tefuryltrione_CONF622_water

Title:	tefuryltrione_CONF622_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376351
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_CONF622_water
Cl	0.650099	0.055361	-1.921692
S	-4.080700	-1.470266	0.434128
O	-1.320052	4.514419	-0.085011
O	-1.485108	1.800526	-0.872472
O	1.428987	0.029781	1.545123
O	4.545676	-2.485133	-0.906860
O	2.147547	-3.132960	-0.985747
O	-4.669794	-1.091278	-0.850303
O	-4.486290	-2.754793	1.003863
C	-0.776903	3.453137	0.698585
C	0.712562	3.354525	0.333216
C	0.985235	4.659716	-0.409359
C	-0.364604	4.940930	-1.043468
C	-1.567249	2.180023	0.483792
C	2.877899	-1.236113	0.191487
C	4.814002	0.829994	0.523686
C	3.678691	0.772415	1.527310
C	5.314206	-0.571465	0.226510
C	2.555210	-0.135947	1.100650
C	4.200492	-1.467140	-0.179003
C	1.866525	-2.124972	-0.327303
C	-1.614223	-0.599095	-0.575378
C	-2.216203	0.646981	-1.200069
C	0.412363	-1.868960	-0.092015
C	-2.297297	-1.497343	0.255585
C	-0.260258	-0.861574	-0.769976
C	-0.290539	-2.706436	0.755001
C	-1.652636	-2.536211	0.911082
C	-4.410973	-0.212330	1.639722
H	-0.894006	3.718686	1.755163
H	1.332498	3.235881	1.221356
H	0.906440	2.500653	-0.316592
H	1.782049	4.573367	-1.147524
H	1.255423	5.458078	0.284429
H	-0.532558	5.998151	-1.256933
H	-0.477665	4.388175	-1.984409
H	-1.167662	1.404905	1.150802
H	-2.614428	2.343272	0.772231
H	4.474184	1.303138	-0.400158
H	5.629962	1.437692	0.912394
H	3.263406	1.761809	1.725050
H	4.050108	0.390322	2.485534
H	5.778809	-1.007729	1.118634
H	6.074881	-0.576443	-0.555651
H	-3.260420	0.773772	-0.915470
H	-2.198105	0.553897	-2.287945
H	0.219186	-3.498287	1.287061
H	-2.197994	-3.215771	1.549632
H	-3.895780	-0.461359	2.565408
H	-5.488373	-0.195960	1.807691
H	-4.081786	0.757837	1.275968
H	3.718210	-3.017601	-1.104905

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	1.730887
S2	O8	1.463020
S2	C25	1.792523
S2	C29	1.773398
S2	O9	1.462570
O3	C13	1.418955
O3	C10	1.426658
O4	C23	1.404452
O4	C14	1.410751
O5	C19	1.222048
O6	C20	1.298167
O6	H52	1.003715
O7	C21	1.236350
C10	C14	1.513804
C10	H30	1.095713
C10	C11	1.536790
C11	C12	1.526202
C11	H32	1.090384
C11	H31	1.089582
C12	H34	1.091662
C12	H33	1.089613
C12	C13	1.517643
C13	H35	1.091555
C13	H36	1.097128
C14	H37	1.097898
C14	H38	1.098377
C15	C19	1.463240
C15	C20	1.392799
C15	C21	1.442945
C16	C17	1.516413
C16	H40	1.089120
C16	H39	1.092167
C16	C18	1.517434
C17	H42	1.096421
C17	H41	1.091084
C17	C19	1.506443
C18	H43	1.096388
C18	C20	1.485609
C18	H44	1.091067
C21	C24	1.495155
C22	C23	1.518329
C22	C26	1.392833
C22	C25	1.401406
C23	H45	1.089707
C23	H46	1.092001
C24	C27	1.383067
C24	C26	1.388120
C25	C28	1.387267
C27	H47	1.081636
C27	C28	1.381538
C28	H48	1.080261
C29	H49	1.088271
C29	H50	1.090538
C29	H51	1.087155

Solvation input


CPCM Dielectric	-0.06426776Eh
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	-2161.10186988	Eh
Nuclear Repulsion	3432.05168796	Eh
Electronic Energy	-5593.15355784	Eh
One Electron Energy	-9794.56556478	Eh
Two Electron Energy	4201.41200694	Eh
Potential Energy	-4315.15181505	Eh
Kinetic Energy	2154.04994518	Eh
Virial Ratio	2.00327380
Dispersion correction	-0.033674964	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.77167	-6.54179	4.22988
y	27.05073	-25.61350	1.43723
z	12.51730	-10.28862	2.22868
μ [Debye]			12.68980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10186988	Eh
Final Single Point Energy	-2161.13554484
CPCM Dielectric	-0.06426776	Eh
Nuclear Repulsion	3432.05168796	Eh
Dispersion correction	-0.033674964	Eh

Report data

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