tefuryltrione_CONF344_octanol

Title:	tefuryltrione_CONF344_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376514
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_CONF344_octanol
Cl	0.894411	0.298490	1.438959
S	-3.991876	-1.370750	-0.501089
O	-1.531885	5.081089	1.154395
O	-1.559390	1.666570	-0.135829
O	1.508965	-0.631639	-1.797900
O	4.578661	-2.752771	1.035611
O	2.152512	-3.260070	1.282640
O	-4.477745	-2.629588	-1.059119
O	-4.679595	-0.843410	0.674534
C	-1.005646	3.767499	0.992351
C	0.396018	3.941965	0.412037
C	0.275328	5.262351	-0.340997
C	-0.669148	6.041666	0.558334
C	-1.949548	3.008028	0.063345
C	2.931150	-1.639591	-0.224851
C	4.918973	0.269398	-0.920342
C	3.763098	0.097046	-1.887305
C	5.383359	-1.086264	-0.418520
C	2.626832	-0.717686	-1.321456
C	4.249894	-1.859626	0.154352
C	1.895330	-2.363503	0.474108
C	-1.480710	-0.582584	0.483325
C	-1.998825	0.778444	0.867086
C	0.447872	-2.059154	0.254275
C	-2.245119	-1.577717	-0.139274
C	-0.128964	-0.863713	0.663738
C	-0.353299	-3.035063	-0.310415
C	-1.698533	-2.793302	-0.518508
C	-4.015164	-0.159251	-1.797121
H	-0.974618	3.280426	1.973309
H	1.132369	4.024738	1.214422
H	0.695484	3.106792	-0.220861
H	-0.162015	5.109188	-1.330147
H	1.230264	5.769421	-0.477485
H	-0.112081	6.578434	1.335785
H	-1.271027	6.775429	0.016768
H	-2.975799	3.065382	0.449863
H	-1.949197	3.479195	-0.924165
H	5.745125	0.786458	-1.407825
H	4.611238	0.887760	-0.073756
H	4.107965	-0.419694	-2.791047
H	3.362728	1.058065	-2.214379
H	6.167939	-0.996994	0.334883
H	5.806376	-1.673653	-1.242453
H	-1.614893	1.044801	1.857625
H	-3.086133	0.793860	0.954556
H	0.075105	-3.980397	-0.616041
H	-2.305964	-3.555574	-0.984637
H	-3.464473	-0.544448	-2.653421
H	-3.574265	0.776617	-1.462858
H	-5.058595	0.001924	-2.070844
H	3.739665	-3.211948	1.337388

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	1.731756
S2	O9	1.460525
S2	C25	1.795802
S2	C29	1.774252
S2	O8	1.460185
O3	C13	1.422080
O3	C10	1.424326
O4	C23	1.409861
O4	C14	1.411171
O5	C19	1.218208
O6	H52	1.002909
O6	C20	1.297079
O7	C21	1.234382
C10	H30	1.095665
C10	C14	1.526696
C10	C11	1.527044
C11	C12	1.524810
C11	H32	1.089841
C11	H31	1.092193
C12	H34	1.089794
C12	C13	1.519264
C12	H33	1.092312
C13	H35	1.096756
C13	H36	1.092685
C14	H37	1.098124
C14	H38	1.094155
C15	C20	1.389711
C15	C19	1.464603
C15	C21	1.444131
C16	H39	1.089733
C16	C17	1.516829
C16	H40	1.092603
C16	C18	1.518321
C17	H41	1.096678
C17	H42	1.091252
C17	C19	1.508335
C18	C20	1.486948
C18	H44	1.096738
C18	H43	1.091399
C21	C24	1.495356
C22	C23	1.506026
C22	C26	1.392408
C22	C25	1.400800
C23	H45	1.095225
C23	H46	1.090930
C24	C26	1.389057
C24	C27	1.383166
C25	C28	1.385721
C27	C28	1.382536
C27	H47	1.081940
C28	H48	1.080420
C29	H50	1.087186
C29	H51	1.090711
C29	H49	1.088525

Solvation input


CPCM Dielectric	-0.04939094Eh
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	-2161.10591421	Eh
Nuclear Repulsion	3358.90630061	Eh
Electronic Energy	-5520.01221483	Eh
One Electron Energy	-9648.10327380	Eh
Two Electron Energy	4128.09105897	Eh
Potential Energy	-4315.16660257	Eh
Kinetic Energy	2154.06068836	Eh
Virial Ratio	2.00327067
Dispersion correction	-0.030838150	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.99499	-4.82137	4.17362
y	29.83352	-28.18172	1.65180
z	-10.74478	9.20722	-1.53756
μ [Debye]			12.05993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10591421	Eh
Final Single Point Energy	-2161.13675237
CPCM Dielectric	-0.04939094	Eh
Nuclear Repulsion	3358.90630061	Eh
Dispersion correction	-0.030838150	Eh

Report data

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