tembotrione_CONF9_octanol

Title:	tembotrione_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376244
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_CONF9_octanol
Cl	0.963732	-0.088410	-1.893060
S	-3.672415	1.803581	0.426574
F	-0.341630	-3.361694	0.089193
F	-1.972258	-4.150284	-1.068492
F	-2.173597	-3.945580	1.066306
O	5.121610	1.782566	-0.245364
O	1.485530	-0.625406	1.493577
O	2.855203	2.812213	-0.251529
O	-1.684416	-1.451316	-1.370247
O	-4.263655	0.468254	0.401831
O	-3.941438	2.641178	1.591361
C	3.186742	0.578675	0.374605
C	4.726219	-1.796137	0.054481
C	5.446953	-0.488833	0.356821
C	3.395409	-1.832866	0.743551
C	4.548340	0.681082	0.145820
C	2.684417	-0.709169	0.877319
C	2.369429	1.715485	0.070076
C	0.875171	1.658225	0.130489
C	-1.275530	0.834628	-0.686582
C	-1.889962	1.680650	0.244665
C	0.119139	0.861767	-0.720456
C	0.224231	2.494654	1.020852
C	-1.155307	2.507538	1.081754
C	-2.002271	-0.104068	-1.628100
C	-4.181117	2.704317	-1.017862
C	-2.233245	-1.968881	-0.190792
C	-1.675742	-3.361354	-0.029864
H	5.346735	-2.628501	0.385227
H	4.613719	-1.911794	-1.029841
H	6.347348	-0.373561	-0.247399
H	5.762424	-0.471383	1.407481
H	3.018680	-2.773276	1.130068
H	0.795202	3.134271	1.681114
H	-1.646055	3.163855	1.785974
H	-3.081026	0.043158	-1.610667
H	-1.679127	0.096596	-2.650455
H	-3.694544	3.677902	-1.022194
H	-5.263012	2.831664	-0.957937
H	-3.926997	2.157709	-1.923927
H	-1.962867	-1.387595	0.699432
H	-3.326335	-2.030863	-0.230816
H	4.404476	2.480369	-0.319647
H	1.182264	-1.509058	1.736072

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	1.729501
S2	O10	1.460574
S2	C21	1.795924
S2	O11	1.459682
S2	C26	1.776654
F3	C28	1.339414
F4	C28	1.337565
F5	C28	1.338196
O6	H43	1.003358
O6	C16	1.301895
O7	C17	1.350600
O7	H44	0.965202
O8	C18	1.241861
O9	C25	1.408047
O9	C27	1.400072
C12	C16	1.384478
C12	C18	1.432856
C12	C17	1.470916
C13	C14	1.523125
C13	H29	1.089616
C13	C15	1.499074
C13	H30	1.096260
C14	H31	1.090450
C14	H32	1.097139
C14	C16	1.490211
C15	C17	1.336450
C15	H33	1.084293
C18	C19	1.496575
C19	C22	1.389258
C19	C23	1.384226
C20	C22	1.395344
C20	C21	1.400179
C20	C25	1.515176
C21	C24	1.387148
C23	H34	1.082157
C23	C24	1.380942
C24	H35	1.080514
C25	H36	1.088895
C25	H37	1.090824
C26	H40	1.088261
C26	H39	1.091011
C26	H38	1.088412
C27	H42	1.095577
C27	H41	1.097040
C27	C28	1.508539

Solvation input


CPCM Dielectric	-0.04313975Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2266.90686190	Eh
Nuclear Repulsion	3301.85386913	Eh
Electronic Energy	-5568.76073103	Eh
One Electron Energy	-9690.46903589	Eh
Two Electron Energy	4121.70830486	Eh
Potential Energy	-4526.81593620	Eh
Kinetic Energy	2259.90907431	Eh
Virial Ratio	2.00309649
Dispersion correction	-0.027482286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.69274	-9.03978	0.65295
y	15.05844	-14.48413	0.57431
z	1.80174	-2.54335	-0.74161
μ [Debye]			2.90496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.9068619	Eh
Final Single Point Energy	-2266.93434418
CPCM Dielectric	-0.04313975	Eh
Nuclear Repulsion	3301.85386913	Eh
Dispersion correction	-0.027482286	Eh

Report data

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