tefuryltrione_CONF536_octanol

Title:	tefuryltrione_CONF536_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376477
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_CONF536_octanol
Cl	0.984820	0.151193	-1.634835
S	-3.931117	-1.290357	0.416032
O	-2.192014	5.250895	-0.256004
O	-1.554949	1.710091	-0.389779
O	1.711848	-0.260498	1.581804
O	4.606290	-3.055604	-0.836714
O	2.164168	-3.371988	-1.071021
O	-4.594467	-1.041417	-0.861798
O	-4.388082	-2.430628	1.206596
C	-1.628359	4.015883	0.170257
C	-0.132525	4.272980	0.367007
C	0.124132	5.469653	-0.542903
C	-1.179552	6.234829	-0.408749
C	-1.936327	2.971468	-0.891394
C	3.057216	-1.664512	0.263625
C	5.264798	-0.604360	1.760079
C	4.029635	0.263218	1.588753
C	5.558368	-1.354217	0.473862
C	2.825454	-0.543093	1.179289
C	4.355874	-2.057354	-0.048802
C	1.970207	-2.388852	-0.347513
C	-1.402854	-0.614301	-0.614080
C	-1.937535	0.650195	-1.231751
C	0.535147	-2.018260	-0.135765
C	-2.168634	-1.505058	0.148740
C	-0.044526	-0.900931	-0.723122
C	-0.265052	-2.892899	0.576838
C	-1.613544	-2.631593	0.733635
C	-4.060054	0.156043	1.435589
H	-2.105155	3.709067	1.108692
H	0.071920	4.536864	1.407068
H	0.478674	3.402877	0.124723
H	0.285161	5.152366	-1.575553
H	0.986890	6.062078	-0.238823
H	-1.155391	6.895370	0.467048
H	-1.413370	6.849510	-1.280927
H	-3.010671	2.988166	-1.121356
H	-1.400777	3.199240	-1.825151
H	6.123596	0.008768	2.032932
H	5.110474	-1.315283	2.575504
H	4.205764	1.003461	0.798496
H	3.793708	0.815627	2.498580
H	6.369779	-2.073599	0.595847
H	5.878680	-0.652263	-0.305912
H	-3.021661	0.618599	-1.356246
H	-1.525998	0.769348	-2.241468
H	0.163836	-3.777879	1.027887
H	-2.218898	-3.315153	1.310776
H	-3.509583	-0.008009	2.359621
H	-5.118905	0.295758	1.655865
H	-3.674420	1.032046	0.921272
H	3.725731	-3.439551	-1.135716

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	1.731398
S2	C25	1.795519
S2	O8	1.461114
S2	C29	1.774315
S2	O9	1.460831
O3	C10	1.422905
O3	C13	1.420048
O4	C14	1.410014
O4	C23	1.406651
O5	C19	1.217373
O6	C20	1.296155
O6	H52	1.006082
O7	C21	1.235978
C10	C11	1.530467
C10	H30	1.096417
C10	C14	1.520773
C11	H32	1.090571
C11	C12	1.525069
C11	H31	1.092318
C12	H33	1.092230
C12	H34	1.089855
C12	C13	1.517591
C13	H36	1.092336
C13	H35	1.097232
C14	H37	1.098807
C14	H38	1.100271
C15	C20	1.392282
C15	C21	1.442133
C15	C19	1.466197
C16	C17	1.519102
C16	H39	1.089912
C16	H40	1.092770
C16	C18	1.517506
C17	C19	1.505938
C17	H42	1.090230
C17	H41	1.097036
C18	C20	1.487807
C18	H43	1.091228
C18	H44	1.096990
C21	C24	1.497188
C22	C26	1.392516
C22	C25	1.400629
C22	C23	1.505441
C23	H46	1.096854
C23	H45	1.091708
C24	C26	1.389040
C24	C27	1.383154
C25	C28	1.385391
C27	C28	1.382497
C27	H47	1.081933
C28	H48	1.080185
C29	H49	1.088010
C29	H50	1.090508
C29	H51	1.086562

Solvation input


CPCM Dielectric	-0.04922609Eh
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	-2161.10880474	Eh
Nuclear Repulsion	3322.07049214	Eh
Electronic Energy	-5483.17929688	Eh
One Electron Energy	-9574.57435318	Eh
Two Electron Energy	4091.39505630	Eh
Potential Energy	-4315.15483346	Eh
Kinetic Energy	2154.04602871	Eh
Virial Ratio	2.00327884
Dispersion correction	-0.029618349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.83375	-3.51586	4.31789
y	30.32733	-28.61660	1.71073
z	9.57175	-8.59945	0.97230
μ [Debye]			12.06113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10880474	Eh
Final Single Point Energy	-2161.13842309
CPCM Dielectric	-0.04922609	Eh
Nuclear Repulsion	3322.07049214	Eh
Dispersion correction	-0.029618349	Eh

Report data

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