tefuryltrione_CONF588_octanol

Title:	tefuryltrione_CONF588_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376468
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_CONF588_octanol
Cl	1.080288	-0.064007	1.610907
S	-3.912655	-1.060652	-0.476150
O	-0.480670	5.229377	1.045379
O	-1.200952	1.749707	0.462448
O	1.824917	-0.383271	-1.664370
O	4.487638	-3.367623	0.776134
O	2.019688	-3.655499	0.796878
O	-4.490033	-2.168662	-1.231041
O	-4.498582	-0.753537	0.826425
C	-0.666969	4.056896	0.260586
C	-1.595157	4.459691	-0.885250
C	-2.382006	5.617062	-0.279337
C	-1.325994	6.277266	0.589405
C	-1.244614	2.973899	1.159997
C	3.040176	-1.848217	-0.291758
C	5.229627	-0.048704	-0.442776
C	4.139550	0.108493	-1.486050
C	5.539006	-1.521124	-0.236459
C	2.895919	-0.684101	-1.167870
C	4.303795	-2.279518	0.095492
C	1.898400	-2.589934	0.184442
C	-1.336671	-0.589646	0.520350
C	-1.765802	0.688839	1.193388
C	0.495955	-2.109123	-0.018303
C	-2.162739	-1.395100	-0.271191
C	-0.003926	-0.982654	0.622769
C	-0.358737	-2.882008	-0.785146
C	-1.686756	-2.523368	-0.920201
C	-3.948258	0.386582	-1.506752
H	0.306865	3.717396	-0.110875
H	-1.012711	4.802831	-1.743138
H	-2.224739	3.637314	-1.226377
H	-3.213850	5.250760	0.326174
H	-2.789729	6.297249	-1.026830
H	-0.744550	7.004631	0.009909
H	-1.742391	6.799943	1.453582
H	-0.653811	2.907294	2.084015
H	-2.275097	3.225955	1.450670
H	6.130604	0.479940	-0.752939
H	4.910211	0.393847	0.503999
H	4.504630	-0.242174	-2.458653
H	3.853713	1.152942	-1.619990
H	6.273609	-1.678285	0.555321
H	5.965093	-1.953593	-1.149663
H	-1.409578	0.683391	2.230969
H	-2.850055	0.788226	1.253317
H	0.011729	-3.765389	-1.288296
H	-2.339266	-3.131423	-1.530113
H	-3.473329	0.153851	-2.458217
H	-3.429058	1.213002	-1.026087
H	-4.993713	0.651322	-1.668863
H	3.589801	-3.790370	0.929418

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	1.730852
S2	O9	1.460935
S2	C25	1.793340
S2	C29	1.777047
S2	O8	1.459764
O3	C10	1.423137
O3	C13	1.421463
O4	C14	1.409655
O4	C23	1.406687
O5	C19	1.218218
O6	C20	1.296551
O6	H52	1.004153
O7	C21	1.234997
C10	H30	1.096173
C10	C11	1.528632
C10	C14	1.521676
C11	H31	1.092227
C11	C12	1.525047
C11	H32	1.090433
C12	H33	1.092147
C12	H34	1.089788
C12	C13	1.518467
C13	H36	1.092419
C13	H35	1.096792
C14	H38	1.099963
C14	H37	1.098769
C15	C20	1.390222
C15	C21	1.442416
C15	C19	1.464086
C16	H40	1.092822
C16	C17	1.517036
C16	H39	1.089690
C16	C18	1.518652
C17	H41	1.096452
C17	H42	1.091108
C17	C19	1.508662
C18	C20	1.486977
C18	H44	1.096595
C18	H43	1.091447
C21	C24	1.496375
C22	C23	1.507202
C22	C25	1.399172
C22	C26	1.393253
C23	H45	1.097041
C23	H46	1.090447
C24	C26	1.389168
C24	C27	1.384160
C25	C28	1.385916
C27	H47	1.082020
C27	C28	1.382207
C28	H48	1.080506
C29	H50	1.087923
C29	H49	1.088580
C29	H51	1.090570

Solvation input


CPCM Dielectric	-0.04971045Eh
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	-2161.10770712	Eh
Nuclear Repulsion	3323.12414604	Eh
Electronic Energy	-5484.23185316	Eh
One Electron Energy	-9576.78974369	Eh
Two Electron Energy	4092.55789053	Eh
Potential Energy	-4315.16220008	Eh
Kinetic Energy	2154.05449296	Eh
Virial Ratio	2.00327439
Dispersion correction	-0.029629994	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.48290	1.41976	2.90266
y	32.23086	-30.55022	1.68063
z	-9.25422	7.89081	-1.36341
μ [Debye]			9.20288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10770712	Eh
Final Single Point Energy	-2161.13733711
CPCM Dielectric	-0.04971045	Eh
Nuclear Repulsion	3323.12414604	Eh
Dispersion correction	-0.029629994	Eh

Report data

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