tembotrione_CONF61_octanol

Title:	tembotrione_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376253
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_CONF61_octanol
Cl	1.271825	-0.430528	-2.135781
S	-3.150484	1.374308	0.724797
F	-2.816444	-3.862007	0.424942
F	-4.533221	-4.131127	-0.849752
F	-4.518685	-2.564167	0.629854
O	5.444548	2.008796	-1.012025
O	2.242506	-0.623462	1.212915
O	3.045990	2.390299	-1.446622
O	-2.283182	-1.416259	-0.656059
O	-3.407969	2.705846	1.268630
O	-4.021970	0.912981	-0.348741
C	3.761026	0.875833	0.191001
C	5.809543	0.120661	2.045817
C	6.191580	0.451710	0.610129
C	4.444504	-0.496987	2.103153
C	5.088943	1.157368	-0.098721
C	3.497710	-0.126924	1.234226
C	2.760752	1.578465	-0.550537
C	1.300597	1.441402	-0.247018
C	-0.891888	0.494927	-0.752485
C	-1.418300	1.345641	0.231695
C	0.483578	0.578159	-0.966270
C	0.742827	2.268045	0.707711
C	-0.617936	2.222408	0.947359
C	-1.748368	-0.457398	-1.542889
C	-3.195932	0.218650	2.073367
C	-3.176598	-2.277789	-1.299933
C	-3.759182	-3.209741	-0.265453
H	5.858035	1.028362	2.659173
H	6.551831	-0.562440	2.459016
H	6.380617	-0.474921	0.053356
H	7.105405	1.044460	0.558489
H	4.229603	-1.236848	2.866181
H	1.368236	2.947956	1.271352
H	-1.040081	2.877549	1.695979
H	-2.539845	0.093795	-2.057593
H	-1.159187	-0.950262	-2.319045
H	-4.233851	0.130569	2.395600
H	-2.589504	0.607577	2.888692
H	-2.814355	-0.745220	1.753034
H	-4.000609	-1.737207	-1.783081
H	-2.679417	-2.878988	-2.072356
H	4.597625	2.368782	-1.425559
H	2.122480	-1.240795	1.945739

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	1.733937
S2	O10	1.461180
S2	C21	1.801231
S2	O11	1.457667
S2	C26	1.776584
F3	C28	1.338227
F4	C28	1.337720
F5	C28	1.339845
O6	C16	1.298271
O6	H43	1.008900
O7	H44	0.965680
O7	C17	1.350015
O8	C18	1.242338
O9	C25	1.411350
O9	C27	1.398213
C12	C16	1.388007
C12	C18	1.429727
C12	C17	1.470774
C13	H30	1.090116
C13	C15	1.499369
C13	C14	1.522086
C13	H29	1.096576
C14	H31	1.097441
C14	C16	1.488701
C14	H32	1.090457
C15	H33	1.084338
C15	C17	1.337311
C18	C19	1.497652
C19	C22	1.389256
C19	C23	1.380563
C20	C22	1.394467
C20	C21	1.403365
C20	C25	1.505065
C21	C24	1.386174
C23	H34	1.082177
C23	C24	1.382458
C24	H35	1.080670
C25	H36	1.093238
C25	H37	1.092002
C26	H39	1.088014
C26	H38	1.090352
C26	H40	1.085016
C27	H42	1.097846
C27	H41	1.097568
C27	C28	1.509333

Solvation input


CPCM Dielectric	-0.04300987Eh
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	-2266.90656605	Eh
Nuclear Repulsion	3207.10173109	Eh
Electronic Energy	-5474.00829714	Eh
One Electron Energy	-9501.27223068	Eh
Two Electron Energy	4027.26393355	Eh
Potential Energy	-4526.80867836	Eh
Kinetic Energy	2259.90211231	Eh
Virial Ratio	2.00309945
Dispersion correction	-0.025891051	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.89657	-23.25588	2.64069
y	11.61584	-13.20256	-1.58671
z	12.86238	-11.28403	1.57835
μ [Debye]			8.79848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90656605	Eh
Final Single Point Energy	-2266.9324571
CPCM Dielectric	-0.04300987	Eh
Nuclear Repulsion	3207.10173109	Eh
Dispersion correction	-0.025891051	Eh

Report data

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