tembotrione_CONF17_gas

Title:	tembotrione_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376327
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_CONF17_gas
Cl	1.649874	-1.199400	-0.530414
S	-3.127404	1.081513	1.164890
F	-3.499250	-2.588434	-2.872706
F	-4.971538	-1.713861	-1.570001
F	-4.725183	-3.855352	-1.630292
O	5.289732	1.923795	-1.341409
O	2.603146	0.555040	2.244342
O	2.855617	2.316137	-1.427170
O	-2.301624	-1.473785	-0.666035
O	-3.501279	-0.219636	1.695829
O	-3.349139	2.270283	1.972415
C	3.821831	1.058069	0.290008
C	5.948979	-0.649053	1.109714
C	6.285865	0.654640	0.397042
C	4.732251	-0.472897	1.968155
C	5.078026	1.237129	-0.259689
C	3.739854	0.321524	1.556159
C	2.701730	1.609534	-0.422360
C	1.283605	1.388448	0.005678
C	-0.667186	-0.048315	0.313585
C	-1.384251	1.094331	0.694098
C	0.672710	0.139637	-0.026971
C	0.533110	2.492861	0.363158
C	-0.792583	2.346937	0.725078
C	-1.286173	-1.419706	0.308379
C	-3.954257	1.346072	-0.393409
C	-3.048068	-2.645389	-0.553129
C	-4.065453	-2.691638	-1.671025
H	6.802192	-0.956315	1.714653
H	5.796016	-1.444191	0.370273
H	7.075572	0.524977	-0.343870
H	6.647651	1.390474	1.125459
H	4.670461	-0.999444	2.913690
H	0.992088	3.472032	0.376276
H	-1.361348	3.209995	1.040390
H	-0.527325	-2.176589	0.096401
H	-1.686340	-1.633534	1.303424
H	-3.697282	0.558468	-1.092419
H	-3.664551	2.318562	-0.783649
H	-5.024009	1.334694	-0.187176
H	-2.415281	-3.540350	-0.636438
H	-3.577851	-2.700056	0.406692
H	4.390922	2.270482	-1.638234
H	2.582257	0.002355	3.030726

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	1.732433
S2	O10	1.454190
S2	C21	1.805656
S2	O11	1.454110
S2	C26	1.783809
F3	C28	1.332394
F4	C28	1.336878
F5	C28	1.338332
O6	H43	1.008046
O6	C16	1.298633
O7	C17	1.349159
O7	H44	0.961404
O8	C18	1.237987
O9	C27	1.393766
O9	C25	1.408385
C12	C18	1.437431
C12	C16	1.382843
C12	C17	1.467091
C13	H30	1.096547
C13	C15	1.499460
C13	H29	1.090107
C13	C14	1.523486
C14	H32	1.096783
C14	C16	1.493139
C14	H31	1.090596
C15	C17	1.336300
C15	H33	1.084023
C18	C19	1.497723
C19	C23	1.382303
C19	C22	1.390607
C20	C21	1.401646
C20	C25	1.504621
C20	C22	1.395215
C21	C24	1.385660
C23	H34	1.081485
C23	C24	1.381934
C24	H35	1.080641
C25	H37	1.093604
C25	H36	1.092546
C26	H38	1.083961
C26	H40	1.089509
C26	H39	1.087177
C27	H41	1.099234
C27	H42	1.097686
C27	C28	1.512251

Total SCF energy

	Value	Units
Total Energy	-2266.87671030	Eh
Nuclear Repulsion	3205.27166442	Eh
Electronic Energy	-5472.14837472	Eh
One Electron Energy	-9496.93612638	Eh
Two Electron Energy	4024.78775166	Eh
Potential Energy	-4526.86189504	Eh
Kinetic Energy	2259.98518474	Eh
Virial Ratio	2.00304937
Dispersion correction	-0.026065485	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.43513	-24.60977	1.82536
y	10.89677	-11.43005	-0.53327
z	13.47585	-12.95617	0.51968
μ [Debye]			5.01087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.8767103	Eh
Final Single Point Energy	-2266.90277578
Nuclear Repulsion	3205.27166442	Eh
Dispersion correction	-0.026065485	Eh

Report data

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