tefuryltrione_CONF245_octanol

Title:	tefuryltrione_CONF245_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376533
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_CONF245_octanol
Cl	2.092100	0.636133	-0.193273
S	-3.370473	-0.355195	-0.153199
O	-3.369145	3.941634	1.199584
O	-1.337704	2.314415	0.047051
O	1.898930	-2.282521	-1.871478
O	4.866307	-2.841204	1.719180
O	2.516734	-2.213339	2.194931
O	-3.552047	0.536126	-1.294509
O	-4.113126	-1.614349	-0.159507
C	-2.241673	4.479827	0.525230
C	-2.702372	5.808383	-0.108576
C	-4.173732	5.922006	0.299191
C	-4.535936	4.478931	0.604754
C	-1.725111	3.535571	-0.540008
C	3.312992	-2.427000	-0.000607
C	5.265780	-3.448468	-1.845094
C	4.215894	-2.481290	-2.364927
C	5.723591	-3.037200	-0.458201
C	3.031673	-2.393651	-1.440016
C	4.582132	-2.765326	0.455986
C	2.307081	-2.104771	0.982282
C	-0.572125	0.088155	-0.247029
C	-0.775919	1.433207	-0.893607
C	0.939656	-1.634772	0.598094
C	-1.633726	-0.775994	0.066575
C	0.705310	-0.372274	0.063528
C	-0.133663	-2.452347	0.892526
C	-1.421100	-2.024714	0.627081
C	-3.769750	0.505174	1.347198
H	-1.460625	4.635789	1.275153
H	-2.108307	6.650828	0.242263
H	-2.600983	5.775731	-1.195843
H	-4.798606	6.354360	-0.481438
H	-4.284429	6.536756	1.193890
H	-5.362960	4.370742	1.308152
H	-4.802847	3.937318	-0.311843
H	-2.493547	3.368599	-1.308489
H	-0.871684	4.012975	-1.041531
H	4.855494	-4.460179	-1.814723
H	6.120723	-3.473947	-2.519737
H	3.870183	-2.757998	-3.360942
H	4.645480	-1.474891	-2.438889
H	6.310648	-2.112453	-0.513893
H	6.372849	-3.788566	-0.005775
H	-1.416659	1.318250	-1.770378
H	0.174913	1.823111	-1.264445
H	0.028857	-3.431127	1.323665
H	-2.248747	-2.677053	0.865565
H	-3.672688	-0.182912	2.185011
H	-4.801261	0.849110	1.265463
H	-3.104500	1.351913	1.474495
H	4.032776	-2.621197	2.235267

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	1.733787
S2	C25	1.800462
S2	O8	1.459456
S2	O9	1.461863
S2	C29	1.775063
O3	C10	1.419718
O3	C13	1.415596
O4	C14	1.409235
O4	C23	1.406047
O5	C19	1.217217
O6	H52	1.004750
O6	C20	1.296986
O7	C21	1.235419
C10	C14	1.514327
C10	H30	1.093958
C10	C11	1.542405
C11	H31	1.088905
C11	H32	1.092472
C11	C12	1.531040
C12	H33	1.089394
C12	H34	1.091173
C12	C13	1.518890
C13	H35	1.091074
C13	H36	1.097605
C14	H38	1.098989
C14	H37	1.099517
C15	C21	1.442830
C15	C19	1.467021
C15	C20	1.390560
C16	C18	1.517302
C16	H40	1.089367
C16	H39	1.092161
C16	C17	1.519184
C17	H41	1.090013
C17	C19	1.505165
C17	H42	1.096747
C18	H44	1.091227
C18	C20	1.487475
C18	H43	1.096765
C21	C24	1.496112
C22	C26	1.392940
C22	C23	1.506240
C22	C25	1.404314
C23	H46	1.092533
C23	H45	1.092012
C24	C26	1.390892
C24	C27	1.380990
C25	C28	1.385164
C27	H47	1.081806
C27	C28	1.382326
C28	H48	1.080472
C29	H51	1.084310
C29	H50	1.090407
C29	H49	1.088492

Solvation input


CPCM Dielectric	-0.04693590Eh
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	-2161.10777029	Eh
Nuclear Repulsion	3297.06322935	Eh
Electronic Energy	-5458.17099963	Eh
One Electron Energy	-9525.66407226	Eh
Two Electron Energy	4067.49307263	Eh
Potential Energy	-4315.18540006	Eh
Kinetic Energy	2154.07762977	Eh
Virial Ratio	2.00326364
Dispersion correction	-0.030122080	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.25272	12.39311	3.14039
y	21.42449	-20.59599	0.82849
z	-3.88091	3.97317	0.09226
μ [Debye]			8.25869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10777029	Eh
Final Single Point Energy	-2161.13789237
CPCM Dielectric	-0.0469359	Eh
Nuclear Repulsion	3297.06322935	Eh
Dispersion correction	-0.030122080	Eh

Report data

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