tefuryltrione_CONF550_octanol

Title:	tefuryltrione_CONF550_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376476
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_CONF550_octanol
Cl	0.732192	-0.298263	-2.184280
S	-4.009288	-0.950307	0.600660
O	-1.495759	3.650052	0.998264
O	-1.655853	1.543247	-1.975312
O	1.693417	0.521959	1.214293
O	4.521940	-2.765718	-0.566320
O	2.072839	-3.175581	-0.518912
O	-4.318827	-1.531196	1.903708
O	-4.442904	0.423089	0.359643
C	-1.005503	2.690236	0.064914
C	0.313798	3.248545	-0.461542
C	0.786431	4.104829	0.706409
C	-0.529123	4.670154	1.211366
C	-2.066991	2.489261	-1.005469
C	3.000117	-1.153568	0.222551
C	5.263622	0.350579	1.154360
C	3.973139	1.096211	0.861575
C	5.492073	-0.738975	0.122349
C	2.786535	0.172229	0.805009
C	4.287607	-1.589579	-0.074779
C	1.899687	-2.033944	-0.080379
C	-1.558830	-0.573637	-0.753922
C	-2.197064	0.254628	-1.854097
C	0.471846	-1.622306	0.113729
C	-2.236328	-1.114200	0.347132
C	-0.195845	-0.862343	-0.835411
C	-0.233194	-2.131163	1.189658
C	-1.585088	-1.877850	1.307113
C	-4.701961	-2.011815	-0.646111
H	-0.830264	1.746027	0.596183
H	1.018336	2.468188	-0.743415
H	0.142047	3.873153	-1.343761
H	1.493194	4.882652	0.417198
H	1.259967	3.483433	1.470377
H	-0.509226	4.927435	2.273364
H	-0.803484	5.575992	0.655857
H	-3.018541	2.202184	-0.550073
H	-2.229499	3.438369	-1.526974
H	6.105641	1.042087	1.148256
H	5.221421	-0.088881	2.153502
H	4.043949	1.590873	-0.115021
H	3.781928	1.874282	1.601095
H	6.340199	-1.374241	0.383674
H	5.726895	-0.293223	-0.852245
H	-3.279016	0.308318	-1.735829
H	-2.018337	-0.251563	-2.806076
H	0.270074	-2.730960	1.936434
H	-2.125994	-2.290298	2.146272
H	-4.339289	-3.026748	-0.494373
H	-4.432516	-1.664342	-1.641434
H	-5.786306	-1.985176	-0.530599
H	3.640867	-3.235799	-0.678288

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	1.731729
S2	C25	1.798478
S2	O8	1.459856
S2	C29	1.777929
S2	O9	1.460250
O3	C13	1.421410
O3	C10	1.425742
O4	C23	1.402905
O4	C14	1.415829
O5	C19	1.218496
O6	C20	1.296082
O6	H52	1.004889
O7	C21	1.235163
C10	C14	1.520811
C10	H30	1.097491
C10	C11	1.526244
C11	H32	1.094506
C11	C12	1.523389
C11	H31	1.088477
C12	H33	1.090030
C12	H34	1.092711
C12	C13	1.518307
C13	H36	1.097455
C13	H35	1.092899
C14	H37	1.093273
C14	H38	1.095072
C15	C20	1.391453
C15	C21	1.441449
C15	C19	1.463766
C16	H40	1.092333
C16	C17	1.518893
C16	H39	1.089595
C16	C18	1.518013
C17	H42	1.090342
C17	H41	1.097016
C17	C19	1.504982
C18	C20	1.487658
C18	H43	1.091408
C18	H44	1.097119
C21	C24	1.498617
C22	C23	1.517811
C22	C26	1.395607
C22	C25	1.401261
C23	H45	1.089720
C23	H46	1.092903
C24	C27	1.383344
C24	C26	1.387163
C25	C28	1.388826
C27	C28	1.380428
C27	H47	1.081993
C28	H48	1.080222
C29	H49	1.088414
C29	H51	1.090806
C29	H50	1.088120

Solvation input


CPCM Dielectric	-0.05115711Eh
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	-2161.10292896	Eh
Nuclear Repulsion	3444.37978954	Eh
Electronic Energy	-5605.48271850	Eh
One Electron Energy	-9820.00485947	Eh
Two Electron Energy	4214.52214097	Eh
Potential Energy	-4315.14635243	Eh
Kinetic Energy	2154.04342348	Eh
Virial Ratio	2.00327733
Dispersion correction	-0.034109148	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.48019	-4.94882	3.53136
y	19.67413	-20.72549	-1.05136
z	4.81963	-6.10550	-1.28587
μ [Debye]			9.91932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10292896	Eh
Final Single Point Energy	-2161.13703811
CPCM Dielectric	-0.05115711	Eh
Nuclear Repulsion	3444.37978954	Eh
Dispersion correction	-0.034109148	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License