tembotrione_CONF9_gas

Title:	tembotrione_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376293
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_CONF9_gas
Cl	0.931909	-0.163210	-1.894569
S	-3.676117	1.798079	0.436630
F	-0.528604	-3.358699	0.337503
F	-2.042216	-4.143533	-0.976247
F	-2.459871	-3.906683	1.126214
O	5.109094	1.858310	-0.195195
O	1.506772	-0.765921	1.282529
O	2.832079	2.786741	-0.252091
O	-1.759339	-1.480296	-1.321184
O	-4.298861	0.486963	0.332100
O	-3.923136	2.616553	1.610598
C	3.213777	0.550729	0.320930
C	4.898873	-1.738946	0.063667
C	5.525066	-0.395678	0.415275
C	3.531281	-1.852084	0.666811
C	4.576741	0.727813	0.157050
C	2.752588	-0.770686	0.765267
C	2.366366	1.674625	0.037877
C	0.872679	1.604838	0.108669
C	-1.289471	0.802678	-0.693462
C	-1.894306	1.649357	0.242855
C	0.106342	0.811628	-0.734957
C	0.231505	2.443303	1.004304
C	-1.146751	2.463502	1.081307
C	-2.027118	-0.137663	-1.624890
C	-4.146675	2.762617	-0.994135
C	-2.369803	-1.953886	-0.158044
C	-1.845970	-3.351738	0.075128
H	5.543507	-2.538523	0.429347
H	4.858229	-1.854507	-1.026010
H	6.454178	-0.221058	-0.128326
H	5.769653	-0.372885	1.484269
H	3.180784	-2.820579	1.004078
H	0.816108	3.080573	1.653585
H	-1.638232	3.107739	1.795771
H	-3.100782	0.052009	-1.629073
H	-1.666381	0.015626	-2.642971
H	-3.634906	3.721633	-0.966745
H	-5.223800	2.915535	-0.934279
H	-3.902736	2.231733	-1.911437
H	-2.141013	-1.344968	0.725770
H	-3.461393	-1.994495	-0.245786
H	4.346226	2.512646	-0.291166
H	1.184335	-1.668850	1.359959

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	1.725274
S2	O10	1.455253
S2	C21	1.798476
S2	O11	1.452281
S2	C26	1.788532
F3	C28	1.343258
F4	C28	1.330730
F5	C28	1.337767
O6	H43	1.009621
O6	C16	1.298268
O7	C17	1.348940
O7	H44	0.961895
O8	C18	1.240069
O9	C25	1.402357
O9	C27	1.396370
C12	C16	1.384155
C12	C18	1.435746
C12	C17	1.468424
C13	C14	1.523192
C13	H29	1.090229
C13	C15	1.498963
C13	H30	1.096541
C14	H31	1.090524
C14	H32	1.096855
C14	C16	1.492727
C15	C17	1.336218
C15	H33	1.083780
C18	C19	1.496991
C19	C22	1.388582
C19	C23	1.384301
C20	C22	1.396458
C20	C21	1.399779
C20	C25	1.515230
C21	C24	1.387326
C23	H34	1.081406
C23	C24	1.380553
C24	H35	1.080303
C25	H37	1.090925
C25	H36	1.090297
C26	H40	1.087560
C26	H39	1.089571
C26	H38	1.087368
C27	H42	1.095863
C27	H41	1.097385
C27	C28	1.510881

Total SCF energy

	Value	Units
Total Energy	-2266.87580959	Eh
Nuclear Repulsion	3297.17992271	Eh
Electronic Energy	-5564.05573230	Eh
One Electron Energy	-9680.59489796	Eh
Two Electron Energy	4116.53916566	Eh
Potential Energy	-4526.86981658	Eh
Kinetic Energy	2259.99400699	Eh
Virial Ratio	2.00304505
Dispersion correction	-0.027293092	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.95951	-10.36213	0.59738
y	15.55257	-15.04416	0.50842
z	1.18490	-1.82144	-0.63655
μ [Debye]			2.56777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.87580959	Eh
Final Single Point Energy	-2266.90310268
Nuclear Repulsion	3297.17992271	Eh
Dispersion correction	-0.027293092	Eh

Report data

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