tembotrione_CONF17_octanol

Title:	tembotrione_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376281
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_CONF17_octanol
Cl	1.619117	-1.189190	-0.537417
S	-3.151833	1.113295	1.126800
F	-3.503943	-2.552455	-2.858309
F	-4.925948	-1.735677	-1.468583
F	-4.692460	-3.873925	-1.636677
O	5.269561	1.925535	-1.347389
O	2.601506	0.550028	2.261416
O	2.822776	2.319175	-1.421315
O	-2.280924	-1.499383	-0.628995
O	-3.577561	-0.179262	1.651957
O	-3.389901	2.290677	1.959036
C	3.805640	1.065961	0.293994
C	5.927972	-0.667977	1.078621
C	6.267997	0.639199	0.375236
C	4.716173	-0.496613	1.945028
C	5.062115	1.235230	-0.264575
C	3.727932	0.314715	1.555317
C	2.684069	1.614863	-0.407657
C	1.269186	1.395060	0.031498
C	-0.681428	-0.042033	0.353552
C	-1.397139	1.107450	0.720052
C	0.654553	0.147427	-0.001542
C	0.523923	2.502093	0.393740
C	-0.805500	2.360489	0.744784
C	-1.291090	-1.417320	0.371582
C	-3.925853	1.404698	-0.443711
C	-2.972992	-2.712687	-0.559046
C	-4.026078	-2.712942	-1.637449
H	6.782584	-0.981603	1.677954
H	5.772640	-1.456594	0.332524
H	7.052055	0.506931	-0.371404
H	6.641444	1.368956	1.104523
H	4.649389	-1.034718	2.884022
H	0.982171	3.481999	0.415906
H	-1.367493	3.237288	1.033716
H	-0.526013	-2.178014	0.204976
H	-1.710597	-1.614798	1.361493
H	-3.636696	0.636810	-1.153915
H	-3.625421	2.384689	-0.809031
H	-5.004624	1.386448	-0.283160
H	-2.309827	-3.572425	-0.719405
H	-3.465585	-2.852965	0.411599
H	4.379012	2.285417	-1.643736
H	2.582863	-0.014009	3.044565

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	1.733231
S2	O10	1.458677
S2	C21	1.801230
S2	O11	1.461342
S2	C26	1.774973
F3	C28	1.337490
F4	C28	1.339152
F5	C28	1.338636
O6	H43	1.005194
O6	C16	1.300785
O7	C17	1.350105
O7	H44	0.965302
O8	C18	1.242094
O9	C27	1.398556
O9	C25	1.409844
C12	C18	1.432316
C12	C16	1.385417
C12	C17	1.470151
C13	H30	1.096679
C13	C15	1.499494
C13	H29	1.089919
C13	C14	1.522851
C14	H32	1.097209
C14	C16	1.489551
C14	H31	1.090740
C15	C17	1.336693
C15	H33	1.084309
C18	C19	1.497686
C19	C23	1.382808
C19	C22	1.391206
C20	C21	1.402810
C20	C25	1.504469
C20	C22	1.395289
C21	C24	1.385913
C23	H34	1.081988
C23	C24	1.382262
C24	H35	1.080784
C25	H37	1.093118
C25	H36	1.091676
C26	H38	1.085197
C26	H40	1.090805
C26	H39	1.088164
C27	H42	1.097487
C27	C28	1.507297
C27	H41	1.097567

Solvation input


CPCM Dielectric	-0.04150054Eh
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	-2266.90673323	Eh
Nuclear Repulsion	3205.68359763	Eh
Electronic Energy	-5472.59033086	Eh
One Electron Energy	-9498.42979693	Eh
Two Electron Energy	4025.83946607	Eh
Potential Energy	-4526.81571254	Eh
Kinetic Energy	2259.90897930	Eh
Virial Ratio	2.00309648
Dispersion correction	-0.026053025	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.67252	-24.16682	2.50570
y	10.80402	-11.69193	-0.88791
z	13.14011	-12.52696	0.61315
μ [Debye]			6.93444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90673323	Eh
Final Single Point Energy	-2266.93278626
CPCM Dielectric	-0.04150054	Eh
Nuclear Repulsion	3205.68359763	Eh
Dispersion correction	-0.026053025	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License