tembotrione_CONF65_octanol

Title:	tembotrione_CONF65_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376250
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_CONF65_octanol
Cl	1.215763	-0.533595	-2.138725
S	-3.045830	1.312306	0.905818
F	-4.562922	-2.535375	0.543785
F	-2.988164	-3.917590	0.055842
F	-4.801872	-3.895968	-1.111163
O	5.505057	1.817559	-1.094745
O	2.301849	-0.597249	1.347891
O	3.096418	2.114024	-1.613149
O	-2.346401	-1.388078	-0.743337
O	-3.257198	2.577182	1.605210
O	-3.977083	0.977294	-0.165058
C	3.807885	0.833123	0.215895
C	5.797643	0.399880	2.214621
C	6.228490	0.527516	0.759558
C	4.453578	-0.259132	2.310452
C	5.136743	1.095667	-0.078537
C	3.532638	-0.042095	1.365628
C	2.810905	1.438464	-0.612167
C	1.356356	1.354576	-0.266153
C	-0.877415	0.480167	-0.715412
C	-1.345300	1.311394	0.314840
C	0.494088	0.515766	-0.961965
C	0.850231	2.189625	0.709724
C	-0.499617	2.161288	1.009681
C	-1.793383	-0.373133	-1.549653
C	-3.042617	0.030265	2.134493
C	-3.325026	-2.110865	-1.431455
C	-3.918407	-3.116609	-0.476224
H	5.787993	1.390762	2.684402
H	6.543870	-0.183286	2.754315
H	6.459907	-0.464668	0.351836
H	7.129415	1.132880	0.653854
H	4.238775	-0.911101	3.149861
H	1.509991	2.854742	1.251610
H	-0.878073	2.807652	1.788795
H	-2.574417	0.256985	-1.983943
H	-1.250480	-0.812380	-2.389203
H	-2.724128	-0.911853	1.701255
H	-4.059776	-0.050834	2.519438
H	-2.369221	0.320153	2.938686
H	-4.128841	-1.466603	-1.809919
H	-2.905736	-2.651580	-2.289861
H	4.669554	2.101687	-1.577072
H	2.171428	-1.129913	2.142167

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	1.733995
S2	O11	1.458163
S2	C21	1.800294
S2	O10	1.460732
S2	C26	1.775748
F3	C28	1.339273
F4	C28	1.337915
F5	C28	1.338304
O6	C16	1.299793
O6	H43	1.005700
O7	H44	0.965202
O7	C17	1.350316
O8	C18	1.240913
O9	C25	1.409286
O9	C27	1.397725
C12	C16	1.386176
C12	C18	1.430417
C12	C17	1.470936
C13	H30	1.090049
C13	C15	1.499997
C13	C14	1.522868
C13	H29	1.096647
C14	H31	1.097370
C14	C16	1.488996
C14	H32	1.090553
C15	H33	1.084348
C15	C17	1.337134
C18	C19	1.497490
C19	C22	1.389699
C19	C23	1.380509
C20	C22	1.393943
C20	C21	1.404021
C20	C25	1.504352
C21	C24	1.385750
C23	H34	1.082268
C23	C24	1.383064
C24	H35	1.080756
C25	H37	1.092028
C25	H36	1.093467
C26	H39	1.090583
C26	H40	1.088220
C26	H38	1.084766
C27	H42	1.097742
C27	H41	1.097464
C27	C28	1.508671

Solvation input


CPCM Dielectric	-0.04295193Eh
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	-2266.90659952	Eh
Nuclear Repulsion	3203.83789472	Eh
Electronic Energy	-5470.74449424	Eh
One Electron Energy	-9494.71871031	Eh
Two Electron Energy	4023.97421606	Eh
Potential Energy	-4526.81808585	Eh
Kinetic Energy	2259.91148633	Eh
Virial Ratio	2.00309530
Dispersion correction	-0.025914833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.80220	-24.14559	2.65661
y	12.63490	-13.93257	-1.29767
z	14.35452	-12.78461	1.56991
μ [Debye]			8.50881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90659952	Eh
Final Single Point Energy	-2266.93251436
CPCM Dielectric	-0.04295193	Eh
Nuclear Repulsion	3203.83789472	Eh
Dispersion correction	-0.025914833	Eh

Report data

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