	3351.19943622	Eh
Electronic Energy	-5618.07439048	Eh
One Electron Energy	-9788.01614428	Eh
Two Electron Energy	4169.94175380	Eh
Potential Energy	-4526.86464284	Eh
Kinetic Energy	2259.98968858	Eh
Virial Ratio	2.00304659
Dispersion correction	-0.029111226	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.94682	-12.31613	1.63069
y	1.80369	-3.83389	-2.03019
z	2.22922	-1.79577	0.43346
μ [Debye]			6.70992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.87495426	Eh
Final Single Point Energy	-2266.90406549
Nuclear Repulsion	3351.19943622	Eh
Dispersion correction	-0.029111226	Eh

Report data

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