tefuryltrione_CONF82_water

Title:	tefuryltrione_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376334
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_CONF82_water
Cl	1.285029	-0.402205	-2.085531
S	-3.684303	-0.503243	0.405129
O	-1.866637	3.785099	1.173462
O	-1.759783	1.876295	-0.912981
O	1.924072	-0.085230	1.306657
O	4.549195	-3.518098	-0.513039
O	2.065178	-3.720953	-0.594504
O	-4.250792	0.165190	-0.762912
O	-4.399375	-1.677936	0.906569
C	-0.836453	3.795505	0.185274
C	-1.266900	4.809212	-0.878515
C	-2.269279	5.680929	-0.133336
C	-2.915024	4.667513	0.792437
C	-0.578795	2.399793	-0.337832
C	3.125220	-1.794483	0.230322
C	5.396290	-0.077828	0.233733
C	4.262949	0.274434	1.177655
C	5.639574	-1.576280	0.251161
C	3.001075	-0.505669	0.911822
C	4.386191	-2.326603	-0.022130
C	1.971179	-2.566089	-0.164909
C	-1.139044	-0.457861	-0.846498
C	-1.544978	0.727966	-1.696000
C	0.589038	-2.002239	-0.072929
C	-1.989019	-1.028212	0.112624
C	0.144819	-0.993928	-0.920295
C	-0.288158	-2.552726	0.841106
C	-1.578820	-2.067915	0.933351
C	-3.542535	0.658711	1.734183
H	0.094540	4.125028	0.661046
H	-0.414610	5.365842	-1.265361
H	-1.749710	4.315959	-1.723824
H	-2.990456	6.165609	-0.790233
H	-1.760701	6.457507	0.441744
H	-3.344188	5.111166	1.692349
H	-3.711519	4.120283	0.274638
H	0.228700	2.459713	-1.079369
H	-0.220503	1.756109	0.475688
H	5.152588	0.243679	-0.782157
H	6.305872	0.447053	0.525084
H	4.020839	1.337633	1.140287
H	4.559956	0.058421	2.210938
H	6.006347	-1.891274	1.235463
H	6.396684	-1.876564	-0.474374
H	-2.467882	0.514993	-2.228016
H	-0.786004	0.920897	-2.456131
H	0.035056	-3.349466	1.497380
H	-2.249413	-2.507763	1.657496
H	-4.553752	0.974293	1.995085
H	-2.956527	1.517634	1.420441
H	-3.075453	0.174793	2.590133
H	3.643690	-3.926679	-0.642498

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	1.734356
S2	C29	1.771050
S2	O9	1.463787
S2	O8	1.460148
S2	C25	1.798649
O3	C10	1.427551
O3	C13	1.422304
O4	C14	1.414065
O4	C23	1.406385
O5	C19	1.221720
O6	C20	1.298931
O6	H52	1.001817
O7	C21	1.235758
C10	C11	1.531187
C10	C14	1.512627
C10	H30	1.096217
C11	H31	1.088983
C11	H32	1.091307
C11	C12	1.523137
C12	H33	1.089277
C12	C13	1.516923
C12	H34	1.091990
C13	H35	1.091261
C13	H36	1.096349
C14	H38	1.097505
C14	H37	1.097960
C15	C20	1.391737
C15	C21	1.443397
C15	C19	1.463180
C16	H39	1.093064
C16	H40	1.089828
C16	C17	1.516423
C16	C18	1.518173
C17	H41	1.091057
C17	H42	1.096608
C17	C19	1.507167
C18	C20	1.486150
C18	H43	1.096629
C18	H44	1.090774
C21	C24	1.495560
C22	C23	1.514141
C22	C25	1.402738
C22	C26	1.393240
C23	H46	1.091358
C23	H45	1.086347
C24	C26	1.389982
C24	C27	1.381292
C25	C28	1.386664
C27	H47	1.081646
C27	C28	1.381796
C28	H48	1.080531
C29	H50	1.086088
C29	H51	1.088574
C29	H49	1.090973

Solvation input


CPCM Dielectric	-0.05878025Eh
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	-2161.10257601	Eh
Nuclear Repulsion	3389.79109210	Eh
Electronic Energy	-5550.89366812	Eh
One Electron Energy	-9710.86730697	Eh
Two Electron Energy	4159.97363885	Eh
Potential Energy	-4315.15935383	Eh
Kinetic Energy	2154.05677782	Eh
Virial Ratio	2.00327094
Dispersion correction	-0.032256450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.07379	0.82371	4.89750
y	30.44345	-28.93383	1.50962
z	9.55171	-8.76335	0.78836
μ [Debye]			13.17965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10257601	Eh
Final Single Point Energy	-2161.13483246
CPCM Dielectric	-0.05878025	Eh
Nuclear Repulsion	3389.7910921	Eh
Dispersion correction	-0.032256450	Eh

Report data

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