tembotrione_CONF35_octanol

Title:	tembotrione_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376272
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_CONF35_octanol
Cl	0.890047	-0.407259	-1.756516
S	-3.605233	2.009982	0.313654
F	-2.153528	-3.655108	1.002952
F	-0.216032	-3.567557	0.078519
F	-1.710122	-4.921704	-0.686538
O	5.164961	1.637228	-0.440119
O	1.343071	-0.209027	1.577915
O	2.972003	2.705833	-0.818827
O	-1.768374	-1.407968	-0.521485
O	-3.839999	3.239321	1.064855
O	-4.345726	1.819830	-0.930672
C	3.152672	0.670008	0.325305
C	4.618750	-1.752822	0.664872
C	5.367528	-0.427636	0.709524
C	3.248139	-1.595827	1.251412
C	4.530184	0.677445	0.164656
C	2.573058	-0.454861	1.077315
C	2.410809	1.742980	-0.268495
C	0.916641	1.788611	-0.226310
C	-1.276677	0.855552	-0.746678
C	-1.841000	1.897398	-0.003737
C	0.113897	0.838340	-0.842606
C	0.313439	2.841666	0.440876
C	-1.062651	2.894996	0.563097
C	-2.044399	-0.292608	-1.343424
C	-3.928286	0.649318	1.405848
C	-2.023674	-2.639564	-1.128640
C	-1.522676	-3.698326	-0.177214
H	5.185420	-2.500610	1.219569
H	4.568671	-2.112638	-0.369847
H	6.313026	-0.475574	0.168103
H	5.605933	-0.170484	1.749276
H	2.810930	-2.412670	1.815075
H	0.920867	3.608501	0.903389
H	-1.512603	3.706243	1.116846
H	-3.116363	-0.104097	-1.403166
H	-1.707979	-0.462161	-2.372991
H	-3.344546	0.776049	2.315541
H	-3.685737	-0.300876	0.936418
H	-4.992677	0.678907	1.643104
H	-3.091760	-2.805094	-1.318630
H	-1.495763	-2.745845	-2.084940
H	4.472488	2.313590	-0.723326
H	0.971782	-1.018424	1.950868

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	1.728918
S2	O10	1.459689
S2	C21	1.796087
S2	O11	1.460423
S2	C26	1.774446
F3	C28	1.338893
F4	C28	1.337841
F5	C28	1.338357
O6	C16	1.299953
O6	H43	1.008559
O7	C17	1.350519
O7	H44	0.965439
O8	C18	1.242936
O9	C27	1.396655
O9	C25	1.412728
C12	C16	1.386868
C12	C18	1.433258
C12	C17	1.472006
C13	C14	1.522754
C13	H30	1.096640
C13	C15	1.499083
C13	H29	1.089950
C14	H31	1.090597
C14	C16	1.489708
C14	H32	1.097291
C15	C17	1.337104
C15	H33	1.084482
C18	C19	1.495460
C19	C22	1.388248
C19	C23	1.384888
C20	C22	1.393985
C20	C21	1.398522
C20	C25	1.504584
C21	C24	1.386481
C23	H34	1.082092
C23	C24	1.382536
C24	H35	1.080378
C25	H36	1.090052
C25	H37	1.096328
C26	H38	1.088281
C26	H40	1.090914
C26	H39	1.087227
C27	H42	1.097495
C27	H41	1.097408
C27	C28	1.509035

Solvation input


CPCM Dielectric	-0.04286426Eh
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	-2266.90671287	Eh
Nuclear Repulsion	3287.53399183	Eh
Electronic Energy	-5554.44070470	Eh
One Electron Energy	-9661.48348903	Eh
Two Electron Energy	4107.04278433	Eh
Potential Energy	-4526.82017645	Eh
Kinetic Energy	2259.91346358	Eh
Virial Ratio	2.00309448
Dispersion correction	-0.026580403	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.05753	-9.08021	0.97732
y	8.38340	-10.86243	-2.47903
z	7.62638	-6.76004	0.86634
μ [Debye]			7.12216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90671287	Eh
Final Single Point Energy	-2266.93329327
CPCM Dielectric	-0.04286426	Eh
Nuclear Repulsion	3287.53399183	Eh
Dispersion correction	-0.026580403	Eh

Report data

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