tembotrione_CONF46_gas

Title:	tembotrione_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376308
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_CONF46_gas
Cl	1.489010	-1.519981	-0.930293
S	-2.940310	0.861963	1.446020
F	-3.816438	-2.263282	-3.167594
F	-5.033644	-1.034397	-1.892180
F	-5.341450	-3.166993	-1.936239
O	5.311779	1.515714	-1.534566
O	2.774769	-0.139520	2.053588
O	2.860806	1.474901	-1.702817
O	-2.485597	-1.388500	-0.861428
O	-3.426727	-0.469088	1.774296
O	-2.994214	1.902599	2.460463
C	3.947168	0.891336	0.284005
C	6.255107	1.210829	1.940466
C	6.441273	0.907685	0.459812
C	5.014701	0.549058	2.461217
C	5.178413	1.130013	-0.303725
C	3.941251	0.421132	1.674423
C	2.780961	1.104285	-0.525261
C	1.393953	0.958500	0.022440
C	-0.666105	-0.329985	0.238825
C	-1.234070	0.788227	0.866667
C	0.659948	-0.204794	-0.171853
C	0.801767	2.034795	0.650373
C	-0.509574	1.949480	1.080460
C	-1.427894	-1.614038	0.042418
C	-3.808552	1.472073	0.012096
C	-3.424011	-2.420178	-0.839334
C	-4.404850	-2.211455	-1.972667
H	6.215019	2.296041	2.093270
H	7.131385	0.861884	2.486977
H	6.711096	-0.147636	0.331373
H	7.245123	1.497755	0.018586
H	4.998103	0.196736	3.486264
H	1.366932	2.942919	0.813044
H	-0.963022	2.787714	1.589876
H	-0.767014	-2.392854	-0.344677
H	-1.802003	-1.958400	1.010114
H	-3.447878	2.471953	-0.217263
H	-4.865426	1.511361	0.274677
H	-3.654366	0.806533	-0.829086
H	-2.956750	-3.404965	-0.981840
H	-3.975031	-2.446664	0.108841
H	4.376512	1.583466	-1.914590
H	2.807632	-0.352367	2.990575

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	1.729824
S2	O10	1.454670
S2	C21	1.803425
S2	O11	1.454278
S2	C26	1.783877
F3	C28	1.332954
F4	C28	1.336909
F5	C28	1.338506
O6	H43	1.011797
O6	C16	1.296735
O7	H44	0.961420
O7	C17	1.348620
O8	C18	1.237081
O9	C27	1.394801
O9	C25	1.409447
C12	C17	1.467784
C12	C18	1.435374
C12	C16	1.385048
C13	H29	1.096650
C13	C14	1.522790
C13	C15	1.499243
C13	H30	1.090092
C14	H31	1.096815
C14	H32	1.090430
C14	C16	1.492392
C15	H33	1.084033
C15	C17	1.337051
C18	C19	1.498339
C19	C22	1.389160
C19	C23	1.379636
C20	C22	1.393824
C20	C21	1.402558
C20	C25	1.505885
C21	C24	1.385320
C23	H34	1.081925
C23	C24	1.382703
C24	H35	1.080628
C25	H37	1.093151
C25	H36	1.092318
C26	H40	1.083653
C26	H39	1.089713
C26	H38	1.087406
C27	H42	1.096978
C27	C28	1.513292
C27	H41	1.099294

Total SCF energy

	Value	Units
Total Energy	-2266.87625084	Eh
Nuclear Repulsion	3185.73287332	Eh
Electronic Energy	-5452.60912415	Eh
One Electron Energy	-9457.95291701	Eh
Two Electron Energy	4005.34379285	Eh
Potential Energy	-4526.86258641	Eh
Kinetic Energy	2259.98633557	Eh
Virial Ratio	2.00304865
Dispersion correction	-0.025776878	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.75493	-26.81420	1.94073
y	14.32975	-14.31800	0.01175
z	18.02181	-17.24636	0.77545
μ [Debye]			5.31224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.87625084	Eh
Final Single Point Energy	-2266.90202772
Nuclear Repulsion	3185.73287332	Eh
Dispersion correction	-0.025776878	Eh

Report data

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