tefuryltrione_CONF517_octanol

Title:	tefuryltrione_CONF517_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376483
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_CONF517_octanol
Cl	1.384077	-0.148875	-1.751662
S	-3.706818	-0.770092	0.384650
O	-2.922314	5.172340	-0.455788
O	-1.762006	1.756716	-0.459297
O	1.912073	-0.439974	1.607404
O	4.596739	-3.541661	-0.664291
O	2.122972	-3.700176	-0.870825
O	-4.245462	-0.034552	-0.754282
O	-4.400899	-1.993259	0.783869
C	-2.341039	3.996641	0.094812
C	-0.989179	4.421709	0.666028
C	-0.624127	5.611806	-0.214084
C	-1.985744	6.243243	-0.446286
C	-2.230776	2.963275	-1.017156
C	3.153045	-1.967751	0.328028
C	5.432646	-0.310521	0.729967
C	4.259515	-0.113312	1.671328
C	5.664167	-1.791236	0.488840
C	3.003345	-0.811104	1.213329
C	4.418410	-2.461513	0.030957
C	2.012334	-2.642870	-0.243227
C	-1.107472	-0.488882	-0.707490
C	-1.524052	0.766279	-1.428501
C	0.624030	-2.102007	-0.102990
C	-1.986993	-1.221292	0.105113
C	0.198954	-0.966482	-0.784161
C	-0.282573	-2.812812	0.659196
C	-1.586634	-2.367997	0.771910
C	-3.639204	0.299329	1.799729
H	-3.003231	3.607008	0.876863
H	-1.100363	4.737276	1.705839
H	-0.250822	3.620026	0.644920
H	-0.177776	5.281795	-1.154737
H	0.076017	6.298827	0.260726
H	-2.229802	6.946776	0.358770
H	-2.054063	6.785496	-1.392191
H	-3.211971	2.816571	-1.488855
H	-1.545004	3.322284	-1.798513
H	5.238362	0.189253	-0.222049
H	6.332014	0.140816	1.148125
H	4.030260	0.943488	1.816241
H	4.505989	-0.516847	2.660821
H	5.985387	-2.283602	1.414725
H	6.451416	-1.967507	-0.246224
H	-2.410033	0.572951	-2.037306
H	-0.742239	1.088584	-2.120102
H	0.028114	-3.706928	1.183412
H	-2.279875	-2.927916	1.383070
H	-4.664361	0.586207	2.038025
H	-3.048896	1.180920	1.567447
H	-3.203192	-0.239290	2.638913
H	3.693548	-3.910504	-0.899238

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	1.734663
S2	C29	1.775016
S2	O9	1.461938
S2	O8	1.458877
S2	C25	1.799867
O3	C13	1.422704
O3	C10	1.422431
O4	C14	1.409516
O4	C23	1.406038
O5	C19	1.218157
O6	C20	1.296877
O6	H52	1.003494
O7	C21	1.234510
C10	H30	1.096319
C10	C11	1.527906
C10	C14	1.521997
C11	C12	1.524530
C11	H31	1.092315
C11	H32	1.090097
C12	H33	1.092229
C12	H34	1.089791
C12	C13	1.518760
C13	H35	1.096649
C13	H36	1.092448
C14	H37	1.098529
C14	H38	1.099859
C15	C20	1.390396
C15	C21	1.443378
C15	C19	1.464240
C16	H40	1.089690
C16	H39	1.092637
C16	C17	1.517000
C16	C18	1.517979
C17	H41	1.091047
C17	H42	1.096671
C17	C19	1.508191
C18	C20	1.486889
C18	H43	1.096754
C18	H44	1.091399
C21	C24	1.496525
C22	C23	1.506262
C22	C25	1.403676
C22	C26	1.393101
C23	H46	1.092439
C23	H45	1.092237
C24	C26	1.390719
C24	C27	1.381340
C25	C28	1.385582
C27	H47	1.082022
C27	C28	1.382440
C28	H48	1.080560
C29	H50	1.086104
C29	H51	1.088323
C29	H49	1.090885

Solvation input


CPCM Dielectric	-0.04786331Eh
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	-2161.10664874	Eh
Nuclear Repulsion	3318.31948553	Eh
Electronic Energy	-5479.42613427	Eh
One Electron Energy	-9567.33765883	Eh
Two Electron Energy	4087.91152455	Eh
Potential Energy	-4315.16341450	Eh
Kinetic Energy	2154.05676575	Eh
Virial Ratio	2.00327284
Dispersion correction	-0.029903712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.78686	-0.16595	4.62091
y	30.30443	-29.25252	1.05191
z	10.65327	-9.16532	1.48795
μ [Debye]			12.62567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10664874	Eh
Final Single Point Energy	-2161.13655246
CPCM Dielectric	-0.04786331	Eh
Nuclear Repulsion	3318.31948553	Eh
Dispersion correction	-0.029903712	Eh

Report data

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