tembotrione_CONF20_octanol

Title:	tembotrione_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376279
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_CONF20_octanol
Cl	1.298678	-1.389623	0.381945
S	-3.434454	1.461931	1.002685
F	-3.756174	-1.983644	-2.413705
F	-3.627564	-3.812590	-1.293387
F	-2.303370	-3.480574	-2.962433
O	4.971401	1.020150	-1.587148
O	2.386435	1.255200	2.317478
O	2.552476	1.530719	-1.748961
O	-2.535813	-1.727056	0.091547
O	-3.875734	0.484852	1.994251
O	-3.637264	2.877201	1.304652
C	3.538315	0.924363	0.285003
C	5.589787	-0.535629	1.614066
C	5.973732	0.393094	0.469591
C	4.428919	0.025916	2.380493
C	4.776861	0.793095	-0.321563
C	3.470128	0.698076	1.735272
C	2.418412	1.237347	-0.548596
C	1.006157	1.229212	-0.050121
C	-0.992806	0.038879	0.710165
C	-1.680183	1.260276	0.632785
C	0.358065	0.067922	0.359297
C	0.286642	2.407912	-0.117391
C	-1.048260	2.429919	0.239582
C	-1.670737	-1.256305	1.102368
C	-4.242274	1.118336	-0.539928
C	-1.863370	-2.267852	-1.012364
C	-2.897378	-2.886087	-1.920818
H	6.450475	-0.666606	2.269697
H	5.355639	-1.530145	1.215339
H	6.714755	-0.061158	-0.189516
H	6.421243	1.312198	0.867908
H	4.374991	-0.121268	3.453469
H	0.769769	3.320930	-0.439365
H	-1.586646	3.365564	0.194361
H	-0.927566	-2.014958	1.352763
H	-2.275235	-1.110290	1.991306
H	-4.066810	0.086810	-0.828472
H	-3.872612	1.796844	-1.306853
H	-5.309621	1.283632	-0.383915
H	-1.306426	-1.514979	-1.584019
H	-1.158776	-3.053734	-0.714571
H	4.088757	1.311771	-1.972335
H	2.360291	1.025634	3.254640

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	1.734850
S2	C21	1.804150
S2	O11	1.461268
S2	O10	1.460347
S2	C26	1.774904
F3	C28	1.339728
F4	C28	1.336132
F5	C28	1.338365
O6	C16	1.300425
O6	H43	1.006217
O7	H44	0.965224
O7	C17	1.350460
O8	C18	1.242947
O9	C27	1.401164
O9	C25	1.411284
C12	C16	1.385334
C12	C18	1.430744
C12	C17	1.469400
C13	C15	1.500119
C13	H29	1.089858
C13	H30	1.096755
C13	C14	1.523077
C14	C16	1.489438
C14	H31	1.090817
C14	H32	1.097121
C15	C17	1.336933
C15	H33	1.084366
C18	C19	1.497667
C19	C23	1.382592
C19	C22	1.391489
C20	C21	1.403669
C20	C25	1.513577
C20	C22	1.395996
C21	C24	1.386362
C23	H34	1.081980
C23	C24	1.381983
C24	H35	1.080433
C25	H36	1.091126
C25	H37	1.084873
C26	H38	1.085399
C26	H40	1.091280
C26	H39	1.088668
C27	H42	1.096697
C27	C28	1.508866
C27	H41	1.097175

Solvation input


CPCM Dielectric	-0.04234653Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2266.90513788	Eh
Nuclear Repulsion	3235.08878885	Eh
Electronic Energy	-5501.99392673	Eh
One Electron Energy	-9556.30592897	Eh
Two Electron Energy	4054.31200224	Eh
Potential Energy	-4526.80237264	Eh
Kinetic Energy	2259.89723476	Eh
Virial Ratio	2.00310098
Dispersion correction	-0.026667921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.98032	-19.98309	2.99723
y	14.21163	-14.54622	-0.33459
z	11.80259	-11.61763	0.18496
μ [Debye]			7.68009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90513788	Eh
Final Single Point Energy	-2266.9318058
CPCM Dielectric	-0.04234653	Eh
Nuclear Repulsion	3235.08878885	Eh
Dispersion correction	-0.026667921	Eh

Report data

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