tefuryltrione_CONF193_octanol

Title:	tefuryltrione_CONF193_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376545
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_CONF193_octanol
Cl	1.636237	-0.244925	1.814499
S	-3.412829	-0.256656	-0.516519
O	-1.839192	5.583836	0.414544
O	-1.336538	2.024793	0.423702
O	2.291605	-0.624480	-1.520313
O	4.407028	-4.093676	0.824001
O	1.939612	-3.858503	0.982300
O	-4.244377	-1.395619	-0.902752
O	-3.895009	0.570167	0.584933
C	-1.974223	4.259205	-0.089778
C	-3.440921	4.107160	-0.503264
C	-4.139922	5.157777	0.352353
C	-3.091754	6.252434	0.396827
C	-1.548511	3.292326	1.005245
C	3.249899	-2.319930	-0.207248
C	5.770231	-1.053895	-0.599716
C	4.661105	-0.709165	-1.575496
C	5.762318	-2.543781	-0.310859
C	3.302007	-1.168931	-1.111770
C	4.416044	-3.004155	0.120846
C	2.005180	-2.808739	0.334741
C	-0.836192	-0.272049	0.667241
C	-1.129976	1.020643	1.384301
C	0.709030	-2.087918	0.130416
C	-1.769165	-0.902314	-0.170810
C	0.398916	-0.906239	0.794847
C	-0.247763	-2.687215	-0.665571
C	-1.484700	-2.091588	-0.822768
C	-3.160666	0.731721	-1.969876
H	-1.301705	4.131522	-0.946473
H	-3.565807	4.332368	-1.564367
H	-3.820283	3.100701	-0.332880
H	-4.342581	4.773296	1.354669
H	-5.084440	5.498480	-0.071132
H	-3.168418	6.898944	-0.486418
H	-3.163887	6.888997	1.281523
H	-0.624824	3.650713	1.480280
H	-2.318104	3.242310	1.789451
H	6.737402	-0.761789	-1.008065
H	5.636062	-0.497946	0.331380
H	4.852543	-1.195073	-2.539912
H	4.613214	0.362862	-1.771881
H	6.490419	-2.815489	0.455540
H	6.033021	-3.108261	-1.211380
H	-0.298170	1.285713	2.041219
H	-2.002914	0.896597	2.032061
H	-0.029041	-3.615282	-1.177121
H	-2.218231	-2.570377	-1.455518
H	-2.441104	1.519456	-1.769707
H	-4.124620	1.158709	-2.248877
H	-2.800487	0.088202	-2.770987
H	3.451879	-4.311062	1.043919

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	1.734356
S2	O9	1.459223
S2	C25	1.799450
S2	C29	1.775591
S2	O8	1.462151
O3	C13	1.419947
O3	C10	1.423805
O4	C23	1.404897
O4	C14	1.410590
O5	C19	1.218297
O6	H52	1.003957
O6	C20	1.296751
O7	C21	1.235166
C10	H30	1.096590
C10	C11	1.531434
C10	C14	1.521565
C11	C12	1.524624
C11	H31	1.091904
C11	H32	1.088993
C12	C13	1.516215
C12	H33	1.092490
C12	H34	1.089740
C13	H36	1.092292
C13	H35	1.097258
C14	H38	1.099888
C14	H37	1.098771
C15	C20	1.391296
C15	C21	1.442918
C15	C19	1.464812
C16	H40	1.092712
C16	C17	1.516953
C16	H39	1.089722
C16	C18	1.517650
C17	H41	1.096747
C17	C19	1.507838
C17	H42	1.090918
C18	C20	1.486865
C18	H44	1.096748
C18	H43	1.091478
C21	C24	1.497109
C22	C23	1.507162
C22	C26	1.394264
C22	C25	1.403568
C23	H45	1.092568
C23	H46	1.094075
C24	C27	1.381378
C24	C26	1.390685
C25	C28	1.385764
C27	H47	1.082049
C27	C28	1.381845
C28	H48	1.080592
C29	H51	1.088864
C29	H50	1.090581
C29	H49	1.085525

Solvation input


CPCM Dielectric	-0.04698229Eh
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	-2161.10618157	Eh
Nuclear Repulsion	3307.11285908	Eh
Electronic Energy	-5468.21904065	Eh
One Electron Energy	-9545.09652724	Eh
Two Electron Energy	4076.87748659	Eh
Potential Energy	-4315.15297372	Eh
Kinetic Energy	2154.04679215	Eh
Virial Ratio	2.00327727
Dispersion correction	-0.030714029	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.03259	8.20474	3.17215
y	26.97849	-26.87111	0.10738
z	-10.35584	8.97461	-1.38123
μ [Debye]			8.79839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10618157	Eh
Final Single Point Energy	-2161.1368956
CPCM Dielectric	-0.04698229	Eh
Nuclear Repulsion	3307.11285908	Eh
Dispersion correction	-0.030714029	Eh

Report data

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