tembotrione_CONF102_octanol

Title:	tembotrione_CONF102_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376292
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_CONF102_octanol
Cl	1.019617	-0.825413	1.669020
S	-3.199430	1.727849	-0.799105
F	-3.706717	-3.307563	-0.752742
F	-4.100710	-2.711157	1.276653
F	-3.444322	-4.720926	0.855081
O	5.314112	1.489593	1.398583
O	2.126922	-0.264348	-1.593845
O	2.935782	2.060133	1.690502
O	-1.574318	-1.764766	0.117614
O	-4.033243	1.585579	0.391566
O	-3.314368	2.963243	-1.568363
C	3.667200	0.797027	-0.142184
C	5.827130	0.152429	-1.919538
C	6.076391	0.174162	-0.418362
C	4.419674	-0.266226	-2.219921
C	4.978312	0.868243	0.309310
C	3.422828	0.050943	-1.386297
C	2.663793	1.436414	0.650037
C	1.218597	1.436544	0.261870
C	-1.016936	0.482932	0.454283
C	-1.475959	1.541385	-0.338562
C	0.348196	0.461194	0.726611
C	0.722910	2.477067	-0.501046
C	-0.624119	2.529113	-0.808065
C	-1.875877	-0.652148	0.943266
C	-3.510829	0.381147	-1.913869
C	-1.824375	-3.026859	0.659328
C	-3.275991	-3.438840	0.508126
H	6.535174	-0.533734	-2.385008
H	6.040239	1.141722	-2.343115
H	7.033401	0.636127	-0.173304
H	6.108380	-0.852547	-0.032067
H	4.212972	-0.805933	-3.137667
H	1.388754	3.248051	-0.866429
H	-0.996952	3.339986	-1.416756
H	-1.643324	-0.863208	1.993069
H	-2.934119	-0.400098	0.909570
H	-2.846949	0.469516	-2.771548
H	-4.547408	0.471095	-2.240949
H	-3.365888	-0.579609	-1.427897
H	-1.208950	-3.744275	0.111662
H	-1.549863	-3.094685	1.718726
H	4.466300	1.870713	1.794767
H	2.027707	-0.700909	-2.449284

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	1.730404
S2	C21	1.793661
S2	O10	1.460542
S2	O11	1.459852
S2	C26	1.775746
F3	C28	1.338860
F4	C28	1.341759
F5	C28	1.338827
O6	C16	1.298212
O6	H43	1.010445
O7	C17	1.349762
O7	H44	0.965508
O8	C18	1.243210
O9	C27	1.396016
O9	C25	1.417941
C12	C16	1.388500
C12	C18	1.429425
C12	C17	1.471114
C13	C15	1.498811
C13	H29	1.090325
C13	C14	1.521885
C13	H30	1.097057
C14	H31	1.090566
C14	H32	1.097442
C14	C16	1.488970
C15	H33	1.084558
C15	C17	1.337620
C18	C19	1.496417
C19	C22	1.387404
C19	C23	1.382185
C20	C22	1.392200
C20	C21	1.399867
C20	C25	1.505088
C21	C24	1.386244
C23	H34	1.082252
C23	C24	1.382554
C24	H35	1.080289
C25	H37	1.088366
C25	H36	1.095771
C26	H39	1.090673
C26	H38	1.088191
C26	H40	1.086383
C27	H42	1.096486
C27	C28	1.516502
C27	H41	1.092416

Solvation input


CPCM Dielectric	-0.04417911Eh
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	-2266.90669998	Eh
Nuclear Repulsion	3215.22265892	Eh
Electronic Energy	-5482.12935890	Eh
One Electron Energy	-9517.07151900	Eh
Two Electron Energy	4034.94216010	Eh
Potential Energy	-4526.81357844	Eh
Kinetic Energy	2259.90687846	Eh
Virial Ratio	2.00309739
Dispersion correction	-0.026002293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.75603	-23.82665	2.92939
y	11.12949	-13.23153	-2.10204
z	-15.22541	13.14415	-2.08126
μ [Debye]			10.58179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90669998	Eh
Final Single Point Energy	-2266.93270227
CPCM Dielectric	-0.04417911	Eh
Nuclear Repulsion	3215.22265892	Eh
Dispersion correction	-0.026002293	Eh

Report data

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