tembotrione_CONF28_gas

Title:	tembotrione_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376321
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_CONF28_gas
Cl	1.215076	-1.472400	-1.067943
S	-2.962114	1.341576	1.278205
F	-3.066914	-3.771428	-1.278847
F	-3.680232	-2.626201	-2.995505
F	-5.166597	-3.467216	-1.675566
O	5.391653	1.257774	-1.430590
O	2.469984	-0.090750	1.980243
O	2.960385	1.254722	-1.846629
O	-2.823997	-0.854781	-1.008311
O	-3.512268	0.052368	1.667493
O	-2.888497	2.401750	2.271189
C	3.833724	0.818944	0.281655
C	5.951769	1.248828	2.140538
C	6.293503	0.816258	0.720514
C	4.656600	0.632813	2.579172
C	5.123653	0.982313	-0.191313
C	3.671414	0.450668	1.693919
C	2.759078	1.015224	-0.650803
C	1.336538	1.031664	-0.187328
C	-0.842185	-0.044970	0.009996
C	-1.300702	1.132617	0.619071
C	0.497521	-0.059242	-0.375134
C	0.840422	2.181243	0.392066
C	-0.476244	2.229935	0.808295
C	-1.725487	-1.246702	-0.211106
C	-3.881791	1.995699	-0.108985
C	-3.982354	-1.617936	-0.872587
C	-3.964565	-2.878275	-1.718874
H	5.904708	2.343406	2.192468
H	6.760243	0.949478	2.807794
H	6.558202	-0.248161	0.714240
H	7.149901	1.360415	0.320987
H	4.532518	0.347725	3.617663
H	1.489422	3.033798	0.543398
H	-0.852367	3.116487	1.298063
H	-1.158585	-2.034989	-0.703602
H	-2.057354	-1.637762	0.754700
H	-4.916973	2.096587	0.215764
H	-3.808194	1.326558	-0.959385
H	-3.481240	2.974578	-0.362300
H	-4.182864	-1.893781	0.168079
H	-4.818418	-1.001267	-1.212536
H	4.505205	1.301012	-1.912120
H	2.397904	-0.238476	2.927560

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	1.729707
S2	O11	1.454443
S2	O10	1.454741
S2	C21	1.799559
S2	C26	1.788289
F3	C28	1.340568
F4	C28	1.331981
F5	C28	1.339257
O6	C16	1.297502
O6	H43	1.009718
O7	H44	0.961472
O7	C17	1.348536
O8	C18	1.236076
O9	C27	1.393778
O9	C25	1.412750
C12	C16	1.383584
C12	C17	1.468489
C12	C18	1.436269
C13	H29	1.096819
C13	C15	1.499779
C13	H30	1.090170
C13	C14	1.523275
C14	C16	1.492498
C14	H31	1.096856
C14	H32	1.090480
C15	H33	1.084036
C15	C17	1.336952
C18	C19	1.496228
C19	C22	1.388991
C19	C23	1.379623
C20	C22	1.394038
C20	C21	1.402826
C20	C25	1.507736
C21	C24	1.385512
C23	H34	1.082106
C23	C24	1.381748
C24	H35	1.080424
C25	H37	1.093547
C25	H36	1.088727
C26	H39	1.084595
C26	H38	1.089606
C26	H40	1.087572
C27	H41	1.095117
C27	C28	1.518214
C27	H42	1.093091

Total SCF energy

	Value	Units
Total Energy	-2266.87502966	Eh
Nuclear Repulsion	3191.21688496	Eh
Electronic Energy	-5458.09191462	Eh
One Electron Energy	-9468.91740520	Eh
Two Electron Energy	4010.82549058	Eh
Potential Energy	-4526.86994811	Eh
Kinetic Energy	2259.99491845	Eh
Virial Ratio	2.00304430
Dispersion correction	-0.025984704	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.99106	-21.75273	1.23833
y	22.60113	-21.82778	0.77336
z	17.05043	-16.33684	0.71359
μ [Debye]			4.13051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.87502966	Eh
Final Single Point Energy	-2266.90101436
Nuclear Repulsion	3191.21688496	Eh
Dispersion correction	-0.025984704	Eh

Report data

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