tembotrione_CONF46_octanol

Title:	tembotrione_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376264
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_CONF46_octanol
Cl	1.492865	-1.425258	-0.940394
S	-2.956591	0.932974	1.418801
F	-3.842369	-2.064680	-3.104464
F	-5.147342	-1.239775	-1.608585
F	-5.158235	-3.360504	-1.991177
O	5.320072	1.537013	-1.516136
O	2.707698	-0.095193	2.045573
O	2.857436	1.600288	-1.687409
O	-2.493768	-1.378028	-0.789200
O	-3.422729	-0.389870	1.819650
O	-3.031773	1.994998	2.420257
C	3.924264	0.916605	0.283230
C	6.256351	1.070459	1.943780
C	6.419779	0.812893	0.452869
C	4.980790	0.468278	2.450018
C	5.169672	1.119218	-0.295471
C	3.898678	0.414340	1.666011
C	2.771553	1.191170	-0.517639
C	1.377863	1.052217	0.013883
C	-0.670290	-0.257915	0.244263
C	-1.251224	0.869170	0.847524
C	0.652159	-0.118115	-0.172495
C	0.771352	2.137366	0.612395
C	-0.544502	2.047083	1.030055
C	-1.401801	-1.563310	0.083464
C	-3.848419	1.484602	-0.013889
C	-3.303814	-2.516547	-0.845870
C	-4.364373	-2.287924	-1.893650
H	6.285041	2.149493	2.137467
H	7.111408	0.646813	2.470821
H	6.637540	-0.248940	0.280905
H	7.251484	1.379243	0.032331
H	4.938103	0.096005	3.467711
H	1.323868	3.055799	0.761550
H	-1.004784	2.905207	1.498579
H	-0.735054	-2.330800	-0.314518
H	-1.730330	-1.918557	1.064006
H	-3.528163	2.495894	-0.257231
H	-4.908562	1.485377	0.241913
H	-3.661587	0.823415	-0.852848
H	-2.732769	-3.411420	-1.125971
H	-3.793824	-2.724412	0.113540
H	4.396929	1.663377	-1.901592
H	2.744971	-0.354928	2.974801

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	1.733516
S2	O10	1.458726
S2	C21	1.799640
S2	O11	1.461664
S2	C26	1.775458
F3	C28	1.337309
F4	C28	1.338999
F5	C28	1.337967
O6	H43	1.008334
O6	C16	1.298921
O7	H44	0.965565
O7	C17	1.349861
O8	C18	1.242222
O9	C27	1.398432
O9	C25	1.410058
C12	C17	1.471397
C12	C18	1.430217
C12	C16	1.388160
C13	H29	1.096655
C13	C14	1.521796
C13	C15	1.498651
C13	H30	1.090124
C14	H31	1.097488
C14	H32	1.090568
C14	C16	1.488830
C15	H33	1.084485
C15	C17	1.337364
C18	C19	1.498064
C19	C22	1.389626
C19	C23	1.379718
C20	C22	1.393593
C20	C21	1.404183
C20	C25	1.504999
C21	C24	1.385732
C23	H34	1.082146
C23	C24	1.383497
C24	H35	1.080625
C25	H37	1.093432
C25	H36	1.091779
C26	H40	1.084402
C26	H39	1.090568
C26	H38	1.088343
C27	H42	1.097171
C27	C28	1.508276
C27	H41	1.097883

Solvation input


CPCM Dielectric	-0.04171103Eh
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	-2266.90660832	Eh
Nuclear Repulsion	3186.56801247	Eh
Electronic Energy	-5453.47462080	Eh
One Electron Energy	-9460.35510951	Eh
Two Electron Energy	4006.88048872	Eh
Potential Energy	-4526.81631233	Eh
Kinetic Energy	2259.90970400	Eh
Virial Ratio	2.00309610
Dispersion correction	-0.025721568	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.92770	-26.35732	2.57038
y	13.64265	-13.84966	-0.20701
z	17.33225	-16.48754	0.84472
μ [Debye]			6.89726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90660832	Eh
Final Single Point Energy	-2266.93232989
CPCM Dielectric	-0.04171103	Eh
Nuclear Repulsion	3186.56801247	Eh
Dispersion correction	-0.025721568	Eh

Report data

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