tembotrione_CONF5_gas

Title:	tembotrione_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376306
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_CONF5_gas
Cl	0.864985	-0.004158	-2.458450
S	-3.615353	1.581576	0.431596
F	-0.838220	-3.759611	0.406991
F	-2.939961	-3.278337	0.530919
F	-1.470266	-1.811885	1.085130
O	5.117414	1.686360	-0.494953
O	1.622138	-1.247622	0.609513
O	2.798106	2.370517	-0.920734
O	-2.637429	-1.303680	-1.423019
O	-3.730297	2.548672	1.511939
O	-4.239694	1.860048	-0.851425
C	3.285014	0.385034	0.215709
C	5.107956	-0.993564	1.922873
C	5.642275	-0.313340	0.669233
C	3.727166	-1.525817	1.680357
C	4.642030	0.641237	0.106987
C	2.884421	-0.858512	0.885313
C	2.388053	1.365086	-0.327279
C	0.905947	1.277466	-0.129982
C	-1.310618	0.674651	-0.956997
C	-1.846180	1.314267	0.172717
C	0.076053	0.702353	-1.083674
C	0.341894	1.870787	0.979713
C	-1.034265	1.904587	1.125026
C	-2.169224	-0.075069	-1.949667
C	-4.254272	0.037574	1.053573
C	-1.684064	-2.305903	-1.224367
C	-1.741805	-2.787109	0.210274
H	5.114674	-0.284225	2.759374
H	5.783610	-1.800831	2.205952
H	5.839518	-1.066832	-0.102888
H	6.581914	0.208196	0.853932
H	3.424506	-2.447337	2.164399
H	0.974901	2.328296	1.728567
H	-1.471611	2.409981	1.973646
H	-3.057538	0.498300	-2.195974
H	-1.619964	-0.237099	-2.878502
H	-3.703949	-0.252037	1.944830
H	-4.196679	-0.733866	0.294040
H	-5.294646	0.232637	1.312094
H	-1.892233	-3.159984	-1.878762
H	-0.659317	-1.983609	-1.430410
H	4.317784	2.206960	-0.834378
H	1.386448	-1.997118	1.164071

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	1.735391
S2	C26	1.782979
S2	O11	1.453785
S2	C21	1.807884
S2	O10	1.454520
F3	C28	1.341985
F4	C28	1.334052
F5	C28	1.337972
O6	C16	1.296381
O6	H43	1.012740
O7	C17	1.349382
O7	H44	0.961680
O8	C18	1.237426
O9	C25	1.416354
O9	C27	1.397433
C12	C16	1.385263
C12	C18	1.435227
C12	C17	1.468077
C13	C15	1.499563
C13	H29	1.096787
C13	H30	1.090102
C13	C14	1.523094
C14	H31	1.096734
C14	C16	1.492591
C14	H32	1.090429
C15	H33	1.084020
C15	C17	1.337015
C18	C19	1.497745
C19	C22	1.388887
C19	C23	1.378988
C20	C22	1.392721
C20	C25	1.511515
C20	C21	1.404346
C21	C24	1.383682
C23	H34	1.082033
C23	C24	1.384222
C24	H35	1.080209
C25	H36	1.085597
C25	H37	1.091180
C26	H40	1.089615
C26	H38	1.086770
C26	H39	1.084125
C27	C28	1.514295
C27	H42	1.093816
C27	H41	1.095911

Total SCF energy

	Value	Units
Total Energy	-2266.87405414	Eh
Nuclear Repulsion	3344.63874028	Eh
Electronic Energy	-5611.51279442	Eh
One Electron Energy	-9775.13563305	Eh
Two Electron Energy	4163.62283863	Eh
Potential Energy	-4526.86160365	Eh
Kinetic Energy	2259.98754951	Eh
Virial Ratio	2.00304714
Dispersion correction	-0.028955521	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.87267	-13.21227	1.66040
y	2.87441	-4.90431	-2.02989
z	8.34524	-7.68301	0.66224
μ [Debye]			6.87506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.87405414	Eh
Final Single Point Energy	-2266.90300966
Nuclear Repulsion	3344.63874028	Eh
Dispersion correction	-0.028955521	Eh

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