tefuryltrione_CONF604_octanol

Title:	tefuryltrione_CONF604_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376465
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_CONF604_octanol
Cl	1.009197	-0.142170	1.856156
S	-3.800403	-0.957405	-0.720275
O	-1.028183	5.268968	1.298408
O	-1.204020	1.720169	0.687099
O	1.794166	-0.324770	-1.491811
O	4.549070	-3.331267	0.833724
O	2.086636	-3.571822	1.011717
O	-4.280447	-1.960870	-1.666659
O	-4.566147	-0.762078	0.508098
C	-0.786958	4.058673	0.591912
C	-1.312045	4.287883	-0.823482
C	-2.432470	5.295650	-0.594219
C	-1.858125	6.136873	0.534173
C	-1.496149	2.935997	1.334307
C	3.068414	-1.827989	-0.212016
C	5.318913	-0.128792	-0.669399
C	4.137150	0.007933	-1.610546
C	5.578383	-1.593498	-0.368781
C	2.893977	-0.686850	-1.114031
C	4.346544	-2.276717	0.107888
C	1.943744	-2.545616	0.339744
C	-1.337470	-0.615018	0.589010
C	-1.820704	0.618037	1.303839
C	0.534320	-2.101241	0.103716
C	-2.098662	-1.366326	-0.314750
C	-0.015312	-1.013862	0.767967
C	-0.265805	-2.849386	-0.740803
C	-1.578902	-2.476340	-0.962184
C	-3.680285	0.584177	-1.592158
H	0.289678	3.855292	0.592589
H	-0.529426	4.723311	-1.448850
H	-1.642579	3.369680	-1.309039
H	-3.351935	4.794677	-0.284080
H	-2.662622	5.890176	-1.477969
H	-1.261224	6.965807	0.135889
H	-2.625376	6.564410	1.183988
H	-1.150338	2.910385	2.377415
H	-2.580888	3.116659	1.357444
H	6.207573	0.319723	-1.112724
H	5.122238	0.408234	0.261503
H	4.383534	-0.438822	-2.581342
H	3.892413	1.053438	-1.802649
H	6.366747	-1.724350	0.374460
H	5.913465	-2.114371	-1.273992
H	-1.549333	0.549941	2.365258
H	-2.908190	0.710502	1.282704
H	0.139929	-3.713319	-1.250368
H	-2.183226	-3.054233	-1.646215
H	-4.690225	0.855105	-1.902075
H	-3.048092	0.451374	-2.467917
H	-3.274522	1.363970	-0.952699
H	3.652540	-3.715937	1.075404

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	1.730208
S2	O9	1.460622
S2	C25	1.796549
S2	C29	1.775129
S2	O8	1.460489
O3	C10	1.422020
O3	C13	1.423418
O4	C14	1.407997
O4	C23	1.405476
O5	C19	1.217951
O6	C20	1.296121
O6	H52	1.005060
O7	C21	1.234935
C10	H30	1.095678
C10	C14	1.521349
C10	C11	1.526956
C11	H32	1.090007
C11	C12	1.524306
C11	H31	1.092326
C12	C13	1.520131
C12	H34	1.089700
C12	H33	1.092051
C13	H36	1.092576
C13	H35	1.096382
C14	H37	1.099234
C14	H38	1.099924
C15	C20	1.391873
C15	C21	1.443714
C15	C19	1.465011
C16	H39	1.089688
C16	H40	1.092546
C16	C17	1.516910
C16	C18	1.517583
C17	H42	1.090816
C17	H41	1.096695
C17	C19	1.508221
C18	C20	1.487087
C18	H44	1.096812
C18	H43	1.091351
C21	C24	1.496547
C22	C23	1.504965
C22	C25	1.400235
C22	C26	1.392553
C23	H45	1.097675
C23	H46	1.091615
C24	C26	1.387702
C24	C27	1.383161
C25	C28	1.386165
C27	H47	1.081969
C27	C28	1.382894
C28	H48	1.080308
C29	H51	1.087027
C29	H50	1.088236
C29	H49	1.090610

Solvation input


CPCM Dielectric	-0.05001884Eh
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	-2161.10800061	Eh
Nuclear Repulsion	3326.97273536	Eh
Electronic Energy	-5488.08073597	Eh
One Electron Energy	-9584.39346033	Eh
Two Electron Energy	4096.31272436	Eh
Potential Energy	-4315.16240733	Eh
Kinetic Energy	2154.05440672	Eh
Virial Ratio	2.00327457
Dispersion correction	-0.029940239	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.81176	1.45457	3.26633
y	31.09961	-29.66522	1.43439
z	-11.02842	9.52846	-1.49996
μ [Debye]			9.83655

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10800061	Eh
Final Single Point Energy	-2161.13794085
CPCM Dielectric	-0.05001884	Eh
Nuclear Repulsion	3326.97273536	Eh
Dispersion correction	-0.029940239	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License