tembotrione_CONF8_water

Title:	tembotrione_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376205
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_water
Cl	1.323978	-1.050818	-0.686686
S	-3.289913	1.568706	0.955283
F	-2.271888	-3.918847	-0.804039
F	-2.811359	-3.126731	-2.727872
F	-4.297761	-4.100830	-1.504955
O	5.244712	1.767719	-1.236549
O	2.312534	0.507342	2.215807
O	2.846122	2.382090	-1.394789
O	-2.587922	-1.015146	-0.912739
O	-3.799037	0.318239	1.513349
O	-3.447611	2.770726	1.775528
C	3.638231	0.981493	0.307430
C	5.551728	-0.977364	1.087601
C	6.044361	0.323983	0.469023
C	4.327612	-0.728583	1.917039
C	4.929048	1.056135	-0.190910
C	3.438377	0.191076	1.531246
C	2.602438	1.648268	-0.419394
C	1.158608	1.532013	-0.045034
C	-0.906920	0.243395	0.182565
C	-1.539697	1.437634	0.560215
C	0.448735	0.338580	-0.133165
C	0.491391	2.685660	0.321445
C	-0.855080	2.640258	0.630014
C	-1.624281	-1.079350	0.122434
C	-4.060777	1.886038	-0.609543
C	-3.623129	-1.955391	-0.832862
C	-3.243292	-3.277009	-1.470985
H	6.345971	-1.402669	1.700326
H	5.350692	-1.708112	0.295421
H	6.849246	0.155521	-0.246870
H	6.443383	0.979841	1.252600
H	4.170985	-1.295959	2.827510
H	1.023400	3.625427	0.382741
H	-1.354286	3.552752	0.921011
H	-0.908621	-1.879181	-0.057675
H	-2.090416	-1.289268	1.087309
H	-3.658791	2.809408	-1.021985
H	-5.130236	1.997128	-0.425886
H	-3.881464	1.059448	-1.289868
H	-3.943439	-2.145093	0.197173
H	-4.477594	-1.550496	-1.379087
H	4.403523	2.216775	-1.551717
H	2.216357	-0.088454	2.969668

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	1.732877
S2	O11	1.463736
S2	O10	1.460929
S2	C21	1.799032
S2	C26	1.773023
F3	C28	1.341789
F4	C28	1.337503
F5	C28	1.338559
O6	H43	1.004281
O6	C16	1.303594
O7	C17	1.355054
O7	H44	0.965676
O8	C18	1.244698
O9	C27	1.400748
O9	C25	1.415736
C12	C18	1.430290
C12	C16	1.385685
C12	C17	1.470519
C13	C14	1.522771
C13	H30	1.096338
C13	C15	1.499440
C13	H29	1.089559
C14	H31	1.090285
C14	H32	1.096978
C14	C16	1.488449
C15	C17	1.336169
C15	H33	1.084161
C18	C19	1.496097
C19	C22	1.391391
C19	C23	1.382167
C20	C22	1.395187
C20	C21	1.403294
C20	C25	1.505947
C21	C24	1.385596
C23	H34	1.081644
C23	C24	1.382122
C24	H35	1.080061
C25	H37	1.091939
C25	H36	1.088273
C26	H40	1.085471
C26	H39	1.090786
C26	H38	1.088262
C27	H41	1.095243
C27	C28	1.515965
C27	H42	1.091976

Solvation input


CPCM Dielectric	-0.04962608Eh
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	-2266.90063706	Eh
Nuclear Repulsion	3212.68279190	Eh
Electronic Energy	-5479.58342896	Eh
One Electron Energy	-9512.45444990	Eh
Two Electron Energy	4032.87102094	Eh
Potential Energy	-4526.79160551	Eh
Kinetic Energy	2259.89096845	Eh
Virial Ratio	2.00310177
Dispersion correction	-0.026231626	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.03984	-16.72716	1.31268
y	16.58024	-16.83371	-0.25346
z	11.17804	-10.83524	0.34280
μ [Debye]			3.50814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90063706	Eh
Final Single Point Energy	-2266.92686869
CPCM Dielectric	-0.04962608	Eh
Nuclear Repulsion	3212.6827919	Eh
Dispersion correction	-0.026231626	Eh

Report data

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