tembotrione_CONF55_octanol

Title:	tembotrione_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376258
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_CONF55_octanol
Cl	1.132881	-1.031924	-1.512332
S	-3.175825	1.673138	0.711457
F	-3.032506	-3.317963	-2.127670
F	-4.511830	-4.178245	-0.823122
F	-2.425066	-4.190852	-0.259278
O	5.395183	1.478336	-1.213325
O	2.197662	-0.149651	1.820749
O	3.002128	1.711401	-1.739378
O	-2.388059	-1.451709	0.077679
O	-3.360029	3.089201	1.018299
O	-4.060278	1.084614	-0.288866
C	3.715634	0.884945	0.331124
C	5.761719	0.859656	2.325429
C	6.144229	0.625628	0.870449
C	4.399671	0.298675	2.608591
C	5.043899	1.026583	-0.048689
C	3.451498	0.327378	1.665799
C	2.716596	1.292685	-0.604210
C	1.260647	1.309217	-0.254937
C	-0.976249	0.357354	-0.488346
C	-1.452563	1.456274	0.244178
C	0.400376	0.312318	-0.699782
C	0.748085	2.387544	0.437753
C	-0.608727	2.458210	0.696069
C	-1.879836	-0.722442	-1.023834
C	-3.312776	0.772715	2.238630
C	-3.588130	-2.134397	-0.134925
C	-3.381869	-3.459701	-0.840209
H	5.801722	1.932542	2.549481
H	6.506543	0.389150	2.967255
H	6.324023	-0.443728	0.701494
H	7.062144	1.149521	0.600993
H	4.189673	-0.119531	3.586762
H	1.405196	3.173418	0.786644
H	-0.995597	3.301609	1.250084
H	-2.684009	-0.275363	-1.610276
H	-1.322141	-1.370519	-1.698289
H	-3.011698	-0.260698	2.096385
H	-4.356554	0.820825	2.552000
H	-2.680588	1.247639	2.986780
H	-4.019308	-2.341514	0.847428
H	-4.317127	-1.545941	-0.701724
H	4.540835	1.669544	-1.722265
H	2.061155	-0.424927	2.735948

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	1.733144
S2	O10	1.460588
S2	C21	1.798614
S2	O11	1.459200
S2	C26	1.778138
F3	C28	1.341529
F4	C28	1.339182
F5	C28	1.336987
O6	C16	1.297636
O6	H43	1.012665
O7	C17	1.350434
O7	H44	0.965402
O8	C18	1.243165
O9	C27	1.396937
O9	C25	1.415433
C12	C16	1.388743
C12	C18	1.427998
C12	C17	1.470376
C13	C15	1.500018
C13	H30	1.089991
C13	C14	1.522514
C13	H29	1.096761
C14	H31	1.097449
C14	C16	1.488726
C14	H32	1.090705
C15	H33	1.084350
C15	C17	1.337428
C18	C19	1.497348
C19	C22	1.389878
C19	C23	1.380336
C20	C22	1.393496
C20	C21	1.403956
C20	C25	1.506379
C21	C24	1.385691
C23	H34	1.082182
C23	C24	1.382989
C24	H35	1.080705
C25	H36	1.091095
C25	H37	1.088998
C26	H38	1.085737
C26	H40	1.088551
C26	H39	1.090866
C27	H42	1.094979
C27	H41	1.092625
C27	C28	1.515388

Solvation input


CPCM Dielectric	-0.04285065Eh
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	-2266.90561493	Eh
Nuclear Repulsion	3199.58152836	Eh
Electronic Energy	-5466.48714328	Eh
One Electron Energy	-9486.13247641	Eh
Two Electron Energy	4019.64533312	Eh
Potential Energy	-4526.81763904	Eh
Kinetic Energy	2259.91202411	Eh
Virial Ratio	2.00309463
Dispersion correction	-0.025990135	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.48561	-19.63414	1.85146
y	18.95183	-19.37571	-0.42387
z	21.57444	-18.27983	3.29461
μ [Debye]			9.66621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90561493	Eh
Final Single Point Energy	-2266.93160506
CPCM Dielectric	-0.04285065	Eh
Nuclear Repulsion	3199.58152836	Eh
Dispersion correction	-0.025990135	Eh

Report data

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