tefuryltrione_CONF203_water

Title:	tefuryltrione_CONF203_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376422
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_CONF203_water
Cl	0.797456	0.146645	1.534085
S	-4.105503	-1.469685	-0.376563
O	-0.657705	4.814093	1.261790
O	-1.749226	1.592125	-0.067042
O	1.411947	-0.232609	-1.773790
O	4.556478	-2.632148	0.734130
O	2.156601	-3.340132	0.794106
O	-4.570398	-2.685521	-1.043132
O	-4.672406	-1.165268	0.937164
C	-0.508087	3.433528	0.936560
C	0.691126	3.348576	-0.006027
C	0.684485	4.720575	-0.669090
C	0.222307	5.608991	0.471527
C	-1.808993	2.957858	0.295306
C	2.855398	-1.408781	-0.343257
C	4.692042	0.745889	-0.531387
C	3.577836	0.707063	-1.558481
C	5.257171	-0.648954	-0.330563
C	2.511166	-0.310518	-1.246272
C	4.179094	-1.605746	0.031911
C	1.856776	-2.311162	0.179539
C	-1.567772	-0.651202	0.487807
C	-2.096880	0.679928	0.955980
C	0.396179	-2.026546	0.027693
C	-2.323959	-1.595938	-0.216655
C	-0.206270	-0.917294	0.609148
C	-0.389808	-2.937200	-0.654751
C	-1.751107	-2.727378	-0.774883
C	-4.389983	-0.111764	-1.480894
H	-0.329374	2.878542	1.862731
H	1.611655	3.204987	0.563112
H	0.616461	2.524449	-0.714962
H	-0.023183	4.750099	-1.500216
H	1.660253	5.014989	-1.053267
H	1.074481	5.936220	1.077841
H	-0.308295	6.501852	0.134505
H	-2.656068	3.152705	0.963901
H	-1.989780	3.514963	-0.628325
H	5.481512	1.421765	-0.856840
H	4.313648	1.129014	0.418994
H	3.987973	0.447782	-2.541245
H	3.096376	1.680367	-1.669790
H	6.025181	-0.671004	0.443697
H	5.728955	-1.005927	-1.253189
H	-1.650519	0.942321	1.918640
H	-3.174723	0.669094	1.119695
H	0.058832	-3.811304	-1.106496
H	-2.348463	-3.449335	-1.311439
H	-4.026710	0.820330	-1.057842
H	-5.467463	-0.047860	-1.634825
H	-3.894795	-0.313633	-2.428458
H	3.752540	-3.200403	0.908702

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	1.730590
S2	O9	1.462849
S2	C25	1.793156
S2	C29	1.773253
S2	O8	1.462429
O3	C13	1.425061
O3	C10	1.426226
O4	C14	1.414247
O4	C23	1.414051
O5	C19	1.221731
O6	C20	1.299627
O6	H52	0.999853
O7	C21	1.235462
C10	H30	1.094413
C10	C14	1.526376
C10	C11	1.527678
C11	C12	1.523837
C11	H31	1.091747
C11	H32	1.089655
C12	C13	1.517860
C12	H34	1.089217
C12	H33	1.091987
C13	H35	1.095854
C13	H36	1.091935
C14	H38	1.093684
C14	H37	1.096595
C15	C20	1.389862
C15	C19	1.462913
C15	C21	1.443902
C16	H40	1.092333
C16	C17	1.515877
C16	H39	1.089032
C16	C18	1.518318
C17	H41	1.096022
C17	H42	1.091565
C17	C19	1.506894
C18	C20	1.486300
C18	H44	1.096015
C18	H43	1.090781
C21	C24	1.495796
C22	C26	1.392557
C22	C25	1.400218
C22	C23	1.507000
C23	H46	1.090259
C23	H45	1.093070
C24	C26	1.389775
C24	C27	1.383039
C25	C28	1.385617
C27	C28	1.382603
C27	H47	1.081392
C28	H48	1.079791
C29	H51	1.088044
C29	H50	1.090294
C29	H49	1.086158

Solvation input


CPCM Dielectric	-0.06134053Eh
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	-2161.10050440	Eh
Nuclear Repulsion	3407.77326538	Eh
Electronic Energy	-5568.87376978	Eh
One Electron Energy	-9745.88709022	Eh
Two Electron Energy	4177.01332044	Eh
Potential Energy	-4315.16212500	Eh
Kinetic Energy	2154.06162060	Eh
Virial Ratio	2.00326773
Dispersion correction	-0.032699493	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.06969	-6.00474	4.06495
y	30.28792	-28.14669	2.14123
z	-9.93595	8.46468	-1.47128
μ [Debye]			12.26225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.1005044	Eh
Final Single Point Energy	-2161.13320389
CPCM Dielectric	-0.06134053	Eh
Nuclear Repulsion	3407.77326538	Eh
Dispersion correction	-0.032699493	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License