tembotrione_CONF15_gas

Title:	tembotrione_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376328
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_CONF15_gas
Cl	1.474280	-0.446156	-1.655475
S	-3.314037	1.465842	0.387639
F	-3.862988	-2.937282	1.024665
F	-2.197660	-4.073622	0.270762
F	-4.150555	-4.302050	-0.618527
O	5.431171	2.145046	-0.575750
O	2.030457	-0.178799	1.658589
O	3.096892	2.948611	-0.726280
O	-2.083470	-1.444611	-0.511497
O	-3.719727	2.803329	0.785856
O	-4.015157	0.803585	-0.701442
C	3.620195	0.915456	0.304231
C	5.381522	-1.314310	0.471416
C	5.971570	0.090155	0.479725
C	4.059309	-1.327760	1.178136
C	4.964012	1.100846	0.040320
C	3.241923	-0.276334	1.071878
C	2.701618	1.898546	-0.203464
C	1.216971	1.726345	-0.118726
C	-0.854462	0.572607	-0.700255
C	-1.539451	1.526526	0.064596
C	0.533221	0.695265	-0.756370
C	0.494277	2.688180	0.562102
C	-0.879510	2.582152	0.672159
C	-1.574537	-0.518892	-1.445264
C	-3.393901	0.441463	1.846382
C	-3.000757	-2.321584	-1.089914
C	-3.300168	-3.415038	-0.090075
H	6.079649	-1.998345	0.954209
H	5.276568	-1.663834	-0.562672
H	6.859399	0.164717	-0.149335
H	6.278542	0.356059	1.498564
H	3.778536	-2.197134	1.761507
H	1.011279	3.517433	1.025449
H	-1.435216	3.329795	1.219997
H	-2.376234	-0.077961	-2.041249
H	-0.894821	-1.020749	-2.137755
H	-4.446952	0.363785	2.115780
H	-2.845023	0.928652	2.648823
H	-2.984677	-0.540717	1.638465
H	-3.934195	-1.813699	-1.362507
H	-2.600396	-2.795956	-1.996722
H	4.642009	2.739437	-0.767915
H	1.794356	-1.023777	2.051832

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	1.731134
S2	O10	1.453283
S2	C21	1.804770
S2	O11	1.454734
S2	C26	1.784282
F3	C28	1.337035
F4	C28	1.333964
F5	C28	1.337613
O6	H43	1.006481
O6	C16	1.299282
O7	C17	1.349590
O7	H44	0.961442
O8	C18	1.237827
O9	C25	1.409925
O9	C27	1.394655
C12	C16	1.381978
C12	C18	1.438056
C12	C17	1.467220
C13	C14	1.523400
C13	H29	1.090126
C13	H30	1.096595
C13	C15	1.499294
C14	H31	1.090649
C14	C16	1.493233
C14	H32	1.096800
C15	C17	1.336004
C15	H33	1.083959
C18	C19	1.497000
C19	C23	1.382368
C19	C22	1.391844
C20	C21	1.401488
C20	C25	1.504964
C20	C22	1.394223
C21	C24	1.385280
C23	H34	1.081500
C23	C24	1.382261
C24	H35	1.080697
C25	H36	1.091942
C25	H37	1.092437
C26	H39	1.087443
C26	H38	1.089736
C26	H40	1.084145
C27	H42	1.098917
C27	H41	1.097069
C27	C28	1.511611

Total SCF energy

	Value	Units
Total Energy	-2266.87692430	Eh
Nuclear Repulsion	3234.94281814	Eh
Electronic Energy	-5501.81974245	Eh
One Electron Energy	-9556.10231999	Eh
Two Electron Energy	4054.28257755	Eh
Potential Energy	-4526.87241006	Eh
Kinetic Energy	2259.99548575	Eh
Virial Ratio	2.00304489
Dispersion correction	-0.026270965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.16022	-19.58077	1.57945
y	9.80198	-10.96079	-1.15881
z	7.14233	-6.40323	0.73910
μ [Debye]			5.32189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.8769243	Eh
Final Single Point Energy	-2266.90319527
Nuclear Repulsion	3234.94281814	Eh
Dispersion correction	-0.026270965	Eh

Report data

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