tembotrione_CONF36_gas

Title:	tembotrione_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376315
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_CONF36_gas
Cl	0.946969	-0.418682	-1.617804
S	-3.672132	2.021332	0.097679
F	-1.600477	-4.944856	-0.455777
F	-2.147155	-3.656111	1.185646
F	-0.170873	-3.538667	0.342814
O	5.137188	1.839119	-0.177037
O	1.382470	-0.411447	1.502510
O	2.918148	2.862723	-0.424807
O	-1.766609	-1.430977	-0.399560
O	-3.963640	3.310171	0.701107
O	-4.288073	1.660324	-1.169875
C	3.159126	0.689395	0.402110
C	4.705522	-1.696053	0.393341
C	5.409389	-0.369049	0.645964
C	3.334253	-1.676695	0.998911
C	4.533674	0.779038	0.266123
C	2.621781	-0.546359	0.986207
C	2.379635	1.807251	-0.057596
C	0.884615	1.793441	-0.094232
C	-1.266428	0.823658	-0.712296
C	-1.886659	1.882220	-0.045541
C	0.127353	0.821587	-0.736980
C	0.225930	2.848007	0.519176
C	-1.154263	2.897231	0.548916
C	-1.990922	-0.358440	-1.295890
C	-4.056494	0.761657	1.307707
C	-1.947715	-2.688971	-0.962924
C	-1.463023	-3.711740	0.041860
H	5.299979	-2.504328	0.819601
H	4.657517	-1.888048	-0.685595
H	6.355450	-0.296494	0.108259
H	5.637364	-0.270486	1.714083
H	2.933051	-2.582952	1.437194
H	0.802768	3.631280	0.991386
H	-1.657670	3.718843	1.037665
H	-3.055758	-0.174071	-1.432203
H	-1.582174	-0.583875	-2.287651
H	-3.584696	1.023078	2.252093
H	-3.708412	-0.213937	0.976355
H	-5.139583	0.753531	1.426045
H	-2.998810	-2.902041	-1.203178
H	-1.367277	-2.811676	-1.887735
H	4.412995	2.520019	-0.358440
H	0.986514	-1.278893	1.630143

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	1.727972
S2	O10	1.452656
S2	C21	1.796602
S2	O11	1.454786
S2	C26	1.788486
F3	C28	1.336829
F4	C28	1.333933
F5	C28	1.337976
O6	C16	1.297841
O6	H43	1.010439
O7	C17	1.349319
O7	H44	0.962047
O8	C18	1.240508
O9	C27	1.390226
O9	C25	1.415648
C12	C16	1.384164
C12	C18	1.438241
C12	C17	1.468672
C13	C14	1.523216
C13	H29	1.090131
C13	H30	1.096936
C13	C15	1.499156
C14	H31	1.090606
C14	C16	1.493071
C14	H32	1.096615
C15	C17	1.336203
C15	H33	1.083677
C18	C19	1.495533
C19	C22	1.389630
C19	C23	1.386450
C20	C22	1.394001
C20	C21	1.396353
C20	C25	1.504270
C21	C24	1.385652
C23	H34	1.081314
C23	C24	1.381391
C24	H35	1.080435
C25	H36	1.089242
C25	H37	1.096123
C26	H38	1.087566
C26	H40	1.089565
C26	H39	1.087538
C27	H42	1.098745
C27	H41	1.099055
C27	C28	1.513464

Total SCF energy

	Value	Units
Total Energy	-2266.87553012	Eh
Nuclear Repulsion	3291.49392885	Eh
Electronic Energy	-5558.36945897	Eh
One Electron Energy	-9668.86550981	Eh
Two Electron Energy	4110.49605084	Eh
Potential Energy	-4526.87532842	Eh
Kinetic Energy	2259.99979830	Eh
Virial Ratio	2.00304236
Dispersion correction	-0.026712073	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.86245	-9.16074	0.70171
y	8.50814	-10.18419	-1.67604
z	5.48908	-4.97613	0.51295
μ [Debye]			4.79898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.87553012	Eh
Final Single Point Energy	-2266.90224219
Nuclear Repulsion	3291.49392885	Eh
Dispersion correction	-0.026712073	Eh

Report data

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