tefuryltrione_CONF90_gas

Title:	tefuryltrione_CONF90_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376563
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23ClO7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
tefuryltrione_CONF90_gas
Cl	1.192471	-0.357450	-2.143036
S	-3.670049	-0.438949	0.571962
O	-1.477971	3.777233	1.194593
O	-1.732233	1.914235	-0.954740
O	1.888207	0.017607	1.157435
O	4.544491	-3.415362	-0.633172
O	2.089819	-3.652019	-0.707640
O	-4.319134	0.132686	-0.594940
O	-4.319931	-1.528981	1.284918
C	-0.713447	3.840490	0.001837
C	-1.474527	4.775638	-0.953746
C	-2.879573	4.811249	-0.361650
C	-2.575841	4.661358	1.119766
C	-0.495666	2.444265	-0.543385
C	3.109590	-1.720333	0.146851
C	5.427117	-0.456682	1.287598
C	4.222226	0.410579	0.962489
C	5.627467	-1.506020	0.207355
C	2.961244	-0.406755	0.791856
C	4.367575	-2.246636	-0.098236
C	1.961802	-2.512309	-0.257024
C	-1.192526	-0.441981	-0.825880
C	-1.650145	0.720425	-1.684072
C	0.570479	-1.982024	-0.127394
C	-2.002457	-1.012103	0.168014
C	0.090863	-0.967628	-0.946738
C	-0.279232	-2.557914	0.795385
C	-1.564717	-2.071383	0.945935
C	-3.350043	0.859525	1.750588
H	0.280389	4.248643	0.228915
H	-1.030304	5.773117	-0.936284
H	-1.455587	4.428405	-1.986244
H	-3.472161	3.970276	-0.722381
H	-3.417599	5.731693	-0.588404
H	-2.323675	5.633633	1.565499
H	-3.403761	4.239436	1.693575
H	0.203802	2.510038	-1.389531
H	-0.017505	1.816092	0.220069
H	6.324755	0.154991	1.381259
H	5.281441	-0.946072	2.253604
H	4.395586	0.946555	0.021439
H	4.044394	1.164959	1.728460
H	6.404223	-2.224081	0.475423
H	5.958699	-1.030581	-0.723582
H	-2.643711	0.523205	-2.075200
H	-0.977601	0.831332	-2.538866
H	0.066063	-3.374900	1.414328
H	-2.226927	-2.521234	1.671428
H	-2.825114	0.444264	2.607653
H	-4.323440	1.237160	2.063856
H	-2.765815	1.652996	1.293933
H	3.629101	-3.805078	-0.795867

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	C26	1.736947
S2	C29	1.782582
S2	O9	1.455618
S2	O8	1.452494
S2	C25	1.809017
O3	C10	1.418156
O3	C13	1.411593
O4	C14	1.406856
O4	C23	1.401373
O5	C19	1.210429
O6	C20	1.297450
O6	H52	1.008111
O7	C21	1.232226
C10	C14	1.514642
C10	C11	1.538468
C10	H30	1.098118
C11	C12	1.525123
C11	H31	1.092064
C11	H32	1.089487
C12	C13	1.519643
C12	H33	1.090194
C12	H34	1.090003
C13	H35	1.098901
C13	H36	1.092120
C14	H37	1.099793
C14	H38	1.098226
C15	C20	1.385492
C15	C21	1.451812
C15	C19	1.470893
C16	C17	1.519737
C16	H40	1.092653
C16	H39	1.090262
C16	C18	1.519268
C17	H42	1.089690
C17	H41	1.096768
C17	C19	1.512358
C18	C20	1.493059
C18	H43	1.091248
C18	H44	1.096540
C21	C24	1.494585
C22	C23	1.515617
C22	C25	1.403158
C22	C26	1.392120
C23	H46	1.093293
C23	H45	1.085841
C24	C26	1.389372
C24	C27	1.380282
C25	C28	1.385226
C27	H47	1.081566
C27	C28	1.382696
C28	H48	1.080383
C29	H51	1.086026
C29	H49	1.087452
C29	H50	1.090067

Total SCF energy

	Value	Units
Total Energy	-2161.07189110	Eh
Nuclear Repulsion	3408.21486018	Eh
Electronic Energy	-5569.28675128	Eh
One Electron Energy	-9746.44795226	Eh
Two Electron Energy	4177.16120098	Eh
Potential Energy	-4315.20061817	Eh
Kinetic Energy	2154.12872707	Eh
Virial Ratio	2.00322319
Dispersion correction	-0.032919644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.84686	-0.72282	3.12404
y	29.15417	-27.99905	1.15512
z	9.77734	-9.41167	0.36567
μ [Debye]			8.51698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.0718911	Eh
Final Single Point Energy	-2161.10481074
Nuclear Repulsion	3408.21486018	Eh
Dispersion correction	-0.032919644	Eh

Report data

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