tefuryltrione_CONF681_octanol

Title:	tefuryltrione_CONF681_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376452
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_CONF681_octanol
Cl	1.603927	0.719325	0.148334
S	-3.676238	-0.817630	0.500244
O	-1.239352	5.720530	-0.797639
O	-1.209245	2.146744	-0.294173
O	1.822433	-2.082755	2.074879
O	4.703810	-2.540220	-1.599084
O	2.273454	-2.247199	-2.003823
O	-4.389799	-2.052889	0.187938
O	-3.828019	-0.264312	1.843922
C	-1.370778	4.356247	-1.175255
C	-2.724275	4.250524	-1.872560
C	-3.536663	5.327615	-1.162338
C	-2.484838	6.399115	-0.922405
C	-1.264469	3.504762	0.081430
C	3.174278	-2.214412	0.161117
C	5.319612	-2.845833	1.973957
C	4.162502	-2.004764	2.485543
C	5.661249	-2.471627	0.543387
C	2.945150	-2.108474	1.604544
C	4.459792	-2.415619	-0.331562
C	2.098333	-2.086118	-0.791527
C	-0.963134	-0.111240	0.346364
C	-1.249252	1.289210	0.819790
C	0.700394	-1.742454	-0.379375
C	-1.934490	-1.104020	0.171394
C	0.346390	-0.463153	0.028338
C	-0.290418	-2.695979	-0.533823
C	-1.608449	-2.379573	-0.261520
C	-4.165481	0.395529	-0.700134
H	-0.545919	4.095900	-1.847649
H	-2.620810	4.487964	-2.933820
H	-3.164587	3.255736	-1.802020
H	-3.942734	4.954025	-0.219858
H	-4.372081	5.696600	-1.756966
H	-2.440113	7.097828	-1.765664
H	-2.670113	6.983931	-0.017789
H	-0.359745	3.783465	0.639586
H	-2.122264	3.693390	0.743301
H	6.195232	-2.703739	2.606994
H	5.059724	-3.905588	2.025960
H	4.453113	-0.947232	2.505754
H	3.887117	-2.279604	3.504174
H	6.386960	-3.161701	0.109012
H	6.121847	-1.476583	0.509640
H	-0.495260	1.570589	1.565713
H	-2.210105	1.357802	1.334167
H	-0.036104	-3.693917	-0.865757
H	-2.370920	-3.132718	-0.397646
H	-5.230511	0.578586	-0.552073
H	-3.993559	0.000677	-1.699794
H	-3.613996	1.321517	-0.564125
H	3.829970	-2.465274	-2.089586

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	1.730333
S2	O9	1.461051
S2	O8	1.460332
S2	C25	1.795508
S2	C29	1.775393
O3	C13	1.423826
O3	C10	1.421666
O4	C23	1.406371
O4	C14	1.410085
O5	C19	1.217526
O6	H52	1.004891
O6	C20	1.296797
O7	C21	1.235425
C10	C11	1.526226
C10	C14	1.521705
C10	H30	1.095576
C11	H32	1.090162
C11	H31	1.092408
C11	C12	1.524636
C12	C13	1.520531
C12	H34	1.089796
C12	H33	1.092123
C13	H36	1.093008
C13	H35	1.096032
C14	H38	1.099757
C14	H37	1.098972
C15	C21	1.442792
C15	C19	1.465334
C15	C20	1.391317
C16	C18	1.517655
C16	H39	1.089788
C16	H40	1.092395
C16	C17	1.519217
C17	C19	1.506274
C17	H41	1.096922
C17	H42	1.090405
C18	H43	1.091577
C18	C20	1.487337
C18	H44	1.096997
C21	C24	1.497400
C22	C26	1.392780
C22	C23	1.505741
C22	C25	1.399914
C23	H46	1.092029
C23	H45	1.097305
C24	C26	1.388582
C24	C27	1.383753
C25	C28	1.385912
C27	H47	1.082006
C27	C28	1.382558
C28	H48	1.080333
C29	H51	1.086319
C29	H49	1.090743
C29	H50	1.088478

Solvation input


CPCM Dielectric	-0.04988637Eh
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	-2161.10791947	Eh
Nuclear Repulsion	3286.69060536	Eh
Electronic Energy	-5447.79852482	Eh
One Electron Energy	-9503.64548365	Eh
Two Electron Energy	4055.84695883	Eh
Potential Energy	-4315.15597724	Eh
Kinetic Energy	2154.04805777	Eh
Virial Ratio	2.00327749
Dispersion correction	-0.029608574	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.70971	8.08173	2.37202
y	21.95364	-21.36710	0.58654
z	-1.67832	0.78589	-0.89243
μ [Debye]			6.61207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10791947	Eh
Final Single Point Energy	-2161.13752804
CPCM Dielectric	-0.04988637	Eh
Nuclear Repulsion	3286.69060536	Eh
Dispersion correction	-0.029608574	Eh

Report data

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