tembotrione_CONF105_water

Title:	tembotrione_CONF105_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376239
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_CONF105_water
Cl	0.937625	-0.227906	-2.161350
S	-3.291603	1.432280	0.988567
F	-2.912563	-4.106822	-1.395160
F	-4.200124	-2.519158	-0.740580
F	-3.390839	-3.908735	0.698009
O	5.257890	1.874513	-0.963026
O	2.086664	-0.837798	1.215293
O	2.856255	2.346536	-1.267388
O	-1.586901	-1.654798	-1.389846
O	-3.898231	0.100938	0.981938
O	-3.364842	2.191783	2.235607
C	3.596136	0.715488	0.244625
C	5.683502	-0.165037	1.988462
C	6.029758	0.224283	0.557918
C	4.313838	-0.771602	2.054081
C	4.920005	0.983434	-0.078458
C	3.348223	-0.344492	1.234304
C	2.588595	1.489847	-0.404121
C	1.143028	1.369538	-0.039484
C	-1.102696	0.569277	-0.560757
C	-1.559645	1.323932	0.527730
C	0.265850	0.631212	-0.819322
C	0.654531	2.088802	1.034973
C	-0.698933	2.077482	1.312964
C	-1.969436	-0.296641	-1.449877
C	-4.016517	2.416182	-0.297253
C	-1.889443	-2.339121	-0.202299
C	-3.104383	-3.217274	-0.411741
H	5.758034	0.714520	2.638289
H	6.428048	-0.873089	2.350965
H	6.181415	-0.679093	-0.045883
H	6.953053	0.801277	0.504985
H	4.112510	-1.555741	2.775078
H	1.327608	2.666839	1.654126
H	-1.067636	2.658618	2.144850
H	-3.028518	-0.172688	-1.236086
H	-1.828624	0.011565	-2.486764
H	-3.921654	1.919372	-1.260422
H	-3.521866	3.384991	-0.326438
H	-5.071502	2.544916	-0.053584
H	-1.043473	-2.980665	0.057926
H	-2.069135	-1.678816	0.650134
H	4.401876	2.273851	-1.318102
H	1.987666	-1.495652	1.915417

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	1.729279
S2	O10	1.463049
S2	C21	1.795491
S2	O11	1.461957
S2	C26	1.773949
F3	C28	1.339852
F4	C28	1.340205
F5	C28	1.338552
O6	H43	1.009113
O6	C16	1.300249
O7	H44	0.965788
O7	C17	1.354712
O8	C18	1.245306
O9	C25	1.412277
O9	C27	1.403602
C12	C18	1.426759
C12	C16	1.388815
C12	C17	1.471218
C13	H29	1.096107
C13	H30	1.089539
C13	C15	1.499402
C13	C14	1.522471
C14	H31	1.097116
C14	H32	1.090045
C14	C16	1.487561
C15	H33	1.084087
C15	C17	1.336738
C18	C19	1.495693
C19	C22	1.386620
C19	C23	1.382182
C20	C22	1.394134
C20	C21	1.401110
C20	C25	1.513799
C21	C24	1.387536
C23	H34	1.081901
C23	C24	1.381764
C24	H35	1.079674
C25	H37	1.090850
C25	H36	1.087532
C26	H38	1.087894
C26	H40	1.090385
C26	H39	1.088174
C27	H42	1.093130
C27	H41	1.093143
C27	C28	1.513637

Solvation input


CPCM Dielectric	-0.05606545Eh
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	-2266.90049121	Eh
Nuclear Repulsion	3235.41774048	Eh
Electronic Energy	-5502.31823169	Eh
One Electron Energy	-9558.09561757	Eh
Two Electron Energy	4055.77738589	Eh
Potential Energy	-4526.79485117	Eh
Kinetic Energy	2259.89435996	Eh
Virial Ratio	2.00310020
Dispersion correction	-0.026433727	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.61630	-21.29651	2.31979
y	17.38788	-16.39228	0.99560
z	11.56106	-10.92973	0.63133
μ [Debye]			6.61415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90049121	Eh
Final Single Point Energy	-2266.92692494
CPCM Dielectric	-0.05606545	Eh
Nuclear Repulsion	3235.41774048	Eh
Dispersion correction	-0.026433727	Eh

Report data

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