tefuryltrione_CONF9_octanol

Title:	tefuryltrione_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376438
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_CONF9_octanol
Cl	0.933622	-0.768970	2.121625
S	-3.914216	-0.734222	-0.589880
O	-2.046502	3.589445	-0.471766
O	-2.195781	1.471925	1.415211
O	1.781272	0.602637	-0.888860
O	4.583986	-3.016182	0.080249
O	2.146695	-3.427441	-0.326810
O	-4.416149	-1.704748	-1.561372
O	-4.565803	-0.689430	0.715358
C	-1.351918	3.614830	0.760001
C	-0.083278	4.412947	0.461568
C	0.216334	4.063340	-1.003738
C	-1.092250	3.435935	-1.511539
C	-1.010078	2.222822	1.260784
C	3.042886	-1.262310	-0.237079
C	5.020786	0.505153	0.769093
C	3.986017	1.099593	-0.166725
C	5.479137	-0.845823	0.249372
C	2.833850	0.169463	-0.450451
C	4.318887	-1.746982	0.017573
C	1.953304	-2.209632	-0.302392
C	-1.406611	-0.702364	0.738098
C	-1.976274	0.152766	1.852620
C	0.525854	-1.760733	-0.325792
C	-2.151849	-1.061845	-0.397113
C	-0.069077	-1.095429	0.742307
C	-0.247631	-2.100354	-1.419364
C	-1.586150	-1.756892	-1.454130
C	-3.995816	0.869558	-1.338718
H	-1.998811	4.112037	1.488281
H	-0.281507	5.479032	0.576832
H	0.739463	4.162662	1.132518
H	1.041973	3.357775	-1.089353
H	0.488571	4.949395	-1.576302
H	-1.485505	3.927873	-2.402748
H	-0.948824	2.377123	-1.756920
H	-0.315036	1.731413	0.566921
H	-0.488904	2.317876	2.222507
H	5.875056	1.175228	0.861730
H	4.597666	0.387750	1.769661
H	4.448578	1.340715	-1.131164
H	3.579720	2.034690	0.223576
H	6.172442	-1.333119	0.937424
H	6.012955	-0.729067	-0.701510
H	-1.312562	0.135803	2.719293
H	-2.929899	-0.242030	2.187887
H	0.191661	-2.630649	-2.253806
H	-2.175863	-2.041098	-2.313852
H	-5.051539	1.087511	-1.508453
H	-3.468544	0.852765	-2.290967
H	-3.566252	1.613388	-0.674655
H	3.740097	-3.519982	-0.103743

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	1.736231
S2	O9	1.459527
S2	C25	1.802896
S2	O8	1.462072
S2	C29	1.771871
O3	C13	1.419609
O3	C10	1.414334
O4	C14	1.411944
O4	C23	1.407015
O5	C19	1.219739
O6	C20	1.298104
O6	H52	0.999908
O7	C21	1.233311
C10	C11	1.528234
C10	C14	1.518330
C10	H30	1.093653
C11	H32	1.090743
C11	C12	1.535941
C11	H31	1.090467
C12	H34	1.089512
C12	H33	1.089418
C12	C13	1.537495
C13	H36	1.096296
C13	H35	1.091286
C14	H38	1.097984
C14	H37	1.098186
C15	C20	1.388500
C15	C21	1.445294
C15	C19	1.462600
C16	C17	1.516529
C16	H40	1.092680
C16	H39	1.089660
C16	C18	1.518332
C17	H42	1.091704
C17	H41	1.096469
C17	C19	1.507691
C18	H44	1.096709
C18	C20	1.487279
C18	H43	1.091579
C21	C24	1.496553
C22	C23	1.515890
C22	C25	1.404746
C22	C26	1.394100
C23	H45	1.091752
C23	H46	1.085204
C24	C26	1.391908
C24	C27	1.381854
C25	C28	1.385782
C27	C28	1.382320
C27	H47	1.081889
C28	H48	1.080582
C29	H49	1.091267
C29	H50	1.088612
C29	H51	1.085720

Solvation input


CPCM Dielectric	-0.04548600Eh
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	-2161.10523129	Eh
Nuclear Repulsion	3456.06858873	Eh
Electronic Energy	-5617.17382002	Eh
One Electron Energy	-9842.46411249	Eh
Two Electron Energy	4225.29029247	Eh
Potential Energy	-4315.16006836	Eh
Kinetic Energy	2154.05483707	Eh
Virial Ratio	2.00327308
Dispersion correction	-0.034246252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.12624	-5.91957	5.20668
y	29.60414	-27.70261	1.90153
z	-6.47954	6.21680	-0.26274
μ [Debye]			14.10511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10523129	Eh
Final Single Point Energy	-2161.13947754
CPCM Dielectric	-0.045486	Eh
Nuclear Repulsion	3456.06858873	Eh
Dispersion correction	-0.034246252	Eh

Report data

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