tefuryltrione_CONF90_water

Title:	tefuryltrione_CONF90_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376330
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_CONF90_water
Cl	1.202505	-0.409874	-2.191415
S	-3.636260	-0.377056	0.558065
O	-1.424419	3.751910	1.155116
O	-1.747860	1.911515	-1.038447
O	1.905385	-0.012014	1.210968
O	4.543566	-3.436938	-0.625153
O	2.064779	-3.635206	-0.744981
O	-4.283397	0.244426	-0.594595
O	-4.338167	-1.492899	1.195281
C	-0.732320	3.864653	-0.087302
C	-1.569469	4.810652	-0.959130
C	-2.943690	4.782793	-0.298528
C	-2.571127	4.591422	1.159557
C	-0.509456	2.490489	-0.679552
C	3.114329	-1.745929	0.178424
C	5.438987	-0.496082	1.325973
C	4.238641	0.371721	0.990419
C	5.636731	-1.557568	0.260716
C	2.983232	-0.439238	0.828175
C	4.377965	-2.276784	-0.065690
C	1.965457	-2.505886	-0.252010
C	-1.179189	-0.433228	-0.863902
C	-1.627375	0.706849	-1.753985
C	0.580387	-1.956659	-0.118878
C	-1.983883	-0.967087	0.154879
C	0.100115	-0.973987	-0.975980
C	-0.258219	-2.485333	0.841911
C	-1.541474	-1.990065	0.979814
C	-3.337858	0.858845	1.789154
H	0.263898	4.285908	0.090892
H	-1.153602	5.818390	-0.915013
H	-1.584768	4.511686	-2.006832
H	-3.542318	3.945832	-0.660449
H	-3.512522	5.697590	-0.460132
H	-2.336843	5.554329	1.629805
H	-3.352285	4.110321	1.751526
H	0.137396	2.598495	-1.559473
H	0.029063	1.862162	0.042616
H	6.335333	0.117595	1.400808
H	5.294300	-0.970376	2.298572
H	4.411513	0.888038	0.038664
H	4.072171	1.138351	1.746771
H	6.397366	-2.284288	0.550579
H	5.985588	-1.097619	-0.671679
H	-2.597654	0.484967	-2.188299
H	-0.934138	0.822855	-2.589373
H	0.091476	-3.266507	1.503348
H	-2.178142	-2.405549	1.747194
H	-2.824559	0.408532	2.636553
H	-4.309127	1.242281	2.104711
H	-2.736981	1.659064	1.366381
H	3.638194	-3.820277	-0.818653

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	1.735157
S2	C29	1.769767
S2	O9	1.464180
S2	O8	1.460702
S2	C25	1.800290
O3	C10	1.426644
O3	C13	1.421175
O4	C14	1.413386
O4	C23	1.406318
O5	C19	1.220985
O6	C20	1.298607
O6	H52	1.002043
O7	C21	1.236224
C10	C14	1.512863
C10	C11	1.534867
C10	H30	1.096202
C11	C12	1.525010
C11	H32	1.089630
C11	H31	1.091067
C12	C13	1.517049
C12	H33	1.090801
C12	H34	1.089284
C13	H35	1.096910
C13	H36	1.091830
C14	H37	1.097426
C14	H38	1.098328
C15	C20	1.392183
C15	C21	1.443161
C15	C19	1.465198
C16	C17	1.518720
C16	H40	1.091713
C16	H39	1.088869
C16	C18	1.516782
C17	H42	1.089726
C17	H41	1.096497
C17	C19	1.503339
C18	C20	1.486036
C18	H43	1.091196
C18	H44	1.096638
C21	C24	1.495926
C22	C23	1.514230
C22	C25	1.403728
C22	C26	1.393413
C23	H46	1.091745
C23	H45	1.085957
C24	C26	1.389579
C24	C27	1.380533
C25	C28	1.386624
C27	H47	1.081674
C27	C28	1.382408
C28	H48	1.080206
C29	H51	1.086343
C29	H49	1.088275
C29	H50	1.090854

Solvation input


CPCM Dielectric	-0.05852007Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2161.10300971	Eh
Nuclear Repulsion	3404.95932435	Eh
Electronic Energy	-5566.06233406	Eh
One Electron Energy	-9741.23223477	Eh
Two Electron Energy	4175.16990070	Eh
Potential Energy	-4315.15701350	Eh
Kinetic Energy	2154.05400378	Eh
Virial Ratio	2.00327244
Dispersion correction	-0.032885281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.62120	1.13633	4.75754
y	29.05935	-27.55699	1.50236
z	10.19254	-9.66670	0.52584
μ [Debye]			12.75156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10300971	Eh
Final Single Point Energy	-2161.135895
CPCM Dielectric	-0.05852007	Eh
Nuclear Repulsion	3404.95932435	Eh
Dispersion correction	-0.032885281	Eh

Report data

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