tefuryltrione_CONF62_octanol

Title:	tefuryltrione_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376462
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_CONF62_octanol
Cl	0.908636	0.094779	-1.898060
S	-4.062377	-1.178777	0.240573
O	-0.335387	3.428679	-1.319337
O	-2.597972	1.628830	-0.520208
O	1.298569	0.105287	1.588835
O	4.639282	-2.449460	-0.480496
O	2.258643	-3.160894	-0.702262
O	-4.669982	-0.516683	-0.907750
O	-4.556835	-2.509594	0.591910
C	-1.112559	3.557949	-0.133339
C	-0.189708	4.179417	0.925992
C	0.969092	4.728719	0.102191
C	1.020602	3.727745	-1.036259
C	-1.657508	2.228545	0.352534
C	2.862193	-1.168774	0.383514
C	4.711256	0.972206	0.703355
C	3.511045	0.953041	1.630251
C	5.269507	-0.431396	0.552497
C	2.448529	-0.030178	1.206486
C	4.211637	-1.390414	0.134788
C	1.907640	-2.105787	-0.167891
C	-1.504312	-0.504424	-0.786714
C	-2.067946	0.727879	-1.464746
C	0.437875	-1.829837	-0.116811
C	-2.280824	-1.344009	0.027119
C	-0.146331	-0.808888	-0.858592
C	-0.365556	-2.647107	0.653898
C	-1.726775	-2.411943	0.716662
C	-4.253150	-0.157447	1.678840
H	-1.953711	4.223372	-0.360256
H	-0.698953	4.937414	1.519968
H	0.171678	3.410054	1.615692
H	1.904404	4.781234	0.659530
H	0.742685	5.728411	-0.275189
H	1.488429	4.114869	-1.943682
H	1.572119	2.827902	-0.734581
H	-0.831125	1.547558	0.588788
H	-2.182610	2.414084	1.294703
H	4.423132	1.361329	-0.276338
H	5.481190	1.636622	1.094731
H	3.049560	1.938230	1.718242
H	3.826764	0.666919	2.640792
H	5.681291	-0.782678	1.506154
H	6.085994	-0.469758	-0.170864
H	-2.878608	0.453703	-2.136364
H	-1.301744	1.197998	-2.077751
H	0.066760	-3.461315	1.220333
H	-2.340903	-3.066702	1.318189
H	-5.320520	-0.126018	1.902703
H	-3.889646	0.845508	1.481460
H	-3.717342	-0.601711	2.515470
H	3.847356	-3.025094	-0.694159

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	1.734953
S2	C25	1.801887
S2	O8	1.458149
S2	O9	1.462532
S2	C29	1.774295
O3	C10	1.423832
O3	C13	1.417138
O4	C14	1.416266
O4	C23	1.408827
O5	C19	1.219405
O6	H52	1.002074
O6	C20	1.297318
O7	C21	1.233696
C10	C14	1.516693
C10	H30	1.096274
C10	C11	1.536248
C11	H32	1.094626
C11	H31	1.089356
C11	C12	1.524204
C12	H33	1.090043
C12	H34	1.092273
C12	C13	1.516796
C13	H35	1.091853
C13	H36	1.097678
C14	H37	1.096571
C14	H38	1.094458
C15	C20	1.389960
C15	C19	1.464514
C15	C21	1.446794
C16	H40	1.089689
C16	C17	1.516578
C16	H39	1.092809
C16	C18	1.518058
C17	H42	1.096694
C17	H41	1.091471
C17	C19	1.508389
C18	C20	1.487711
C18	H43	1.096552
C18	H44	1.091501
C21	C24	1.496318
C22	C25	1.403637
C22	C26	1.393548
C22	C23	1.515250
C23	H45	1.087849
C23	H46	1.088050
C24	C27	1.381095
C24	C26	1.390637
C25	C28	1.386695
C27	C28	1.382808
C27	H47	1.081980
C28	H48	1.080600
C29	H49	1.091046
C29	H51	1.088306
C29	H50	1.084902

Solvation input


CPCM Dielectric	-0.04945867Eh
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	-2161.10333675	Eh
Nuclear Repulsion	3462.19367694	Eh
Electronic Energy	-5623.29701369	Eh
One Electron Energy	-9854.85415969	Eh
Two Electron Energy	4231.55714600	Eh
Potential Energy	-4315.14885819	Eh
Kinetic Energy	2154.04552144	Eh
Virial Ratio	2.00327654
Dispersion correction	-0.034435458	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.40566	-6.81848	4.58718
y	27.79413	-25.82319	1.97094
z	15.11662	-12.43623	2.68040
μ [Debye]			14.40357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10333675	Eh
Final Single Point Energy	-2161.13777221
CPCM Dielectric	-0.04945867	Eh
Nuclear Repulsion	3462.19367694	Eh
Dispersion correction	-0.034435458	Eh

Report data

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