tefuryltrione_CONF562_octanol

Title:	tefuryltrione_CONF562_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376473
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_CONF562_octanol
Cl	1.185150	0.836218	-0.357102
S	-3.859231	-1.378520	-0.305000
O	-2.206514	5.529213	-0.029951
O	-1.767496	1.951199	-0.056594
O	1.710015	-2.155849	-1.792355
O	4.677996	-1.784873	1.824155
O	2.239126	-1.648456	2.249786
O	-4.088630	-1.068553	-1.714172
O	-4.405521	-2.629956	0.213203
C	-1.956464	4.235598	0.509084
C	-0.609133	4.315459	1.232922
C	-0.455531	5.810190	1.490490
C	-1.118356	6.393953	0.257196
C	-1.980840	3.224760	-0.620845
C	3.099248	-1.857697	0.077981
C	5.268533	-1.467036	-1.731731
C	4.032018	-2.162979	-2.268416
C	5.586392	-1.972582	-0.336674
C	2.840288	-2.049829	-1.351046
C	4.405057	-1.865329	0.559501
C	2.030179	-1.692311	1.032716
C	-1.258913	-0.325953	-0.339809
C	-1.723154	0.932346	-1.023149
C	0.598020	-1.586461	0.613377
C	-2.095456	-1.388308	0.022369
C	0.085269	-0.450692	0.000815
C	-0.262319	-2.615920	0.950780
C	-1.609887	-2.520831	0.656070
C	-4.494718	-0.066374	0.707854
H	-2.758800	3.995634	1.218510
H	-0.591429	3.717503	2.143222
H	0.198519	3.958067	0.588197
H	0.583049	6.123233	1.597068
H	-0.991441	6.108699	2.394392
H	-1.504074	7.404740	0.405508
H	-0.414225	6.425108	-0.584279
H	-2.942949	3.261656	-1.150522
H	-1.194498	3.464430	-1.351688
H	6.117561	-1.645176	-2.391155
H	5.108201	-0.386624	-1.703311
H	4.235350	-3.232791	-2.398614
H	3.747001	-1.779543	-3.249228
H	6.423421	-1.435298	0.112464
H	5.877255	-3.029516	-0.372771
H	-2.692734	0.803636	-1.508266
H	-1.020231	1.179003	-1.829008
H	0.117990	-3.503213	1.439416
H	-2.268912	-3.331484	0.930967
H	-5.573358	-0.035851	0.548503
H	-4.058712	0.892094	0.437917
H	-4.283480	-0.289745	1.751844
H	3.808203	-1.736755	2.325190

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	1.730312
S2	O9	1.460500
S2	C25	1.793925
S2	O8	1.460982
S2	C29	1.775231
O3	C13	1.419266
O3	C10	1.423560
O4	C14	1.409203
O4	C23	1.405082
O5	C19	1.217995
O6	H52	1.004933
O6	C20	1.296271
O7	C21	1.235654
C10	H30	1.097548
C10	C11	1.531542
C10	C14	1.516287
C11	C12	1.524518
C11	H31	1.089271
C11	H32	1.093481
C12	H33	1.089956
C12	H34	1.092404
C12	C13	1.516948
C13	H35	1.092001
C13	H36	1.097657
C14	H37	1.098896
C14	H38	1.099958
C15	C20	1.391782
C15	C19	1.464955
C15	C21	1.442837
C16	H40	1.092613
C16	H39	1.089689
C16	C18	1.517496
C16	C17	1.517016
C17	H41	1.096719
C17	C19	1.508175
C17	H42	1.090986
C18	C20	1.486669
C18	H44	1.096820
C18	H43	1.091337
C21	C24	1.496038
C22	C25	1.399848
C22	C23	1.505254
C22	C26	1.392268
C23	H46	1.097428
C23	H45	1.091783
C24	C26	1.388567
C24	C27	1.383405
C25	C28	1.385627
C27	H47	1.081984
C27	C28	1.382691
C28	H48	1.080297
C29	H50	1.087027
C29	H49	1.090774
C29	H51	1.088316

Solvation input


CPCM Dielectric	-0.04885564Eh
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	-2161.10839513	Eh
Nuclear Repulsion	3300.83201542	Eh
Electronic Energy	-5461.94041055	Eh
One Electron Energy	-9532.05805034	Eh
Two Electron Energy	4070.11763979	Eh
Potential Energy	-4315.17443773	Eh
Kinetic Energy	2154.06604260	Eh
Virial Ratio	2.00326933
Dispersion correction	-0.029406307	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.59376	-0.79090	3.80286
y	23.31046	-22.31298	0.99748
z	0.20020	0.68886	0.88907
μ [Debye]			10.24541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10839513	Eh
Final Single Point Energy	-2161.13780144
CPCM Dielectric	-0.04885564	Eh
Nuclear Repulsion	3300.83201542	Eh
Dispersion correction	-0.029406307	Eh

Report data

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