tefuryltrione_CONF525_octanol

Title:	tefuryltrione_CONF525_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376482
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_CONF525_octanol
Cl	0.948026	0.176204	-1.635541
S	-3.953465	-1.322688	0.405581
O	-2.069282	5.272293	-0.271667
O	-1.600151	1.702700	-0.369206
O	1.670263	-0.242914	1.589154
O	4.600811	-2.981323	-0.850195
O	2.164543	-3.331549	-1.082690
O	-4.612690	-1.048172	-0.868709
O	-4.404877	-2.483960	1.167565
C	-1.578852	4.012075	0.171540
C	-0.073871	4.188450	0.380573
C	0.258029	5.342402	-0.559206
C	-0.997725	6.188176	-0.451346
C	-1.928077	2.973690	-0.883560
C	3.035038	-1.621178	0.263608
C	5.232695	-0.531536	1.760247
C	3.980231	0.312688	1.599743
C	5.532810	-1.281781	0.475729
C	2.787648	-0.507845	1.184777
C	4.338523	-1.994337	-0.052077
C	1.958067	-2.354049	-0.354857
C	-1.432344	-0.615288	-0.617013
C	-1.976690	0.650620	-1.223563
C	0.519256	-2.000666	-0.142963
C	-2.188806	-1.517342	0.141041
C	-0.071135	-0.887975	-0.727929
C	-0.270952	-2.885035	0.568839
C	-1.622356	-2.639569	0.723782
C	-4.093196	0.099592	1.457146
H	-2.082005	3.741090	1.107150
H	0.133559	4.469711	1.415215
H	0.489104	3.278722	0.170220
H	0.403015	4.987376	-1.581959
H	1.154048	5.889717	-0.267460
H	-0.934875	6.870620	0.405335
H	-1.192763	6.790720	-1.341324
H	-2.999639	3.034065	-1.119353
H	-1.378392	3.170388	-1.816098
H	6.081515	0.099398	2.022756
H	5.100020	-1.241386	2.580078
H	4.139199	1.065692	0.818156
H	3.737513	0.850165	2.516774
H	6.346943	-1.997206	0.604117
H	5.854733	-0.581848	-0.304997
H	-3.060096	0.613555	-1.350795
H	-1.562821	0.783759	-2.230439
H	0.168380	-3.765470	1.018670
H	-2.221304	-3.330727	1.298531
H	-3.677786	0.982096	0.977411
H	-3.571962	-0.095719	2.392351
H	-5.155849	0.251624	1.650170
H	3.724452	-3.374516	-1.150651

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	1.730585
S2	C25	1.794963
S2	O8	1.460737
S2	C29	1.774315
S2	O9	1.460461
O3	C10	1.423061
O3	C13	1.421042
O4	C14	1.409791
O4	C23	1.406620
O5	C19	1.217480
O6	C20	1.296121
O6	H52	1.006419
O7	C21	1.236074
C10	C11	1.529631
C10	H30	1.096340
C10	C14	1.520999
C11	H32	1.090318
C11	C12	1.524778
C11	H31	1.092071
C12	H33	1.092286
C12	H34	1.089734
C12	C13	1.517856
C13	H36	1.092319
C13	H35	1.097079
C14	H38	1.100214
C14	H37	1.098858
C15	C20	1.392113
C15	C21	1.442035
C15	C19	1.466037
C16	C17	1.518928
C16	H39	1.089717
C16	H40	1.092526
C16	C18	1.517538
C17	C19	1.505897
C17	H42	1.090293
C17	H41	1.096888
C18	C20	1.487493
C18	H43	1.091389
C18	H44	1.096847
C21	C24	1.496648
C22	C26	1.392677
C22	C25	1.400208
C22	C23	1.505569
C23	H46	1.096728
C23	H45	1.091481
C24	C26	1.388823
C24	C27	1.383184
C25	C28	1.385585
C27	C28	1.382228
C27	H47	1.081909
C28	H48	1.080173
C29	H50	1.088320
C29	H51	1.090689
C29	H49	1.086980

Solvation input


CPCM Dielectric	-0.04897101Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2161.10879946	Eh
Nuclear Repulsion	3328.18535642	Eh
Electronic Energy	-5489.29415588	Eh
One Electron Energy	-9586.78174754	Eh
Two Electron Energy	4097.48759165	Eh
Potential Energy	-4315.16321099	Eh
Kinetic Energy	2154.05441154	Eh
Virial Ratio	2.00327493
Dispersion correction	-0.029751987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.35476	-4.02915	4.32561
y	29.96289	-28.28215	1.68074
z	9.66288	-8.66353	0.99935
μ [Debye]			12.06605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10879946	Eh
Final Single Point Energy	-2161.13855144
CPCM Dielectric	-0.04897101	Eh
Nuclear Repulsion	3328.18535642	Eh
Dispersion correction	-0.029751987	Eh

Report data

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