tembotrione_CONF113_water

Title:	tembotrione_CONF113_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376238
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_CONF113_water
Cl	1.231792	-1.628298	-0.254911
S	-3.199129	1.434692	1.000001
F	-3.422195	-3.965268	-1.876688
F	-4.627328	-2.367464	-2.679026
F	-4.440150	-2.621899	-0.547112
O	5.149812	0.807452	-1.693866
O	2.413731	0.602749	2.147274
O	2.708259	0.999379	-1.936957
O	-1.653851	-2.161614	-0.726878
O	-3.459254	2.872347	0.956154
O	-4.074066	0.574513	0.202867
C	3.711323	0.873140	0.177161
C	6.064547	1.322876	1.763947
C	6.189524	0.608670	0.426630
C	4.736945	1.038943	2.398508
C	4.969949	0.789840	-0.405903
C	3.649269	0.839628	1.646749
C	2.586560	0.958810	-0.697545
C	1.176491	1.033035	-0.200718
C	-0.931366	-0.089579	0.308049
C	-1.488239	1.179711	0.516752
C	0.416612	-0.117103	-0.046262
C	0.587839	2.266459	0.005252
C	-0.741094	2.341141	0.376846
C	-1.665084	-1.404905	0.465185
C	-3.257811	0.926663	2.698799
C	-2.558625	-1.768585	-1.726033
C	-3.766021	-2.681931	-1.704110
H	6.207913	2.400359	1.622306
H	6.873779	0.993893	2.415487
H	6.296303	-0.470913	0.591116
H	7.069995	0.934985	-0.126910
H	4.660476	1.023742	3.480030
H	1.167630	3.172348	-0.109962
H	-1.183535	3.310650	0.551718
H	-1.144683	-2.004694	1.214049
H	-2.676945	-1.265315	0.837678
H	-2.559171	1.530468	3.274480
H	-3.008935	-0.127563	2.795411
H	-4.274696	1.098223	3.052599
H	-2.890060	-0.731004	-1.633409
H	-2.069155	-1.868888	-2.697997
H	4.236150	0.888951	-2.115824
H	2.440804	0.659327	3.110981

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	1.729671
S2	O10	1.461656
S2	C26	1.774106
S2	C21	1.796020
S2	O11	1.463163
F3	C28	1.339759
F4	C28	1.338357
F5	C28	1.340410
O6	H43	1.009688
O6	C16	1.300580
O7	C17	1.353954
O7	H44	0.965746
O8	C18	1.246033
O9	C25	1.412002
O9	C27	1.404065
C12	C16	1.389619
C12	C17	1.471279
C12	C18	1.427425
C13	H29	1.096169
C13	H30	1.089766
C13	C15	1.498604
C13	C14	1.521225
C14	H32	1.090008
C14	H31	1.097250
C14	C16	1.487715
C15	H33	1.084329
C15	C17	1.337126
C18	C19	1.496877
C19	C22	1.387116
C19	C23	1.382125
C20	C22	1.394037
C20	C21	1.401700
C20	C25	1.514304
C21	C24	1.388063
C23	H34	1.081696
C23	C24	1.381927
C24	H35	1.079945
C25	H36	1.091495
C25	H37	1.087244
C26	H39	1.087504
C26	H40	1.090258
C26	H38	1.088158
C27	H41	1.093162
C27	H42	1.092866
C27	C28	1.514096

Solvation input


CPCM Dielectric	-0.05646496Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2266.89971618	Eh
Nuclear Repulsion	3211.83732108	Eh
Electronic Energy	-5478.73703725	Eh
One Electron Energy	-9510.99299577	Eh
Two Electron Energy	4032.25595852	Eh
Potential Energy	-4526.78363293	Eh
Kinetic Energy	2259.88391675	Eh
Virial Ratio	2.00310450
Dispersion correction	-0.026092563	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.56423	-25.35710	3.20713
y	19.83800	-18.93985	0.89816
z	20.33773	-16.62274	3.71499
μ [Debye]			12.68190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.89971618	Eh
Final Single Point Energy	-2266.92580874
CPCM Dielectric	-0.05646496	Eh
Nuclear Repulsion	3211.83732108	Eh
Dispersion correction	-0.026092563	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License