tefuryltrione_CONF57_octanol

Title:	tefuryltrione_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376470
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_CONF57_octanol
Cl	1.203787	1.017300	1.363864
S	-3.842731	-1.001393	0.191354
O	-1.784258	2.134732	-1.756991
O	-2.538492	2.118871	0.979355
O	1.554811	-2.371959	1.611059
O	4.849536	-0.627024	-1.235860
O	2.450988	-0.354916	-1.843518
O	-4.210897	-2.273680	-0.426960
O	-4.189078	-0.815594	1.597693
C	-1.978483	3.347199	-1.042281
C	-0.981266	4.346343	-1.630547
C	0.144953	3.435205	-2.108278
C	-0.625393	2.212767	-2.577724
C	-1.722737	3.143990	0.440957
C	3.110436	-1.364953	0.169106
C	5.055851	-1.687976	2.227216
C	3.817110	-2.561511	2.296589
C	5.545554	-1.590844	0.794022
C	2.718048	-2.099233	1.374476
C	4.455309	-1.175797	-0.128439
C	2.131681	-0.842990	-0.754380
C	-1.272168	0.072973	0.713077
C	-1.863933	1.092477	1.665356
C	0.666819	-0.858601	-0.449036
C	-2.064388	-0.815158	-0.033750
C	0.099795	0.006518	0.480994
C	-0.154759	-1.670798	-1.204858
C	-1.519637	-1.667563	-0.980360
C	-4.582418	0.292634	-0.769165
H	-3.013835	3.674427	-1.188686
H	-1.426062	4.881421	-2.471676
H	-0.654921	5.090913	-0.902911
H	0.817747	3.180806	-1.286226
H	0.745810	3.876792	-2.902961
H	-0.921668	2.317897	-3.628417
H	-0.053026	1.286410	-2.485559
H	-0.661201	2.937044	0.606879
H	-1.946130	4.081358	0.963348
H	4.831094	-0.688934	2.607693
H	5.843020	-2.098427	2.859029
H	3.416776	-2.616954	3.309779
H	4.069558	-3.587636	2.003253
H	5.916272	-2.564119	0.450756
H	6.377259	-0.890898	0.694535
H	-1.086695	1.497300	2.315048
H	-2.585852	0.613595	2.320273
H	0.266498	-2.332326	-1.950197
H	-2.144162	-2.336270	-1.554640
H	-5.658859	0.118246	-0.748449
H	-4.223544	0.238493	-1.794918
H	-4.355039	1.259024	-0.331374
H	4.035121	-0.410522	-1.780043

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	1.737797
S2	C25	1.802182
S2	O9	1.460228
S2	O8	1.461702
S2	C29	1.773200
O3	C10	1.420778
O3	C13	1.422203
O4	C14	1.416403
O4	C23	1.406809
O5	C19	1.217978
O6	H52	1.003135
O6	C20	1.297285
O7	C21	1.235474
C10	C14	1.518781
C10	C11	1.529309
C10	H30	1.095658
C11	H31	1.091627
C11	H32	1.091027
C11	C12	1.525375
C12	H33	1.092310
C12	H34	1.089747
C12	C13	1.519265
C13	H35	1.096716
C13	H36	1.092811
C14	H37	1.094173
C14	H38	1.096109
C15	C20	1.390322
C15	C19	1.464941
C15	C21	1.443341
C16	H40	1.089630
C16	C17	1.517351
C16	C18	1.517659
C16	H39	1.092412
C17	H42	1.096681
C17	H41	1.090823
C17	C19	1.507292
C18	H44	1.091584
C18	C20	1.487223
C18	H43	1.096598
C21	C24	1.496429
C22	C25	1.405041
C22	C23	1.515391
C22	C26	1.393040
C23	H45	1.090908
C23	H46	1.086007
C24	C27	1.380551
C24	C26	1.391008
C25	C28	1.385431
C27	H47	1.081946
C27	C28	1.383222
C28	H48	1.080277
C29	H51	1.085022
C29	H50	1.088068
C29	H49	1.090672

Solvation input


CPCM Dielectric	-0.04746092Eh
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	-2161.10308675	Eh
Nuclear Repulsion	3465.15016597	Eh
Electronic Energy	-5626.25325273	Eh
One Electron Energy	-9861.69132615	Eh
Two Electron Energy	4235.43807343	Eh
Potential Energy	-4315.16004927	Eh
Kinetic Energy	2154.05696252	Eh
Virial Ratio	2.00327109
Dispersion correction	-0.034671604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.68852	-1.48040	4.20811
y	14.80040	-12.86018	1.94022
z	-7.09279	6.16199	-0.93080
μ [Debye]			12.01360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10308675	Eh
Final Single Point Energy	-2161.13775836
CPCM Dielectric	-0.04746092	Eh
Nuclear Repulsion	3465.15016597	Eh
Dispersion correction	-0.034671604	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License