tefuryltrione_CONF365_octanol

Title:	tefuryltrione_CONF365_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376512
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_CONF365_octanol
Cl	0.718205	-0.266734	2.158485
S	-3.955635	-1.065135	-0.682242
O	-1.612476	4.506685	-0.614580
O	-1.545154	1.633341	1.558430
O	1.717482	0.402613	-1.041358
O	4.540707	-2.875114	0.767545
O	2.103059	-3.330062	0.620852
O	-4.304157	0.352797	-0.666112
O	-4.272461	-1.830210	-1.885618
C	-1.133817	3.694335	0.452092
C	0.374520	3.575037	0.243455
C	0.508045	3.725141	-1.267711
C	-0.581865	4.739666	-1.568274
C	-1.871357	2.364616	0.395637
C	3.015957	-1.271282	-0.034979
C	5.282787	0.315729	-0.818062
C	3.962216	1.019624	-0.555217
C	5.493136	-0.810981	0.176777
C	2.797664	0.067418	-0.588286
C	4.299341	-1.689830	0.300017
C	1.921900	-2.180186	0.206778
C	-1.532804	-0.624999	0.688025
C	-2.155241	0.374355	1.645445
C	0.495079	-1.787898	-0.022118
C	-2.199163	-1.268843	-0.363183
C	-0.181012	-0.931993	0.836684
C	-0.199334	-2.396059	-1.052227
C	-1.546773	-2.141607	-1.221514
C	-4.743679	-1.875258	0.686024
H	-1.369433	4.184920	1.403678
H	0.891499	4.391187	0.753296
H	0.782995	2.640109	0.626337
H	0.312725	2.778694	-1.774445
H	1.493586	4.070165	-1.579535
H	-0.199546	5.764048	-1.467391
H	-0.997023	4.639026	-2.575372
H	-2.951304	2.551897	0.349425
H	-1.592160	1.816951	-0.515553
H	5.295828	-0.082187	-1.835102
H	6.106679	1.024955	-0.746087
H	3.785610	1.823822	-1.270276
H	3.976704	1.473444	0.443389
H	5.687332	-0.402607	1.176359
H	6.361244	-1.420858	-0.080324
H	-2.009866	0.018977	2.667991
H	-3.232664	0.461658	1.499742
H	0.308312	-3.072325	-1.727148
H	-2.077066	-2.632173	-2.024563
H	-5.820154	-1.798365	0.527381
H	-4.479957	-1.396158	1.626298
H	-4.447572	-2.922346	0.704259
H	3.667625	-3.367374	0.829443

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	1.731565
S2	O8	1.460226
S2	C25	1.796800
S2	O9	1.460764
S2	C29	1.774673
O3	C13	1.423366
O3	C10	1.423663
O4	C14	1.411828
O4	C23	1.401722
O5	C19	1.218369
O6	C20	1.296818
O6	H52	1.004203
O7	C21	1.235512
C10	C14	1.521613
C10	H30	1.096223
C10	C11	1.527364
C11	H31	1.092385
C11	H32	1.089743
C11	C12	1.524461
C12	H34	1.089755
C12	H33	1.091188
C12	C13	1.519047
C13	H36	1.093952
C13	H35	1.098045
C14	H37	1.097039
C14	H38	1.099161
C15	C19	1.464895
C15	C20	1.390856
C15	C21	1.442745
C16	H40	1.089486
C16	C17	1.519363
C16	H39	1.092189
C16	C18	1.517704
C17	C19	1.504650
C17	H42	1.096985
C17	H41	1.090520
C18	C20	1.487518
C18	H44	1.091633
C18	H43	1.097108
C21	C24	1.497365
C22	C26	1.394162
C22	C25	1.401288
C22	C23	1.517494
C23	H46	1.090730
C23	H45	1.092258
C24	C27	1.383182
C24	C26	1.388241
C25	C28	1.387106
C27	H47	1.081924
C27	C28	1.381664
C28	H48	1.080164
C29	H49	1.090816
C29	H50	1.087751
C29	H51	1.088304

Solvation input


CPCM Dielectric	-0.05018981Eh
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	-2161.10600376	Eh
Nuclear Repulsion	3417.47025057	Eh
Electronic Energy	-5578.57625433	Eh
One Electron Energy	-9766.00955568	Eh
Two Electron Energy	4187.43330135	Eh
Potential Energy	-4315.14405583	Eh
Kinetic Energy	2154.03805207	Eh
Virial Ratio	2.00328126
Dispersion correction	-0.032934041	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.07826	-4.65301	3.42525
y	19.93786	-21.12005	-1.18219
z	-6.11769	7.42555	1.30786
μ [Debye]			9.79183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10600376	Eh
Final Single Point Energy	-2161.1389378
CPCM Dielectric	-0.05018981	Eh
Nuclear Repulsion	3417.47025057	Eh
Dispersion correction	-0.032934041	Eh

Report data

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