tembotrione_CONF62_gas

Title:	tembotrione_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376300
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_CONF62_gas
Cl	1.139723	-0.606538	-2.204297
S	-3.033728	1.367123	0.886467
F	-4.377376	-2.840704	0.659361
F	-2.945025	-4.067762	-0.374089
F	-4.936668	-3.832240	-1.172085
O	5.504117	1.744758	-1.143174
O	2.348955	-0.706808	1.298003
O	3.100060	1.956152	-1.692590
O	-2.420632	-1.392887	-0.740929
O	-3.160688	2.616090	1.620233
O	-3.945327	1.088161	-0.211437
C	3.823503	0.756311	0.182090
C	5.786313	0.430536	2.213154
C	6.241300	0.534994	0.762586
C	4.470121	-0.284794	2.298427
C	5.143512	1.046956	-0.109353
C	3.558268	-0.110474	1.336416
C	2.815703	1.316566	-0.674688
C	1.367302	1.243118	-0.304573
C	-0.893820	0.434150	-0.720930
C	-1.324576	1.267060	0.321775
C	0.473138	0.436637	-0.996987
C	0.900447	2.066436	0.700284
C	-0.444533	2.078735	1.018354
C	-1.850439	-0.385387	-1.544258
C	-3.130900	0.050213	2.088174
C	-3.502775	-2.002817	-1.374544
C	-3.936367	-3.194968	-0.552299
H	5.719946	1.433492	2.651978
H	6.545520	-0.100881	2.787130
H	6.514125	-0.459692	0.389356
H	7.121870	1.168879	0.653236
H	4.277236	-0.939340	3.140666
H	1.590851	2.700224	1.241159
H	-0.807717	2.732531	1.798126
H	-2.620318	0.275335	-1.951676
H	-1.329691	-0.835888	-2.392772
H	-2.443551	0.267409	2.901900
H	-2.894705	-0.901023	1.625594
H	-4.153700	0.043712	2.463233
H	-4.351300	-1.315747	-1.482569
H	-3.238250	-2.367133	-2.377126
H	4.659363	1.979354	-1.639863
H	2.220533	-1.229753	2.094546

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	1.729204
S2	O11	1.454038
S2	C21	1.802801
S2	O10	1.454115
S2	C26	1.785439
F3	C28	1.337203
F4	C28	1.332774
F5	C28	1.338227
O6	C16	1.298364
O6	H43	1.007643
O7	H44	0.961480
O7	C17	1.348899
O8	C18	1.235335
O9	C25	1.409083
O9	C27	1.394459
C12	C16	1.382692
C12	C18	1.436529
C12	C17	1.467697
C13	H30	1.090068
C13	C15	1.500443
C13	C14	1.523835
C13	H29	1.096764
C14	H31	1.096875
C14	C16	1.492488
C14	H32	1.090491
C15	H33	1.083975
C15	C17	1.336910
C18	C19	1.496745
C19	C22	1.389021
C19	C23	1.380414
C20	C22	1.394556
C20	C21	1.402328
C20	C25	1.504869
C21	C24	1.385104
C23	H34	1.082077
C23	C24	1.382133
C24	H35	1.080461
C25	H37	1.092751
C25	H36	1.093278
C26	H40	1.089418
C26	H38	1.087094
C26	H39	1.083798
C27	H42	1.099032
C27	H41	1.097146
C27	C28	1.511725

Total SCF energy

	Value	Units
Total Energy	-2266.87595120	Eh
Nuclear Repulsion	3196.79895065	Eh
Electronic Energy	-5463.67490184	Eh
One Electron Energy	-9479.93224793	Eh
Two Electron Energy	4016.25734609	Eh
Potential Energy	-4526.87108162	Eh
Kinetic Energy	2259.99513043	Eh
Virial Ratio	2.00304462
Dispersion correction	-0.025735645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.10141	-24.24027	1.86114
y	13.75306	-14.55992	-0.80686
z	15.22476	-14.06192	1.16284
μ [Debye]			5.94316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.8759512	Eh
Final Single Point Energy	-2266.90168684
Nuclear Repulsion	3196.79895065	Eh
Dispersion correction	-0.025735645	Eh

Report data

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