tefuryltrione_CONF122_octanol

Title:	tefuryltrione_CONF122_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376560
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_CONF122_octanol
Cl	0.839365	-0.783131	2.157612
S	-3.930766	-0.674407	-0.699017
O	-2.053098	3.721552	-0.226535
O	-2.263678	1.457162	1.446199
O	1.702585	0.561980	-0.925035
O	4.525390	-3.033043	0.123652
O	2.081444	-3.435469	-0.080124
O	-4.424122	-1.625222	-1.693823
O	-4.640833	-0.607376	0.574342
C	-1.359313	3.631623	1.011284
C	-0.068140	4.429457	0.826587
C	0.182680	4.308322	-0.673187
C	-1.233967	4.325306	-1.221362
C	-1.058203	2.187018	1.354780
C	2.999609	-1.286057	-0.281215
C	5.098696	0.536588	0.344383
C	4.001685	1.031096	-0.579193
C	5.478625	-0.888014	-0.015793
C	2.795076	0.127194	-0.601928
C	4.284166	-1.772546	-0.059400
C	1.901090	-2.221044	-0.208869
C	-1.479009	-0.711103	0.726948
C	-2.080060	0.120013	1.842737
C	0.476739	-1.770025	-0.288717
C	-2.189628	-1.054842	-0.434747
C	-0.143600	-1.107767	0.764231
C	-0.263913	-2.105422	-1.405053
C	-1.597996	-1.750502	-1.477739
C	-3.915994	0.933599	-1.445191
H	-1.991066	4.060537	1.797016
H	-0.223533	5.473002	1.107063
H	0.753153	4.045209	1.432953
H	0.687561	3.369297	-0.910690
H	0.788623	5.121441	-1.072467
H	-1.568954	5.353111	-1.404949
H	-1.339116	3.770346	-2.156495
H	-0.388801	1.757295	0.597699
H	-0.526841	2.163268	2.315263
H	5.973861	1.181658	0.270862
H	4.760184	0.575131	1.382536
H	4.379432	1.086757	-1.607242
H	3.671738	2.036878	-0.314434
H	6.201856	-1.306865	0.686395
H	5.950918	-0.919562	-1.005079
H	-1.450265	0.062717	2.733141
H	-3.051411	-0.271656	2.126814
H	0.197493	-2.636331	-2.227178
H	-2.163433	-2.023594	-2.357144
H	-3.350634	0.896291	-2.374757
H	-3.476842	1.657596	-0.764727
H	-4.952825	1.200024	-1.656104
H	3.653848	-3.527360	0.057934

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	1.735834
S2	O9	1.459497
S2	C25	1.801702
S2	O8	1.461878
S2	C29	1.772760
O3	C10	1.421837
O3	C13	1.423087
O4	C14	1.412168
O4	C23	1.406743
O5	C19	1.219415
O6	C20	1.296360
O6	H52	1.004118
O7	C21	1.234476
C10	C14	1.515104
C10	H30	1.095652
C10	C11	1.528980
C11	H32	1.090802
C11	C12	1.525420
C11	H31	1.091696
C12	H34	1.089841
C12	H33	1.092282
C12	C13	1.519103
C13	H36	1.092479
C13	H35	1.096496
C14	H38	1.097924
C14	H37	1.098150
C15	C19	1.463547
C15	C20	1.391388
C15	C21	1.444361
C16	H40	1.092629
C16	H39	1.089695
C16	C17	1.516893
C16	C18	1.517750
C17	C19	1.507800
C17	H42	1.091128
C17	H41	1.096666
C18	C20	1.486954
C18	H43	1.091589
C18	H44	1.096696
C21	C24	1.496185
C22	C26	1.393574
C22	C23	1.515586
C22	C25	1.404518
C23	H45	1.092128
C23	H46	1.085185
C24	C26	1.390002
C24	C27	1.381037
C25	C28	1.386291
C27	C28	1.382400
C27	H47	1.081966
C28	H48	1.080579
C29	H51	1.091094
C29	H49	1.088631
C29	H50	1.086304

Solvation input


CPCM Dielectric	-0.04701471Eh
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	-2161.10675382	Eh
Nuclear Repulsion	3427.79848500	Eh
Electronic Energy	-5588.90523882	Eh
One Electron Energy	-9786.32327673	Eh
Two Electron Energy	4197.41803791	Eh
Potential Energy	-4315.16262012	Eh
Kinetic Energy	2154.05586630	Eh
Virial Ratio	2.00327331
Dispersion correction	-0.032769539	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.71341	-6.28807	5.42534
y	31.17453	-29.07365	2.10088
z	-6.77324	6.25988	-0.51336
μ [Debye]			14.84538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10675382	Eh
Final Single Point Energy	-2161.13952336
CPCM Dielectric	-0.04701471	Eh
Nuclear Repulsion	3427.798485	Eh
Dispersion correction	-0.032769539	Eh

Report data

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