tefuryltrione_CONF384_octanol

Title:	tefuryltrione_CONF384_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376510
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_CONF384_octanol
Cl	0.674750	-0.401114	2.191781
S	-4.026480	-0.900103	-0.674659
O	0.423145	2.854899	0.350666
O	-1.612646	1.510824	1.932126
O	1.554043	0.391772	-1.469974
O	4.519237	-2.476832	0.745738
O	2.125024	-3.163326	0.488123
O	-4.370600	0.507586	-0.490184
O	-4.346263	-1.506032	-1.964331
C	-0.853573	2.500019	-0.178413
C	-1.196370	3.548945	-1.241981
C	0.155400	4.188170	-1.540418
C	0.823900	4.106221	-0.180870
C	-1.896565	2.458821	0.921119
C	2.901438	-1.060199	-0.212625
C	5.047971	0.725922	-0.905219
C	3.642838	1.293130	-0.778232
C	5.293662	-0.338391	0.149745
C	2.600555	0.213449	-0.873298
C	4.192968	-1.337048	0.216486
C	1.872517	-2.037098	0.052795
C	-1.595756	-0.615817	0.722969
C	-2.222076	0.255556	1.797717
C	0.425651	-1.693829	-0.128589
C	-2.272557	-1.152826	-0.379072
C	-0.240387	-0.933876	0.821945
C	-0.282450	-2.213687	-1.197169
C	-1.631511	-1.949014	-1.320037
C	-4.814634	-1.870509	0.586587
H	-0.760759	1.513651	-0.641795
H	-1.666841	3.100571	-2.116369
H	-1.890061	4.295340	-0.843070
H	0.077319	5.209030	-1.913968
H	0.710982	3.597323	-2.272761
H	1.914752	4.136363	-0.223433
H	0.495296	4.933334	0.463016
H	-1.936568	3.436468	1.411929
H	-2.881156	2.283508	0.476853
H	5.185544	0.297057	-1.900547
H	5.784790	1.521677	-0.799366
H	3.444012	2.048669	-1.538806
H	3.522406	1.774508	0.200005
H	5.356388	0.122893	1.143212
H	6.241326	-0.855404	-0.011253
H	-2.105021	-0.254286	2.757287
H	-3.294422	0.372117	1.641855
H	0.218957	-2.819313	-1.940281
H	-2.174677	-2.364710	-2.156307
H	-4.539514	-1.515676	1.577629
H	-4.523347	-2.912964	0.470765
H	-5.892055	-1.770594	0.448785
H	3.703261	-3.055786	0.768645

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	1.731405
S2	C25	1.796521
S2	O9	1.460365
S2	C29	1.775842
S2	O8	1.460835
O3	C13	1.417371
O3	C10	1.426840
O4	C23	1.401845
O4	C14	1.414724
O5	C19	1.217788
O6	C20	1.298332
O6	H52	1.000764
O7	C21	1.233556
C10	C14	1.516081
C10	C11	1.532623
C10	H30	1.093736
C11	C12	1.524780
C11	H31	1.089466
C11	H32	1.094277
C12	H34	1.092748
C12	C13	1.517227
C12	H33	1.089858
C13	H35	1.092098
C13	H36	1.098492
C14	H37	1.094664
C14	H38	1.094315
C15	C19	1.466015
C15	C20	1.388824
C15	C21	1.443419
C16	C17	1.520608
C16	H40	1.089648
C16	H39	1.092488
C16	C18	1.518577
C17	C19	1.503696
C17	H42	1.096894
C17	H41	1.090341
C18	C20	1.487716
C18	H44	1.091462
C18	H43	1.097130
C21	C24	1.498050
C22	C23	1.518766
C22	C26	1.395702
C22	C25	1.400333
C23	H46	1.089865
C23	H45	1.092893
C24	C27	1.383301
C24	C26	1.387318
C25	C28	1.389342
C27	C28	1.380259
C27	H47	1.081854
C28	H48	1.080361
C29	H51	1.090783
C29	H49	1.088008
C29	H50	1.088566

Solvation input


CPCM Dielectric	-0.05191793Eh
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	-2161.10331681	Eh
Nuclear Repulsion	3483.27740907	Eh
Electronic Energy	-5644.38072588	Eh
One Electron Energy	-9898.70233333	Eh
Two Electron Energy	4254.32160745	Eh
Potential Energy	-4315.15471590	Eh
Kinetic Energy	2154.05139909	Eh
Virial Ratio	2.00327379
Dispersion correction	-0.034637288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.23192	-2.30752	1.92440
y	22.23911	-22.38677	-0.14766
z	-7.63903	8.26333	0.62430
μ [Debye]			5.15607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10331681	Eh
Final Single Point Energy	-2161.1379541
CPCM Dielectric	-0.05191793	Eh
Nuclear Repulsion	3483.27740907	Eh
Dispersion correction	-0.034637288	Eh

Report data

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