tefuryltrione_CONF111_gas

Title:	tefuryltrione_CONF111_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376627
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_CONF111_gas
Cl	1.616894	0.531781	1.129000
S	-3.638791	-0.534923	-0.191937
O	-1.900614	4.283854	1.493137
O	-0.886314	2.114196	-0.302677
O	1.784884	-1.066938	-1.879983
O	4.647290	-3.221167	1.153114
O	2.234598	-3.113236	1.656273
O	-4.348755	-1.755974	-0.537750
O	-4.165084	0.318969	0.862792
C	-1.367107	4.476752	0.196356
C	-2.566149	4.515448	-0.773250
C	-3.748515	4.087269	0.095076
C	-3.288657	4.531688	1.474183
C	-0.345893	3.392540	-0.097733
C	3.135570	-2.073022	-0.240318
C	5.387100	-0.931417	-1.561576
C	4.106980	-1.066804	-2.366539
C	5.610217	-2.178292	-0.722922
C	2.895838	-1.364232	-1.505708
C	4.407662	-2.504329	0.098490
C	2.056423	-2.389609	0.674518
C	-0.965865	-0.067380	0.575832
C	-1.245595	1.388877	0.854535
C	0.668707	-1.874625	0.464561
C	-1.932354	-0.991087	0.160363
C	0.336863	-0.546128	0.685415
C	-0.330363	-2.770305	0.130364
C	-1.626358	-2.326547	-0.050467
C	-3.472174	0.433838	-1.684355
H	-0.825379	5.434120	0.158356
H	-2.715460	5.530220	-1.145921
H	-2.422816	3.873063	-1.642019
H	-3.893074	3.005856	0.076011
H	-4.688398	4.550694	-0.205293
H	-3.500922	5.599343	1.628979
H	-3.751220	3.975518	2.290499
H	0.178650	3.652927	-1.021343
H	0.403913	3.374403	0.704613
H	6.239681	-0.767793	-2.221237
H	5.323793	-0.058255	-0.907548
H	4.205010	-1.887371	-3.087287
H	3.894670	-0.170304	-2.949395
H	6.470208	-2.077288	-0.058518
H	5.821412	-3.039074	-1.368360
H	-0.659243	1.707887	1.721448
H	-2.288611	1.542013	1.120580
H	-0.092469	-3.815194	-0.015822
H	-2.398719	-3.019346	-0.351221
H	-4.472421	0.774600	-1.950181
H	-3.072709	-0.198726	-2.473620
H	-2.813433	1.282317	-1.516763
H	3.760170	-3.381022	1.605035

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	1.731224
S2	O9	1.455531
S2	C25	1.801146
S2	C29	1.787056
S2	O8	1.454167
O3	C13	1.410122
O3	C10	1.415444
O4	C23	1.412200
O4	C14	1.402933
O5	C19	1.209415
O6	C20	1.297501
O6	H52	1.008349
O7	C21	1.232569
C10	H30	1.100666
C10	C11	1.542509
C10	C14	1.518184
C11	H31	1.091302
C11	H32	1.089937
C11	C12	1.528174
C12	H34	1.090121
C12	H33	1.091199
C12	C13	1.520169
C13	H35	1.099502
C13	H36	1.090716
C14	H37	1.093619
C14	H38	1.098316
C15	C20	1.385292
C15	C21	1.449728
C15	C19	1.470057
C16	C17	1.518223
C16	H39	1.090330
C16	H40	1.092782
C16	C18	1.519151
C17	H42	1.090188
C17	C19	1.515374
C17	H41	1.096548
C18	C20	1.492366
C18	H43	1.091430
C18	H44	1.096421
C21	C24	1.495007
C22	C23	1.508843
C22	C25	1.399982
C22	C26	1.392231
C23	H45	1.094127
C23	H46	1.087250
C24	C26	1.387012
C24	C27	1.382777
C25	C28	1.386195
C27	H47	1.081553
C27	C28	1.381747
C28	H48	1.080262
C29	H50	1.087497
C29	H49	1.089622
C29	H51	1.087172

Total SCF energy

	Value	Units
Total Energy	-2161.07061634	Eh
Nuclear Repulsion	3374.39934643	Eh
Electronic Energy	-5535.46996277	Eh
One Electron Energy	-9678.87649079	Eh
Two Electron Energy	4143.40652802	Eh
Potential Energy	-4315.19999993	Eh
Kinetic Energy	2154.12938359	Eh
Virial Ratio	2.00322229
Dispersion correction	-0.032395189	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.85764	5.26453	2.40689
y	23.10944	-22.39474	0.71471
z	-13.19629	11.64385	-1.55244
μ [Debye]			7.50326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.07061634	Eh
Final Single Point Energy	-2161.10301153
Nuclear Repulsion	3374.39934643	Eh
Dispersion correction	-0.032395189	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License