tembotrione_CONF83_octanol

Title:	tembotrione_CONF83_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/296091
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H16ClF3O6S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

44
tembotrione_CONF83_octanol
Cl	1.081143	-1.343114	-1.230736
S	-2.945989	1.294546	1.474719
F	-3.847006	-3.335630	-0.430952
F	-4.383903	-3.710444	-2.480905
F	-4.839220	-1.807322	-1.568123
O	5.301468	1.366783	-1.567977
O	2.576475	-0.100411	1.965062
O	2.841915	1.352228	-1.856003
O	-2.174058	-1.073590	-1.506248
O	-3.322409	0.065909	2.170216
O	-2.987230	2.543094	2.231107
C	3.835630	0.872054	0.211882
C	6.047679	1.282775	1.967911
C	6.317231	0.889278	0.521727
C	4.781328	0.648019	2.459853
C	5.102132	1.061111	-0.321091
C	3.752347	0.469580	1.624938
C	2.714530	1.085368	-0.650301
C	1.317865	1.073632	-0.114585
C	-0.853193	-0.010774	0.120595
C	-1.284897	1.128079	0.811442
C	0.456747	0.012787	-0.354700
C	0.854907	2.176188	0.579584
C	-0.449113	2.211288	1.035545
C	-1.720377	-1.206101	-0.168799
C	-3.970518	1.499900	0.040685
C	-2.576085	-2.251623	-2.137069
C	-3.916866	-2.773015	-1.646862
H	6.000767	2.375330	2.050067
H	6.891464	0.969538	2.582712
H	6.593411	-0.171525	0.470885
H	7.146420	1.454666	0.094864
H	4.708500	0.338968	3.496745
H	1.514984	3.012111	0.771106
H	-0.800506	3.084116	1.566078
H	-1.135170	-2.122482	-0.038972
H	-2.551076	-1.268384	0.530460
H	-4.993873	1.633882	0.393405
H	-3.918433	0.627218	-0.605060
H	-3.649389	2.386332	-0.502774
H	-2.672684	-2.022860	-3.200486
H	-1.836177	-3.055245	-2.034748
H	4.397287	1.417216	-2.009129
H	2.567314	-0.293162	2.911094

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	1.730831
S2	C21	1.796350
S2	C26	1.774340
S2	O10	1.461149
S2	O11	1.460375
F3	C28	1.341586
F4	C28	1.338852
F5	C28	1.337722
O6	C16	1.299190
O6	H43	1.007324
O7	C17	1.350277
O7	H44	0.965512
O8	C18	1.241434
O9	C25	1.418505
O9	C27	1.395465
C12	C17	1.471614
C12	C18	1.430289
C12	C16	1.387022
C13	C14	1.522809
C13	C15	1.499522
C13	H29	1.096643
C13	H30	1.089987
C14	C16	1.488736
C14	H31	1.097344
C14	H32	1.090610
C15	C17	1.337058
C15	H33	1.084418
C18	C19	1.495929
C19	C22	1.387289
C19	C23	1.382690
C20	C25	1.504847
C20	C21	1.400223
C20	C22	1.393701
C21	C24	1.386398
C23	C24	1.381883
C23	H34	1.082197
C24	H35	1.080172
C25	H36	1.095023
C25	H37	1.087614
C26	H38	1.090696
C26	H40	1.088225
C26	H39	1.086864
C27	C28	1.519818
C27	H42	1.097152
C27	H41	1.092025

Solvation input


CPCM Dielectric	-0.04296647Eh
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	-2266.90678402	Eh
Nuclear Repulsion	3193.38223352	Eh
Electronic Energy	-5460.28901754	Eh
One Electron Energy	-9473.74423468	Eh
Two Electron Energy	4013.45521715	Eh
Potential Energy	-4526.81262301	Eh
Kinetic Energy	2259.90583899	Eh
Virial Ratio	2.00309789
Dispersion correction	-0.025850672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.03766	-25.58067	2.45699
y	17.91063	-17.84500	0.06563
z	11.96015	-12.13538	-0.17523
μ [Debye]			6.26327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90678402	Eh
CPCM Dielectric	-0.04296647	Eh
Nuclear Repulsion	3193.38223352	Eh
Dispersion correction	-0.025850672	Eh

Report data

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