tefuryltrione_CONF419_water

Title:	tefuryltrione_CONF419_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376387
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_CONF419_water
Cl	0.571228	-0.208489	2.208071
S	-4.048635	-1.098778	-0.692604
O	0.388633	2.767633	0.240526
O	-1.717826	1.647777	1.746323
O	1.576357	0.381369	-1.413590
O	4.499343	-2.456535	0.910428
O	2.082236	-3.046970	0.800692
O	-4.467931	0.302088	-0.711150
O	-4.341259	-1.895644	-1.882861
C	-0.877118	2.542067	-0.379129
C	-1.073107	3.686911	-1.376870
C	-0.185164	4.786149	-0.804083
C	0.966636	3.976008	-0.240330
C	-1.971149	2.539892	0.676439
C	2.912892	-1.054410	-0.121332
C	5.106457	0.539458	-1.069770
C	3.748524	1.201302	-0.900464
C	5.359386	-0.440621	0.061174
C	2.645133	0.181416	-0.859737
C	4.209726	-1.356657	0.283832
C	1.859740	-1.971105	0.234401
C	-1.647646	-0.558747	0.682564
C	-2.324121	0.382748	1.663655
C	0.421067	-1.647390	-0.028022
C	-2.283374	-1.213206	-0.381301
C	-0.290099	-0.837501	0.845168
C	-0.238284	-2.252446	-1.082724
C	-1.592968	-2.047819	-1.250699
C	-4.788478	-1.920041	0.696206
H	-0.855724	1.575001	-0.890532
H	-0.722068	3.392283	-2.367236
H	-2.118798	3.982327	-1.472818
H	-0.700399	5.331431	-0.010461
H	0.139722	5.509589	-1.550880
H	1.708829	3.759820	-1.018648
H	1.482945	4.472374	0.583838
H	-2.050117	3.538662	1.117376
H	-2.930624	2.322811	0.196423
H	5.147301	0.017775	-2.028232
H	5.892897	1.292595	-1.083538
H	3.546113	1.916746	-1.697291
H	3.718923	1.750727	0.048041
H	5.511636	0.102113	1.001874
H	6.261430	-1.031070	-0.105974
H	-2.261602	-0.060725	2.660201
H	-3.384726	0.495268	1.440285
H	0.301334	-2.890089	-1.769809
H	-2.102113	-2.545909	-2.062246
H	-5.867949	-1.900588	0.543986
H	-4.542075	-1.410507	1.624573
H	-4.436351	-2.948899	0.729494
H	3.651675	-2.978285	1.028628

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	1.730620
S2	O8	1.462388
S2	C25	1.796149
S2	O9	1.461963
S2	C29	1.775002
O3	C13	1.423194
O3	C10	1.427227
O4	C14	1.415872
O4	C23	1.405249
O5	C19	1.220253
O6	H52	1.002365
O6	C20	1.298550
O7	C21	1.235992
C10	H30	1.094170
C10	C11	1.531198
C10	C14	1.520241
C11	C12	1.524747
C11	H32	1.090847
C11	H31	1.091265
C12	C13	1.516835
C12	H34	1.089322
C12	H33	1.092078
C13	H36	1.091882
C13	H35	1.096981
C14	H38	1.094592
C14	H37	1.094625
C15	C21	1.440835
C15	C20	1.391865
C15	C19	1.464310
C16	C17	1.520093
C16	H40	1.088987
C16	H39	1.092003
C16	C18	1.517749
C17	H42	1.096543
C17	C19	1.503096
C17	H41	1.089846
C18	H43	1.096657
C18	H44	1.090987
C18	C20	1.486747
C21	C24	1.497811
C22	C26	1.395377
C22	C25	1.401526
C22	C23	1.518740
C23	H46	1.089696
C23	H45	1.092557
C24	C27	1.383197
C24	C26	1.387133
C25	C28	1.388918
C27	C28	1.380310
C27	H47	1.081602
C28	H48	1.079783
C29	H49	1.090324
C29	H50	1.087292
C29	H51	1.087957

Solvation input


CPCM Dielectric	-0.06669399Eh
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	-2161.09944240	Eh
Nuclear Repulsion	3468.11910806	Eh
Electronic Energy	-5629.21855046	Eh
One Electron Energy	-9868.97851428	Eh
Two Electron Energy	4239.75996382	Eh
Potential Energy	-4315.13315476	Eh
Kinetic Energy	2154.03371236	Eh
Virial Ratio	2.00328023
Dispersion correction	-0.034034482	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.12079	-2.79113	2.32965
y	22.55467	-22.45801	0.09666
z	-7.98066	8.66310	0.68244
μ [Debye]			6.17524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.0994424	Eh
Final Single Point Energy	-2161.13347688
CPCM Dielectric	-0.06669399	Eh
Nuclear Repulsion	3468.11910806	Eh
Dispersion correction	-0.034034482	Eh

Report data

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