tefuryltrione_CONF445_octanol

Title:	tefuryltrione_CONF445_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376499
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_CONF445_octanol
Cl	1.117163	0.839957	-0.067240
S	-3.916379	-1.339092	0.485800
O	-1.876374	5.347965	-0.009354
O	-1.853263	1.769584	-0.735621
O	1.777547	-1.655405	2.125970
O	4.590966	-2.155268	-1.594094
O	2.136284	-2.217504	-1.927059
O	-4.439526	-2.701020	0.414450
O	-4.199154	-0.565770	1.692763
C	-1.251096	4.078430	-0.167104
C	-0.125748	4.281161	-1.179680
C	-0.632679	5.462037	-2.000635
C	-1.349446	6.282360	-0.942413
C	-2.320929	3.098516	-0.643870
C	3.082961	-1.829861	0.182897
C	5.330263	-1.979533	1.964940
C	4.097150	-1.215929	2.419049
C	5.591409	-1.736437	0.489488
C	2.879338	-1.582608	1.613213
C	4.369564	-1.922066	-0.338275
C	1.974990	-1.954943	-0.730026
C	-1.318967	-0.298411	0.245436
C	-1.803119	1.103040	0.505233
C	0.553494	-1.764634	-0.299368
C	-2.142787	-1.430128	0.221185
C	0.028272	-0.505795	-0.039005
C	-0.293203	-2.858742	-0.301429
C	-1.640461	-2.695994	-0.037447
C	-4.517208	-0.461367	-0.934924
H	-0.858635	3.760625	0.805076
H	0.804135	4.540548	-0.669419
H	0.066031	3.388516	-1.774970
H	-1.327358	5.129906	-2.775254
H	0.165248	6.020834	-2.489041
H	-0.652039	6.963443	-0.440000
H	-2.167568	6.884028	-1.344630
H	-3.194947	3.158299	0.018977
H	-2.656739	3.376818	-1.647245
H	6.199255	-1.670043	2.545709
H	5.193100	-3.048694	2.145241
H	4.259943	-0.139468	2.285380
H	3.888144	-1.380336	3.476010
H	6.383735	-2.382299	0.106464
H	5.927634	-0.704322	0.329084
H	-1.116732	1.584247	1.210814
H	-2.780062	1.112833	0.991736
H	0.096004	-3.846665	-0.510204
H	-2.288077	-3.560924	-0.050851
H	-5.600518	-0.393549	-0.832258
H	-4.267402	-1.022450	-1.833607
H	-4.091176	0.537379	-0.989515
H	3.701342	-2.246124	-2.052176

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	1.731337
S2	C25	1.795533
S2	O9	1.461078
S2	O8	1.460692
S2	C29	1.774783
O3	C10	1.423930
O3	C13	1.421741
O4	C14	1.411804
O4	C23	1.409437
O5	C19	1.217441
O6	H52	1.004751
O6	C20	1.296335
O7	C21	1.236059
C10	C14	1.527115
C10	H30	1.095518
C10	C11	1.527357
C11	H32	1.089938
C11	H31	1.091939
C11	C12	1.524931
C12	C13	1.518723
C12	H33	1.092211
C12	H34	1.089716
C13	H36	1.092294
C13	H35	1.096663
C14	H37	1.098566
C14	H38	1.094067
C15	C21	1.441067
C15	C20	1.391211
C15	C19	1.465742
C16	H39	1.090057
C16	C18	1.517976
C16	H40	1.092899
C16	C17	1.519827
C17	H42	1.089899
C17	H41	1.096876
C17	C19	1.505620
C18	H43	1.091616
C18	C20	1.487466
C18	H44	1.097287
C21	C24	1.497443
C22	C25	1.400018
C22	C23	1.505311
C22	C26	1.392468
C23	H45	1.095688
C23	H46	1.091420
C24	C27	1.383464
C24	C26	1.388641
C25	C28	1.386232
C27	H47	1.082156
C27	C28	1.382490
C28	H48	1.080597
C29	H51	1.087188
C29	H49	1.090275
C29	H50	1.088507

Solvation input


CPCM Dielectric	-0.04926342Eh
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	-2161.10612621	Eh
Nuclear Repulsion	3311.70054705	Eh
Electronic Energy	-5472.80667326	Eh
One Electron Energy	-9553.71704479	Eh
Two Electron Energy	4080.91037153	Eh
Potential Energy	-4315.16055426	Eh
Kinetic Energy	2154.05442805	Eh
Virial Ratio	2.00327369
Dispersion correction	-0.030043566	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.61229	-0.94797	3.66432
y	23.18676	-22.20050	0.98627
z	-3.63713	2.13341	-1.50372
μ [Debye]			10.37512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10612621	Eh
Final Single Point Energy	-2161.13616978
CPCM Dielectric	-0.04926342	Eh
Nuclear Repulsion	3311.70054705	Eh
Dispersion correction	-0.030043566	Eh

Report data

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