tefuryltrione_CONF330_octanol

Title:	tefuryltrione_CONF330_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376516
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_CONF330_octanol
Cl	0.792751	0.198276	-1.554461
S	-4.124410	-1.501917	0.239899
O	-0.838463	5.131095	-0.491396
O	-1.715249	1.636889	-0.309249
O	1.364971	-0.208828	1.764964
O	4.563532	-2.618080	-0.664184
O	2.166728	-3.269240	-0.836330
O	-4.685020	-1.219935	-1.079235
O	-4.580317	-2.704113	0.931645
C	-1.031363	3.868265	0.133218
C	0.324100	3.489598	0.723804
C	1.292652	4.141075	-0.256075
C	0.551386	5.420354	-0.613723
C	-1.540111	2.892915	-0.921077
C	2.852706	-1.389488	0.387527
C	4.748532	0.693425	0.782812
C	3.582236	0.631667	1.750654
C	5.275685	-0.703840	0.506980
C	2.492829	-0.317052	1.316068
C	4.185072	-1.610011	0.059002
C	1.858699	-2.262021	-0.192003
C	-1.585865	-0.669141	-0.604703
C	-2.125896	0.613559	-1.184630
C	0.394674	-1.986308	-0.058559
C	-2.340090	-1.610451	0.102498
C	-0.212933	-0.896503	-0.666809
C	-0.391529	-2.902095	0.619319
C	-1.757725	-2.714077	0.706924
C	-4.411688	-0.119319	1.318703
H	-1.793084	3.975291	0.913214
H	0.433277	3.932391	1.717198
H	0.461234	2.414295	0.829570
H	1.440048	3.510375	-1.135026
H	2.273210	4.339249	0.176199
H	0.819305	6.229922	0.074124
H	0.759901	5.765998	-1.628605
H	-2.484881	3.265442	-1.340568
H	-0.823892	2.821604	-1.751417
H	4.433494	1.157468	-0.154664
H	5.545254	1.314019	1.191711
H	3.135029	1.615488	1.905385
H	3.929505	0.291318	2.733421
H	5.716746	-1.133647	1.414389
H	6.063042	-0.699218	-0.249276
H	-3.210341	0.603568	-1.300801
H	-1.720727	0.755801	-2.193344
H	0.062824	-3.761392	1.094506
H	-2.356707	-3.431859	1.248153
H	-4.008464	0.798528	0.897779
H	-3.950644	-0.320223	2.284014
H	-5.491738	-0.024149	1.438480
H	3.748803	-3.158688	-0.889622

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	1.731435
S2	O8	1.460792
S2	C25	1.792891
S2	O9	1.460013
S2	C29	1.777055
O3	C10	1.422003
O3	C13	1.424891
O4	C14	1.408051
O4	C23	1.407880
O5	C19	1.218722
O6	C20	1.297086
O6	H52	1.003425
O7	C21	1.234718
C10	C11	1.526257
C10	H30	1.095476
C10	C14	1.523703
C11	H31	1.093077
C11	H32	1.089160
C11	C12	1.524034
C12	H34	1.089783
C12	H33	1.091816
C12	C13	1.521165
C13	H36	1.092215
C13	H35	1.095589
C14	H38	1.098872
C14	H37	1.098790
C15	C20	1.389877
C15	C19	1.463495
C15	C21	1.444029
C16	C17	1.516832
C16	H40	1.089542
C16	H39	1.092450
C16	C18	1.518658
C17	H42	1.096478
C17	H41	1.091714
C17	C19	1.508556
C18	C20	1.487033
C18	H43	1.096659
C18	H44	1.091731
C21	C24	1.495725
C22	C26	1.393016
C22	C25	1.398232
C22	C23	1.507736
C23	H46	1.096311
C23	H45	1.090695
C24	C27	1.384305
C24	C26	1.388103
C25	C28	1.386532
C27	C28	1.381853
C27	H47	1.081957
C28	H48	1.080240
C29	H51	1.090831
C29	H50	1.088462
C29	H49	1.087295

Solvation input


CPCM Dielectric	-0.04838644Eh
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	-2161.10589165	Eh
Nuclear Repulsion	3400.06859788	Eh
Electronic Energy	-5561.17448953	Eh
One Electron Energy	-9730.19250008	Eh
Two Electron Energy	4169.01801055	Eh
Potential Energy	-4315.16350478	Eh
Kinetic Energy	2154.05761313	Eh
Virial Ratio	2.00327209
Dispersion correction	-0.032216211	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.38737	-7.32292	4.06445
y	28.47551	-26.83745	1.63806
z	9.08077	-7.89606	1.18471
μ [Debye]			11.53833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10589165	Eh
Final Single Point Energy	-2161.13810786
CPCM Dielectric	-0.04838644	Eh
Nuclear Repulsion	3400.06859788	Eh
Dispersion correction	-0.032216211	Eh

Report data

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