tefuryltrione_CONF76_octanol

Title:	tefuryltrione_CONF76_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376442
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_CONF76_octanol
Cl	1.026881	1.238418	1.137804
S	-3.949116	-1.019304	0.284235
O	-1.519083	1.557184	-2.013338
O	-1.657455	2.566481	0.824493
O	1.531783	-2.041562	1.900015
O	4.725375	-0.704980	-1.258679
O	2.315887	-0.650696	-1.874150
O	-4.622525	0.266565	0.122521
O	-4.405096	-2.121719	-0.557663
C	-1.738238	2.896562	-1.615967
C	-0.362743	3.587517	-1.680266
C	0.507254	2.614336	-2.489979
C	-0.499587	1.582167	-2.988713
C	-2.449702	2.958908	-0.279771
C	3.023496	-1.217069	0.286724
C	4.982002	-0.993987	2.336339
C	3.785788	-1.882891	2.618713
C	5.466045	-1.211572	0.914719
C	2.671850	-1.719862	1.615807
C	4.357659	-1.038579	-0.060722
C	2.019029	-0.917769	-0.704639
C	-1.401957	0.157097	0.612427
C	-1.944993	1.323933	1.411472
C	0.558292	-0.906532	-0.384006
C	-2.175494	-0.856943	0.036455
C	-0.026098	0.077622	0.399979
C	-0.252374	-1.847058	-0.995769
C	-1.612961	-1.842919	-0.761603
C	-4.090782	-1.528800	1.977456
H	-2.416535	3.383406	-2.334037
H	-0.449049	4.561595	-2.161165
H	0.054386	3.752827	-0.687502
H	1.256194	2.144104	-1.851975
H	1.036263	3.095467	-3.312384
H	-0.905531	1.877855	-3.966468
H	-0.085518	0.577932	-3.090550
H	-2.736836	4.002497	-0.117082
H	-3.378218	2.382972	-0.330376
H	4.710617	0.055124	2.474761
H	5.786964	-1.209455	3.037991
H	3.377838	-1.707198	3.615102
H	4.091114	-2.935499	2.589035
H	5.858185	-2.228612	0.796870
H	6.278368	-0.532237	0.650783
H	-1.467395	1.325978	2.393668
H	-3.014549	1.223397	1.593582
H	0.179206	-2.607504	-1.633050
H	-2.224118	-2.610881	-1.212252
H	-3.548501	-2.461035	2.124163
H	-5.151613	-1.681703	2.180808
H	-3.699675	-0.760954	2.642179
H	3.901453	-0.629829	-1.825609

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	1.732223
S2	C29	1.773881
S2	C25	1.798191
S2	O9	1.460147
S2	O8	1.460510
O3	C10	1.414166
O3	C13	1.411153
O4	C23	1.403976
O4	C14	1.414586
O5	C19	1.218203
O6	H52	1.002948
O6	C20	1.296767
O7	C21	1.235803
C10	C14	1.515087
C10	H30	1.101239
C10	C11	1.540630
C11	H31	1.089743
C11	H32	1.089451
C11	C12	1.536103
C12	H34	1.089811
C12	H33	1.090449
C12	C13	1.525725
C13	H36	1.091014
C13	H35	1.099194
C14	H37	1.094528
C14	H38	1.093803
C15	C21	1.442683
C15	C20	1.390168
C15	C19	1.463871
C16	H40	1.089360
C16	C17	1.516843
C16	C18	1.517447
C16	H39	1.092449
C17	H42	1.096398
C17	H41	1.090909
C17	C19	1.507732
C18	C20	1.486584
C18	H43	1.096372
C18	H44	1.091342
C21	C24	1.495555
C22	C23	1.514882
C22	C25	1.399421
C22	C26	1.394431
C23	H45	1.092160
C23	H46	1.089597
C24	C26	1.387337
C24	C27	1.384205
C25	C28	1.387620
C27	C28	1.380597
C27	H47	1.081973
C28	H48	1.079983
C29	H49	1.088418
C29	H51	1.088305
C29	H50	1.090914

Solvation input


CPCM Dielectric	-0.04770340Eh
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	-2161.10161982	Eh
Nuclear Repulsion	3502.63347782	Eh
Electronic Energy	-5663.73509765	Eh
One Electron Energy	-9937.37602782	Eh
Two Electron Energy	4273.64093017	Eh
Potential Energy	-4315.17535441	Eh
Kinetic Energy	2154.07373459	Eh
Virial Ratio	2.00326260
Dispersion correction	-0.035518735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.17295	-2.68562	3.48733
y	7.12955	-7.45489	-0.32534
z	-0.48019	2.19160	1.71141
μ [Debye]			9.90854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10161982	Eh
Final Single Point Energy	-2161.13713856
CPCM Dielectric	-0.0477034	Eh
Nuclear Repulsion	3502.63347782	Eh
Dispersion correction	-0.035518735	Eh

Report data

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