tembotrione_CONF60_gas

Title:	tembotrione_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376301
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_CONF60_gas
Cl	1.280816	-0.436263	-2.130246
S	-3.171901	1.310806	0.712293
F	-4.615054	-4.067182	-0.954295
F	-4.379737	-2.677992	0.674429
F	-2.752547	-3.977043	0.132481
O	5.441384	2.000309	-0.943272
O	2.191939	-0.675750	1.135214
O	3.063834	2.416200	-1.402417
O	-2.262382	-1.448725	-0.729815
O	-3.439966	2.591517	1.346118
O	-4.023029	0.868162	-0.379462
C	3.731450	0.851691	0.203132
C	5.725397	0.061383	2.090370
C	6.148748	0.414651	0.670967
C	4.366954	-0.573153	2.090566
C	5.062028	1.135264	-0.054696
C	3.443402	-0.179530	1.207471
C	2.747753	1.585113	-0.542591
C	1.282796	1.452246	-0.260802
C	-0.895914	0.486635	-0.771251
C	-1.438245	1.328397	0.211255
C	0.479104	0.575723	-0.978467
C	0.708053	2.287659	0.675062
C	-0.652683	2.226114	0.914801
C	-1.748318	-0.451708	-1.582020
C	-3.171347	0.077875	2.003201
C	-3.248987	-2.211314	-1.351889
C	-3.747829	-3.239417	-0.361509
H	5.737826	0.963150	2.714478
H	6.462507	-0.615420	2.522908
H	6.354864	-0.504609	0.109111
H	7.060930	1.011722	0.650938
H	4.143956	-1.339546	2.824099
H	1.323424	2.987554	1.224610
H	-1.101578	2.887188	1.642198
H	-2.554744	0.113363	-2.057023
H	-1.157999	-0.906934	-2.381157
H	-4.203395	-0.037160	2.332464
H	-2.558782	0.437190	2.826237
H	-2.791495	-0.862754	1.622350
H	-4.096477	-1.596566	-1.680345
H	-2.860713	-2.743565	-2.231731
H	4.597234	2.367121	-1.362568
H	2.056146	-1.316992	1.838479

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	1.730160
S2	O11	1.453369
S2	C21	1.804692
S2	O10	1.453896
S2	C26	1.785095
F3	C28	1.337411
F4	C28	1.337039
F5	C28	1.333681
O6	C16	1.296835
O6	H43	1.011410
O7	H44	0.961360
O7	C17	1.348190
O8	C18	1.236897
O9	C25	1.408743
O9	C27	1.393523
C12	C16	1.384676
C12	C18	1.435852
C12	C17	1.468021
C13	H30	1.090175
C13	C15	1.499334
C13	C14	1.522737
C13	H29	1.096745
C14	H31	1.096907
C14	C16	1.492257
C14	H32	1.090399
C15	H33	1.084047
C15	C17	1.337065
C18	C19	1.497717
C19	C22	1.388977
C19	C23	1.379886
C20	C22	1.393395
C20	C21	1.402856
C20	C25	1.504801
C21	C24	1.384912
C23	H34	1.081914
C23	C24	1.383064
C24	H35	1.080570
C25	H37	1.092853
C25	H36	1.093278
C26	H38	1.089390
C26	H39	1.087075
C26	H40	1.083567
C27	H42	1.099168
C27	H41	1.097287
C27	C28	1.512181

Total SCF energy

	Value	Units
Total Energy	-2266.87539275	Eh
Nuclear Repulsion	3214.39724531	Eh
Electronic Energy	-5481.27263806	Eh
One Electron Energy	-9515.15264436	Eh
Two Electron Energy	4033.88000629	Eh
Potential Energy	-4526.87475692	Eh
Kinetic Energy	2259.99936417	Eh
Virial Ratio	2.00304249
Dispersion correction	-0.026071953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.20626	-23.29475	1.91151
y	11.71331	-12.74273	-1.02942
z	13.15850	-12.13561	1.02290
μ [Debye]			6.10025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.87539275	Eh
Final Single Point Energy	-2266.90146471
Nuclear Repulsion	3214.39724531	Eh
Dispersion correction	-0.026071953	Eh

Report data

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