tefuryltrione_CONF622_octanol

Title:	tefuryltrione_CONF622_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376461
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_CONF622_octanol
Cl	0.653155	0.073117	-1.911021
S	-4.077616	-1.473031	0.435927
O	-1.369247	4.534116	-0.131821
O	-1.483468	1.807115	-0.867721
O	1.451003	0.066241	1.502108
O	4.542251	-2.515788	-0.912471
O	2.142838	-3.128070	-0.997254
O	-4.665069	-1.070172	-0.839753
O	-4.478280	-2.762359	0.992821
C	-0.813357	3.499309	0.673407
C	0.679282	3.417666	0.316418
C	0.932756	4.718463	-0.439355
C	-0.416893	4.957056	-1.091303
C	-1.580576	2.208674	0.478245
C	2.892962	-1.246757	0.188211
C	4.873045	0.773664	0.576247
C	3.730898	0.711267	1.572763
C	5.342927	-0.628466	0.235722
C	2.581795	-0.141515	1.097772
C	4.211391	-1.498490	-0.180508
C	1.870353	-2.122512	-0.334234
C	-1.610528	-0.590675	-0.567132
C	-2.215310	0.655960	-1.189573
C	0.417755	-1.861495	-0.093096
C	-2.292922	-1.494693	0.258232
C	-0.255872	-0.849275	-0.762646
C	-0.285076	-2.706408	0.746653
C	-1.647244	-2.538011	0.905172
C	-4.406542	-0.230396	1.660254
H	-0.939257	3.783529	1.724929
H	1.297356	3.315288	1.207843
H	0.886673	2.561284	-0.325539
H	1.742477	4.642206	-1.164722
H	1.173545	5.531938	0.248262
H	-0.604085	6.005617	-1.331310
H	-0.509017	4.381053	-2.021206
H	-1.174147	1.452887	1.163810
H	-2.632151	2.364099	0.757415
H	4.548339	1.284675	-0.333193
H	5.701455	1.350613	0.986505
H	3.348321	1.704434	1.812254
H	4.084650	0.275805	2.515143
H	5.812250	-1.096804	1.109369
H	6.094992	-0.626055	-0.555451
H	-3.259533	0.780754	-0.901828
H	-2.203675	0.561745	-2.278040
H	0.224547	-3.504187	1.270487
H	-2.193835	-3.224244	1.536023
H	-3.907125	-0.499775	2.589186
H	-5.485739	-0.202727	1.816185
H	-4.062266	0.742821	1.317889
H	3.705393	-3.036781	-1.111458

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	1.730867
S2	O8	1.461080
S2	C25	1.793649
S2	C29	1.775193
S2	O9	1.460489
O3	C13	1.416496
O3	C10	1.424160
O4	C23	1.401549
O4	C14	1.407943
O5	C19	1.218746
O6	C20	1.296200
O6	H52	1.005664
O7	C21	1.234905
C10	C14	1.514085
C10	H30	1.096508
C10	C11	1.536905
C11	C12	1.525619
C11	H32	1.090188
C11	H31	1.089557
C12	H34	1.092034
C12	H33	1.089780
C12	C13	1.517734
C13	H35	1.091844
C13	H36	1.097718
C14	H37	1.098361
C14	H38	1.099046
C15	C19	1.464816
C15	C20	1.391969
C15	C21	1.444169
C16	C17	1.517049
C16	H40	1.089699
C16	H39	1.092542
C16	C18	1.517470
C17	H42	1.096744
C17	H41	1.090918
C17	C19	1.507744
C18	H43	1.096751
C18	C20	1.486796
C18	H44	1.091587
C21	C24	1.495432
C22	C23	1.518978
C22	C26	1.392908
C22	C25	1.401476
C23	H45	1.090308
C23	H46	1.092599
C24	C27	1.383122
C24	C26	1.388042
C25	C28	1.387063
C27	H47	1.081928
C27	C28	1.381661
C28	H48	1.080579
C29	H49	1.088530
C29	H50	1.090755
C29	H51	1.087608

Solvation input


CPCM Dielectric	-0.05144406Eh
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	-2161.10459889	Eh
Nuclear Repulsion	3425.66714199	Eh
Electronic Energy	-5586.77174087	Eh
One Electron Energy	-9781.70706222	Eh
Two Electron Energy	4194.93532134	Eh
Potential Energy	-4315.17154987	Eh
Kinetic Energy	2154.06695098	Eh
Virial Ratio	2.00326714
Dispersion correction	-0.033330216	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.72532	-6.73003	3.99529
y	26.88872	-25.58258	1.30614
z	12.63707	-10.45479	2.18227
μ [Debye]			12.03821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10459889	Eh
Final Single Point Energy	-2161.1379291
CPCM Dielectric	-0.05144406	Eh
Nuclear Repulsion	3425.66714199	Eh
Dispersion correction	-0.033330216	Eh

Report data

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