tefuryltrione_CONF90_octanol

Title:	tefuryltrione_CONF90_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376437
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_CONF90_octanol
Cl	1.217222	-0.394272	-2.192981
S	-3.613360	-0.360920	0.574389
O	-1.508863	3.785266	1.152192
O	-1.755435	1.919688	-1.016773
O	1.937489	-0.023564	1.196948
O	4.546810	-3.461277	-0.651050
O	2.071170	-3.636715	-0.770736
O	-4.259581	0.265742	-0.573572
O	-4.311201	-1.472531	1.218939
C	-0.787777	3.893551	-0.071557
C	-1.617116	4.815847	-0.978336
C	-3.001056	4.795620	-0.337415
C	-2.646915	4.631594	1.128783
C	-0.532327	2.515128	-0.641149
C	3.134637	-1.764361	0.165705
C	5.467033	-0.554706	1.335923
C	4.278548	0.333153	1.009224
C	5.657786	-1.601048	0.253008
C	3.012380	-0.460999	0.826815
C	4.391527	-2.306395	-0.082023
C	1.978376	-2.511835	-0.270615
C	-1.159942	-0.419180	-0.855702
C	-1.615293	0.724098	-1.738798
C	0.596727	-1.954928	-0.129223
C	-1.963026	-0.956439	0.162623
C	0.117653	-0.961996	-0.975318
C	-0.242023	-2.489732	0.828071
C	-1.522376	-1.989541	0.975544
C	-3.302800	0.872838	1.808389
H	0.197814	4.332853	0.125938
H	-1.206854	5.827124	-0.953409
H	-1.617483	4.492456	-2.019287
H	-3.589531	3.947524	-0.691331
H	-3.572646	5.704334	-0.525421
H	-2.412666	5.602972	1.583646
H	-3.438183	4.168395	1.722222
H	0.132434	2.622316	-1.508560
H	0.001365	1.902664	0.098555
H	6.371570	0.046237	1.428342
H	5.311686	-1.044299	2.300397
H	4.463208	0.866593	0.068682
H	4.115476	1.088134	1.778649
H	6.413617	-2.337988	0.530378
H	6.010283	-1.128314	-0.671976
H	-2.581724	0.493299	-2.179095
H	-0.919161	0.853470	-2.570544
H	0.106190	-3.280246	1.479729
H	-2.162054	-2.409510	1.738471
H	-2.791859	0.418159	2.655071
H	-4.272212	1.258195	2.127578
H	-2.699221	1.673778	1.390317
H	3.635693	-3.835997	-0.844914

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	1.736106
S2	C29	1.772389
S2	O9	1.462226
S2	O8	1.458808
S2	C25	1.802164
O3	C10	1.424518
O3	C13	1.418443
O4	C14	1.411253
O4	C23	1.403708
O5	C19	1.218088
O6	C20	1.296787
O6	H52	1.004058
O7	C21	1.234539
C10	C14	1.513189
C10	C11	1.536451
C10	H30	1.096987
C11	C12	1.525280
C11	H32	1.090028
C11	H31	1.091612
C12	C13	1.517253
C12	H33	1.091250
C12	H34	1.089873
C13	H35	1.097883
C13	H36	1.092167
C14	H38	1.098682
C14	H37	1.098088
C15	C20	1.391022
C15	C21	1.444310
C15	C19	1.466549
C16	H40	1.092723
C16	C17	1.519053
C16	H39	1.089890
C16	C18	1.517868
C17	C19	1.505700
C17	H42	1.090231
C17	H41	1.096940
C18	C20	1.487673
C18	H43	1.091465
C18	H44	1.096963
C21	C24	1.496359
C22	C23	1.514691
C22	C25	1.403772
C22	C26	1.393272
C23	H46	1.092309
C23	H45	1.086793
C24	C27	1.380554
C24	C26	1.389713
C25	C28	1.386475
C27	H47	1.082046
C27	C28	1.382477
C28	H48	1.080564
C29	H51	1.086553
C29	H49	1.088423
C29	H50	1.090936

Solvation input


CPCM Dielectric	-0.04653806Eh
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	-2161.10708781	Eh
Nuclear Repulsion	3401.69774560	Eh
Electronic Energy	-5562.80483341	Eh
One Electron Energy	-9734.47848681	Eh
Two Electron Energy	4171.67365339	Eh
Potential Energy	-4315.16029182	Eh
Kinetic Energy	2154.05320401	Eh
Virial Ratio	2.00327470
Dispersion correction	-0.032811360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.42148	1.07547	4.49695
y	28.94200	-27.51200	1.43000
z	10.21864	-9.68363	0.53502
μ [Debye]			12.07120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10708781	Eh
Final Single Point Energy	-2161.13989917
CPCM Dielectric	-0.04653806	Eh
Nuclear Repulsion	3401.6977456	Eh
Dispersion correction	-0.032811360	Eh

Report data

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