tembotrione_CONF8_octanol

Title:	tembotrione_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376248
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_CONF8_octanol
Cl	1.304882	-1.072178	-0.668103
S	-3.299668	1.579096	0.949093
F	-2.247481	-3.910069	-0.883157
F	-2.846707	-3.053716	-2.761932
F	-4.286011	-4.105254	-1.548719
O	5.234019	1.750366	-1.252595
O	2.317359	0.492548	2.205119
O	2.830816	2.336748	-1.414427
O	-2.620028	-1.015838	-0.879638
O	-3.820823	0.328578	1.490452
O	-3.455780	2.781613	1.764433
C	3.639500	0.968149	0.303668
C	5.577193	-0.959698	1.102262
C	6.053176	0.340916	0.469148
C	4.349475	-0.718524	1.929063
C	4.927320	1.050179	-0.200047
C	3.448135	0.185952	1.533809
C	2.595760	1.625365	-0.423832
C	1.153104	1.515451	-0.039104
C	-0.919589	0.239671	0.191610
C	-1.546332	1.437648	0.566102
C	0.437210	0.325459	-0.121754
C	0.492811	2.672827	0.328524
C	-0.853384	2.635375	0.639050
C	-1.644453	-1.079178	0.142355
C	-4.047910	1.906561	-0.627671
C	-3.633254	-1.975570	-0.801667
C	-3.246578	-3.262916	-1.503553
H	6.377231	-1.368965	1.719095
H	5.386221	-1.701689	0.317534
H	6.860162	0.174814	-0.245470
H	6.444704	1.010736	1.244905
H	4.200661	-1.282020	2.843341
H	1.031285	3.609262	0.389558
H	-1.348649	3.549409	0.933896
H	-0.934750	-1.883468	-0.041255
H	-2.100456	-1.280977	1.114194
H	-3.643556	2.834230	-1.029258
H	-5.120604	2.015291	-0.459741
H	-3.857077	1.085538	-1.312052
H	-3.914720	-2.213226	0.229587
H	-4.516557	-1.569930	-1.299327
H	4.388171	2.186925	-1.574531
H	2.213067	-0.098919	2.960978

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	1.733419
S2	O11	1.461231
S2	O10	1.458927
S2	C21	1.800244
S2	C26	1.775749
F3	C28	1.342346
F4	C28	1.336854
F5	C28	1.338654
O6	H43	1.004831
O6	C16	1.300839
O7	C17	1.350301
O7	H44	0.965418
O8	C18	1.242013
O9	C27	1.397781
O9	C25	1.414294
C12	C18	1.431985
C12	C16	1.385257
C12	C17	1.470272
C13	C14	1.522823
C13	H30	1.096731
C13	C15	1.499685
C13	H29	1.089974
C14	H31	1.090640
C14	H32	1.097156
C14	C16	1.489439
C15	C17	1.336681
C15	H33	1.084241
C18	C19	1.497115
C19	C22	1.391192
C19	C23	1.382265
C20	C22	1.395156
C20	C21	1.402925
C20	C25	1.505728
C21	C24	1.385658
C23	H34	1.081938
C23	C24	1.382053
C24	H35	1.080592
C25	H37	1.092306
C25	H36	1.088243
C26	H40	1.085759
C26	H39	1.091190
C26	H38	1.088735
C27	H41	1.095075
C27	C28	1.516385
C27	H42	1.091986

Solvation input


CPCM Dielectric	-0.04100870Eh
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	-2266.90590622	Eh
Nuclear Repulsion	3212.49881519	Eh
Electronic Energy	-5479.40472141	Eh
One Electron Energy	-9512.00698916	Eh
Two Electron Energy	4032.60226774	Eh
Potential Energy	-4526.81969942	Eh
Kinetic Energy	2259.91379320	Eh
Virial Ratio	2.00309397
Dispersion correction	-0.026180564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.21679	-16.93024	1.28655
y	16.57177	-16.75937	-0.18761
z	11.48067	-11.06763	0.41304
μ [Debye]			3.46749

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90590622	Eh
Final Single Point Energy	-2266.93208679
CPCM Dielectric	-0.0410087	Eh
Nuclear Repulsion	3212.49881519	Eh
Dispersion correction	-0.026180564	Eh

Report data

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