tefuryltrione_CONF514_water

Title:	tefuryltrione_CONF514_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376369
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_CONF514_water
Cl	0.901772	0.206684	-1.589512
S	-3.997216	-1.380971	0.372177
O	-1.866324	5.277687	-0.258996
O	-1.632600	1.681545	-0.319678
O	1.624153	-0.235699	1.645714
O	4.586468	-2.861137	-0.882057
O	2.154141	-3.293149	-1.056603
O	-4.629560	-1.151153	-0.926483
O	-4.444068	-2.541891	1.140539
C	-1.474749	3.988003	0.201825
C	0.034101	4.061678	0.433967
C	0.463879	5.145526	-0.547575
C	-0.720390	6.093200	-0.488317
C	-1.877585	2.966030	-0.849880
C	3.001724	-1.559150	0.276508
C	5.195668	-0.389139	1.717374
C	3.910717	0.409799	1.582744
C	5.491705	-1.135277	0.429998
C	2.741469	-0.459434	1.208006
C	4.310766	-1.885467	-0.071471
C	1.935442	-2.318824	-0.325334
C	-1.474393	-0.626583	-0.598027
C	-2.020506	0.644535	-1.189441
C	0.491937	-1.986862	-0.114222
C	-2.225429	-1.543387	0.146387
C	-0.108544	-0.879220	-0.698390
C	-0.292077	-2.884948	0.587638
C	-1.648372	-2.659560	0.730880
C	-4.206742	0.053151	1.394925
H	-2.012241	3.764137	1.129951
H	0.242949	4.372583	1.459464
H	0.534182	3.106421	0.272314
H	0.588961	4.737089	-1.552386
H	1.396733	5.633141	-0.267484
H	-0.603109	6.811389	0.331190
H	-0.867210	6.660357	-1.409630
H	-2.940449	3.087055	-1.097963
H	-1.304774	3.117663	-1.776175
H	6.026681	0.273831	1.954569
H	5.107624	-1.098133	2.543364
H	4.022686	1.158414	0.789146
H	3.673534	0.947336	2.500674
H	6.330592	-1.823523	0.543434
H	5.772505	-0.429233	-0.360695
H	-3.104251	0.617988	-1.313362
H	-1.608461	0.790484	-2.194767
H	0.155653	-3.760288	1.038252
H	-2.240703	-3.361754	1.298281
H	-3.697082	-0.108870	2.342537
H	-5.277806	0.167804	1.564851
H	-3.816987	0.943166	0.908174
H	3.718327	-3.285338	-1.158489

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	1.730325
S2	C25	1.793485
S2	O8	1.462598
S2	C29	1.773872
S2	O9	1.462119
O3	C10	1.424420
O3	C13	1.425066
O4	C23	1.407959
O4	C14	1.411040
O5	C19	1.220672
O6	H52	1.005002
O6	C20	1.298073
O7	C21	1.237697
C10	C11	1.528380
C10	H30	1.095642
C10	C14	1.520786
C11	H31	1.091752
C11	H32	1.090288
C11	C12	1.524093
C12	H33	1.091839
C12	H34	1.089236
C12	C13	1.517923
C13	H36	1.091806
C13	H35	1.095966
C14	H38	1.099603
C14	H37	1.098122
C15	C19	1.464512
C15	C21	1.440929
C15	C20	1.393256
C16	C17	1.519054
C16	H39	1.089208
C16	H40	1.092101
C16	C18	1.517134
C17	H42	1.089861
C17	H41	1.096704
C17	C19	1.504372
C18	H44	1.096605
C18	H43	1.091000
C18	C20	1.486228
C21	C24	1.496153
C22	C23	1.504577
C22	C25	1.399549
C22	C26	1.392638
C23	H46	1.096249
C23	H45	1.091130
C24	C27	1.383417
C24	C26	1.388777
C25	C28	1.385810
C27	C28	1.382336
C27	H47	1.081543
C28	H48	1.079758
C29	H49	1.088105
C29	H50	1.090504
C29	H51	1.086721

Solvation input


CPCM Dielectric	-0.06104649Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2161.10459901	Eh
Nuclear Repulsion	3338.62338901	Eh
Electronic Energy	-5499.72798803	Eh
One Electron Energy	-9607.76843008	Eh
Two Electron Energy	4108.04044205	Eh
Potential Energy	-4315.15123626	Eh
Kinetic Energy	2154.04663725	Eh
Virial Ratio	2.00327661
Dispersion correction	-0.030028226	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.99730	-4.46836	4.52894
y	29.75918	-27.92769	1.83148
z	9.25421	-8.33601	0.91820
μ [Debye]			12.63474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10459901	Eh
Final Single Point Energy	-2161.13462724
CPCM Dielectric	-0.06104649	Eh
Nuclear Repulsion	3338.62338901	Eh
Dispersion correction	-0.030028226	Eh

Report data

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