tembotrione_CONF38_gas

Title:	tembotrione_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376313
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_CONF38_gas
Cl	0.811337	-0.754043	-1.193773
S	-3.706209	2.087420	0.176813
F	-2.157244	-4.914063	-0.846605
F	-0.558761	-3.812382	0.097164
F	-1.121829	-3.365876	-1.931448
O	5.073914	1.707262	-0.415001
O	1.480021	-0.231083	1.877521
O	2.829481	2.656299	-0.682711
O	-2.071140	-1.472004	0.086232
O	-3.924139	3.436916	0.669732
O	-4.344320	1.658108	-1.057924
C	3.158951	0.660635	0.482419
C	4.742373	-1.678793	0.787336
C	5.439429	-0.324595	0.752038
C	3.416661	-1.558120	1.477659
C	4.520032	0.734304	0.240408
C	2.684015	-0.453518	1.310011
C	2.332039	1.679839	-0.101136
C	0.837275	1.667796	-0.037884
C	-1.352919	0.685997	-0.483390
C	-1.928860	1.842388	0.051668
C	0.040929	0.629422	-0.508772
C	0.221037	2.811201	0.444035
C	-1.155642	2.899154	0.503356
C	-2.138089	-0.507691	-0.955510
C	-4.166660	0.959748	1.486126
C	-2.629917	-2.713599	-0.209622
C	-1.598710	-3.702109	-0.729291
H	5.379501	-2.396719	1.303780
H	4.620869	-2.056349	-0.235116
H	6.344573	-0.343093	0.143944
H	5.739780	-0.037423	1.766938
H	3.064541	-2.373588	2.098523
H	0.827074	3.639455	0.784237
H	-1.625421	3.790399	0.893041
H	-3.174184	-0.248263	-1.173810
H	-1.702961	-0.881182	-1.885557
H	-5.249227	1.020227	1.592473
H	-3.686147	1.275272	2.409269
H	-3.868313	-0.055994	1.240875
H	-3.043928	-3.124658	0.715214
H	-3.451793	-2.651989	-0.934440
H	4.325593	2.342712	-0.659125
H	1.141448	-1.051578	2.246782

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	1.725320
S2	O10	1.453135
S2	C21	1.798519
S2	O11	1.454672
S2	C26	1.788284
F3	C28	1.339610
F4	C28	1.332922
F5	C28	1.336282
O6	C16	1.297302
O6	H43	1.011621
O7	C17	1.349499
O7	H44	0.961352
O8	C18	1.240626
O9	C27	1.393312
O9	C25	1.421129
C12	C16	1.384391
C12	C18	1.436348
C12	C17	1.466905
C13	H29	1.089984
C13	C14	1.523478
C13	H30	1.096686
C13	C15	1.499540
C14	H31	1.090599
C14	C16	1.492757
C14	H32	1.096677
C15	H33	1.083720
C15	C17	1.336047
C18	C19	1.496150
C19	C22	1.390728
C19	C23	1.385413
C20	C22	1.395227
C20	C21	1.398297
C20	C25	1.504753
C21	C24	1.385151
C23	H34	1.081214
C23	C24	1.380761
C24	H35	1.080215
C25	H37	1.092620
C25	H36	1.090161
C26	H40	1.086688
C26	H39	1.087493
C26	H38	1.089458
C27	H41	1.093479
C27	C28	1.520064
C27	H42	1.097560

Total SCF energy

	Value	Units
Total Energy	-2266.87413338	Eh
Nuclear Repulsion	3280.92624726	Eh
Electronic Energy	-5547.80038065	Eh
One Electron Energy	-9648.10870467	Eh
Two Electron Energy	4100.30832402	Eh
Potential Energy	-4526.87451733	Eh
Kinetic Energy	2260.00038395	Eh
Virial Ratio	2.00304148
Dispersion correction	-0.026378518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.43337	-7.98411	0.44926
y	9.93371	-11.52096	-1.58725
z	14.14019	-12.59453	1.54566
μ [Debye]			5.74596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.87413338	Eh
Final Single Point Energy	-2266.9005119
Nuclear Repulsion	3280.92624726	Eh
Dispersion correction	-0.026378518	Eh

Report data

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