tembotrione_CONF126_octanol

Title:	tembotrione_CONF126_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376287
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_CONF126_octanol
Cl	0.898996	-1.702929	0.469739
S	-3.230186	1.965169	0.751280
F	-1.650138	-3.547635	-2.136925
F	-3.535583	-2.893262	-2.956478
F	-3.486389	-4.052064	-1.141912
O	5.057276	0.161033	-1.559009
O	2.289877	0.936011	2.164312
O	2.608615	0.163519	-1.849085
O	-2.056067	-2.087317	0.131762
O	-3.360565	3.355093	0.323298
O	-4.191539	0.999366	0.223954
C	3.592541	0.731687	0.199308
C	5.875579	1.796894	1.557446
C	6.076244	0.711463	0.509129
C	4.568234	1.612947	2.267051
C	4.860342	0.535724	-0.331448
C	3.507562	1.125827	1.613978
C	2.475696	0.538268	-0.671582
C	1.073509	0.853305	-0.251204
C	-1.115203	0.115752	0.538272
C	-1.557584	1.434274	0.364911
C	0.219241	-0.133087	0.219413
C	0.593901	2.138281	-0.423521
C	-0.718755	2.433734	-0.106158
C	-1.966379	-1.028591	1.051060
C	-3.285609	1.946403	2.525677
C	-2.785629	-1.797128	-1.027256
C	-2.861239	-3.079898	-1.815753
H	5.930564	2.783502	1.081786
H	6.701297	1.758765	2.268112
H	6.261898	-0.251328	1.001947
H	6.939460	0.914512	-0.125570
H	4.486505	1.894992	3.311064
H	1.247176	2.917910	-0.793146
H	-1.075029	3.445799	-0.232287
H	-1.500192	-1.441473	1.947609
H	-2.963683	-0.699260	1.339781
H	-3.108581	0.944367	2.910830
H	-4.280293	2.281677	2.822375
H	-2.535098	2.632731	2.913483
H	-3.805270	-1.461340	-0.808693
H	-2.306776	-1.030436	-1.648733
H	4.147195	0.047081	-1.981634
H	2.284286	1.267816	3.070986

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	1.728911
S2	C26	1.775362
S2	C21	1.796866
S2	O10	1.460156
S2	O11	1.461180
F3	C28	1.337421
F4	C28	1.338218
F5	C28	1.337902
O6	H43	1.009873
O6	C16	1.298492
O7	H44	0.965497
O7	C17	1.349687
O8	C18	1.242826
O9	C27	1.399926
O9	C25	1.405010
C12	C18	1.429407
C12	C16	1.388317
C12	C17	1.471006
C13	H29	1.096664
C13	C15	1.498842
C13	H30	1.090096
C13	C14	1.522299
C14	H32	1.090511
C14	H31	1.097408
C14	C16	1.488580
C15	H33	1.084524
C15	C17	1.337466
C18	C19	1.497362
C19	C22	1.387164
C19	C23	1.382346
C20	C22	1.394393
C20	C21	1.401519
C20	C25	1.515577
C21	C24	1.387249
C23	H34	1.082226
C23	C24	1.382417
C24	H35	1.080331
C25	H36	1.091605
C25	H37	1.089236
C26	H38	1.088006
C26	H39	1.090795
C26	H40	1.088442
C27	H41	1.095532
C27	C28	1.507628
C27	H42	1.096973

Solvation input


CPCM Dielectric	-0.04725095Eh
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	-2266.90560380	Eh
Nuclear Repulsion	3216.17214972	Eh
Electronic Energy	-5483.07775353	Eh
One Electron Energy	-9519.38321957	Eh
Two Electron Energy	4036.30546604	Eh
Potential Energy	-4526.82030892	Eh
Kinetic Energy	2259.91470512	Eh
Virial Ratio	2.00309343
Dispersion correction	-0.025881820	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.12377	-19.72963	2.39414
y	27.13816	-25.04314	2.09502
z	21.01056	-17.23011	3.78045
μ [Debye]			12.55886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.9056038	Eh
Final Single Point Energy	-2266.93148562
CPCM Dielectric	-0.04725095	Eh
Nuclear Repulsion	3216.17214972	Eh
Dispersion correction	-0.025881820	Eh

Report data

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