tembotrione_CONF32_gas

Title:	tembotrione_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376319
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_CONF32_gas
Cl	1.081818	-0.509270	-1.603012
S	-3.493991	1.843023	0.377353
F	-3.291314	-3.312407	0.895887
F	-1.342864	-4.056926	0.361821
F	-3.093777	-4.770306	-0.680333
O	5.275908	1.834467	-0.617214
O	1.689965	-0.147635	1.661498
O	3.011067	2.782308	-0.853828
O	-1.832892	-1.484481	-0.553614
O	-3.756482	3.077358	1.097050
O	-4.245473	1.540142	-0.830988
C	3.372956	0.775808	0.290938
C	4.986766	-1.551446	0.616479
C	5.663717	-0.187923	0.558186
C	3.651728	-1.441746	1.289687
C	4.730916	0.857725	0.042649
C	2.904824	-0.348521	1.109647
C	2.534191	1.798837	-0.271973
C	1.041363	1.757066	-0.173354
C	-1.121529	0.758567	-0.694275
C	-1.723200	1.784304	0.042395
C	0.270654	0.760172	-0.757429
C	0.400778	2.801774	0.470182
C	-0.975114	2.805488	0.606372
C	-1.883803	-0.339324	-1.380131
C	-3.707503	0.499436	1.533981
C	-2.399439	-2.597600	-1.167306
C	-2.526369	-3.690991	-0.131731
H	5.630286	-2.246480	1.156150
H	4.882979	-1.955384	-0.397660
H	6.565816	-0.204599	-0.054505
H	5.967950	0.116700	1.566947
H	3.302319	-2.259612	1.909239
H	0.986563	3.605879	0.894430
H	-1.463794	3.603057	1.147063
H	-2.915937	-0.046843	-1.575604
H	-1.420335	-0.543269	-2.352554
H	-3.398717	-0.445263	1.095151
H	-4.767646	0.470440	1.783693
H	-3.124895	0.706777	2.428477
H	-3.400984	-2.387807	-1.568447
H	-1.784401	-2.967138	-1.999565
H	4.528630	2.466202	-0.859350
H	1.380619	-0.963114	2.066082

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	1.727565
S2	O10	1.452738
S2	C21	1.803149
S2	O11	1.454837
S2	C26	1.785666
F3	C28	1.335839
F4	C28	1.333486
F5	C28	1.337100
O6	C16	1.298638
O6	H43	1.008039
O7	C17	1.349362
O7	H44	0.961452
O8	C18	1.238217
O9	C25	1.413190
O9	C27	1.391628
C12	C16	1.382900
C12	C18	1.437701
C12	C17	1.467497
C13	C14	1.523435
C13	H30	1.096547
C13	C15	1.499190
C13	H29	1.090154
C14	H31	1.090620
C14	C16	1.493076
C14	H32	1.096792
C15	C17	1.336196
C15	H33	1.083899
C18	C19	1.496665
C19	C22	1.388861
C19	C23	1.384161
C20	C22	1.393616
C20	C21	1.398866
C20	C25	1.502273
C21	C24	1.385828
C23	H34	1.081534
C23	C24	1.382621
C24	H35	1.080403
C25	H36	1.090438
C25	H37	1.096359
C26	H40	1.087449
C26	H39	1.089541
C26	H38	1.086451
C27	H41	1.099099
C27	H42	1.098856
C27	C28	1.511301

Total SCF energy

	Value	Units
Total Energy	-2266.87698412	Eh
Nuclear Repulsion	3244.27638521	Eh
Electronic Energy	-5511.15336933	Eh
One Electron Energy	-9574.49365708	Eh
Two Electron Energy	4063.34028775	Eh
Potential Energy	-4526.88213351	Eh
Kinetic Energy	2260.00514939	Eh
Virial Ratio	2.00304063
Dispersion correction	-0.025912066	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.70611	-15.43237	1.27374
y	9.56807	-11.02995	-1.46188
z	6.67395	-6.07370	0.60025
μ [Debye]			5.15916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.87698412	Eh
Final Single Point Energy	-2266.90289619
Nuclear Repulsion	3244.27638521	Eh
Dispersion correction	-0.025912066	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License