tembotrione_CONF117_water

Title:	tembotrione_CONF117_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376237
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_CONF117_water
Cl	1.235936	-1.724661	-0.263309
S	-3.130343	1.372578	1.117157
F	-4.475855	-2.438364	-0.631262
F	-3.602036	-3.702115	-2.130356
F	-4.647592	-1.909793	-2.717262
O	5.187968	0.761545	-1.685452
O	2.461554	0.567086	2.156149
O	2.733312	0.804684	-1.940180
O	-1.691041	-2.171506	-0.743358
O	-3.379751	2.812404	1.094373
O	-4.037046	0.526017	0.342316
C	3.739509	0.857009	0.176480
C	6.039281	1.569850	1.729635
C	6.225880	0.772223	0.447239
C	4.737865	1.218687	2.385668
C	5.002845	0.812486	-0.398902
C	3.673048	0.892609	1.645853
C	2.613623	0.850311	-0.701522
C	1.208117	0.937769	-0.196214
C	-0.898077	-0.166276	0.352373
C	-1.437486	1.107000	0.579596
C	0.441133	-0.205760	-0.032396
C	0.635027	2.176254	0.023458
C	-0.684684	2.262500	0.423629
C	-1.648656	-1.473953	0.484397
C	-3.135291	0.846444	2.811327
C	-2.529713	-1.632476	-1.731986
C	-3.818629	-2.422274	-1.798571
H	6.091615	2.642161	1.508244
H	6.870806	1.357892	2.401013
H	6.405173	-0.282607	0.689524
H	7.086119	1.119093	-0.125340
H	4.663336	1.245213	3.467077
H	1.221470	3.076577	-0.101543
H	-1.115338	3.235260	0.609253
H	-1.113797	-2.118964	1.182997
H	-2.644376	-1.335646	0.898986
H	-4.137700	1.022116	3.202621
H	-2.410951	1.436638	3.368706
H	-2.892887	-0.211253	2.885630
H	-2.765715	-0.577352	-1.575478
H	-2.028999	-1.712365	-2.699396
H	4.275477	0.760145	-2.113642
H	2.482613	0.658556	3.117314

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	1.729767
S2	O10	1.461445
S2	C26	1.773994
S2	C21	1.795903
S2	O11	1.462585
F3	C28	1.339707
F4	C28	1.339771
F5	C28	1.339332
O6	H43	1.007963
O6	C16	1.300798
O7	H44	0.965737
O7	C17	1.354284
O8	C18	1.245263
O9	C25	1.412713
O9	C27	1.404033
C12	C17	1.471306
C12	C18	1.427779
C12	C16	1.388908
C13	H30	1.089545
C13	C15	1.499126
C13	H29	1.096177
C13	C14	1.521699
C14	H31	1.097048
C14	C16	1.487747
C14	H32	1.090035
C15	C17	1.336970
C15	H33	1.084299
C18	C19	1.496139
C19	C22	1.386636
C19	C23	1.382220
C20	C22	1.393947
C20	C21	1.401365
C20	C25	1.513545
C21	C24	1.387882
C23	H34	1.081722
C23	C24	1.381742
C24	H35	1.079899
C25	H36	1.090942
C25	H37	1.087415
C26	H40	1.087660
C26	H38	1.090319
C26	H39	1.087965
C27	H41	1.092464
C27	H42	1.092236
C27	C28	1.513116

Solvation input


CPCM Dielectric	-0.05701373Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2266.90019427	Eh
Nuclear Repulsion	3219.13731380	Eh
Electronic Energy	-5486.03750807	Eh
One Electron Energy	-9525.59933165	Eh
Two Electron Energy	4039.56182357	Eh
Potential Energy	-4526.79820453	Eh
Kinetic Energy	2259.89801026	Eh
Virial Ratio	2.00309845
Dispersion correction	-0.026301989	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.37902	-26.00760	3.37142
y	19.60851	-18.59286	1.01565
z	21.03634	-17.30107	3.73527
μ [Debye]			13.04769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90019427	Eh
Final Single Point Energy	-2266.92649626
CPCM Dielectric	-0.05701373	Eh
Nuclear Repulsion	3219.1373138	Eh
Dispersion correction	-0.026301989	Eh

Report data

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