tefuryltrione_CONF400_water

Title:	tefuryltrione_CONF400_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376391
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_CONF400_water
Cl	0.578641	-0.378060	2.073138
S	-4.067931	-1.321855	-0.740688
O	-0.986683	4.247039	-0.663248
O	-1.653930	1.480921	1.564403
O	1.468420	0.483667	-1.254454
O	4.533590	-2.556755	0.586785
O	2.146139	-3.220661	0.407829
O	-4.403794	-2.348084	-1.727353
O	-4.722855	-1.401381	0.565359
C	-0.963066	3.518655	0.562042
C	0.515609	3.348569	0.945538
C	1.236881	4.311608	0.006004
C	0.326512	4.279312	-1.204545
C	-1.698608	2.205484	0.353709
C	2.883826	-1.081156	-0.216918
C	5.010886	0.719855	-0.927299
C	3.626605	1.292888	-0.672346
C	5.307218	-0.404761	0.046666
C	2.559168	0.238752	-0.761397
C	4.196478	-1.388249	0.132264
C	1.871347	-2.081065	0.014430
C	-1.652293	-0.736081	0.570241
C	-2.316163	0.242368	1.523419
C	0.419376	-1.783922	-0.186403
C	-2.291654	-1.378952	-0.498410
C	-0.291494	-1.000011	0.712564
C	-0.245451	-2.381175	-1.241332
C	-1.605043	-2.189717	-1.390807
C	-4.403062	0.253201	-1.479822
H	-1.495088	4.111927	1.313498
H	0.692719	3.564997	1.998045
H	0.848549	2.325872	0.762625
H	2.254735	3.998932	-0.225548
H	1.279021	5.318278	0.426742
H	0.412848	5.154733	-1.850004
H	0.526653	3.387046	-1.812332
H	-2.738571	2.402473	0.061767
H	-1.224991	1.647100	-0.465840
H	5.074771	0.347446	-1.951872
H	5.763783	1.500018	-0.824185
H	3.390828	2.099527	-1.366679
H	3.579650	1.711441	0.340458
H	5.445689	-0.002717	1.057582
H	6.229934	-0.928368	-0.207712
H	-2.288284	-0.167989	2.535186
H	-3.368094	0.387992	1.277963
H	0.293506	-2.998901	-1.946898
H	-2.116459	-2.676407	-2.207948
H	-5.465781	0.271551	-1.725212
H	-3.811720	0.356490	-2.387141
H	-4.175788	1.059288	-0.788033
H	3.706789	-3.124411	0.623198

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	1.730641
S2	C25	1.793633
S2	O9	1.463219
S2	O8	1.462689
S2	C29	1.771845
O3	C13	1.420748
O3	C10	1.425636
O4	C14	1.411654
O4	C23	1.405079
O5	C19	1.221810
O6	C20	1.298322
O6	H52	1.003573
O7	C21	1.236508
C10	H30	1.095311
C10	C14	1.519488
C10	C11	1.537036
C11	C12	1.526565
C11	H32	1.090970
C11	H31	1.089027
C12	H34	1.091870
C12	H33	1.089683
C12	C13	1.515006
C13	H35	1.091070
C13	H36	1.097998
C14	H37	1.097979
C14	H38	1.098984
C15	C20	1.392584
C15	C19	1.464246
C15	C21	1.441684
C16	C17	1.519737
C16	H40	1.089101
C16	H39	1.092025
C16	C18	1.516965
C17	H41	1.090117
C17	H42	1.096888
C17	C19	1.502849
C18	C20	1.486041
C18	H44	1.090998
C18	H43	1.096706
C21	C24	1.495609
C22	C26	1.393445
C22	C25	1.401457
C22	C23	1.518761
C23	H45	1.092173
C23	H46	1.089960
C24	C26	1.388522
C24	C27	1.382599
C25	C28	1.387497
C27	C28	1.381119
C27	H47	1.081612
C28	H48	1.079876
C29	H49	1.090837
C29	H51	1.086279
C29	H50	1.087925

Solvation input


CPCM Dielectric	-0.06133852Eh
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	-2161.10150544	Eh
Nuclear Repulsion	3446.67415133	Eh
Electronic Energy	-5607.77565677	Eh
One Electron Energy	-9823.29609834	Eh
Two Electron Energy	4215.52044157	Eh
Potential Energy	-4315.15244798	Eh
Kinetic Energy	2154.05094254	Eh
Virial Ratio	2.00327316
Dispersion correction	-0.034692843	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.53500	-7.38249	4.15252
y	28.72246	-26.62989	2.09257
z	-9.19045	8.32985	-0.86060
μ [Debye]			12.02001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10150544	Eh
Final Single Point Energy	-2161.13619828
CPCM Dielectric	-0.06133852	Eh
Nuclear Repulsion	3446.67415133	Eh
Dispersion correction	-0.034692843	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License