tefuryltrione_CONF17_octanol

Title:	tefuryltrione_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376550
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_CONF17_octanol
Cl	0.770414	-0.817541	2.176467
S	-3.962240	-0.845315	-0.709755
O	-1.816565	3.180807	-0.695921
O	-2.248227	1.441707	1.480837
O	1.817872	0.770677	-0.635281
O	4.553088	-2.966648	0.049512
O	2.117780	-3.303085	-0.366728
O	-4.288130	-1.387093	-2.027156
O	-4.592396	-1.466660	0.452452
C	-1.277093	3.436875	0.595217
C	0.043327	4.198131	0.377741
C	0.028087	4.526507	-1.114360
C	-0.808053	3.388462	-1.668885
C	-1.030746	2.142403	1.341735
C	3.046471	-1.163525	-0.136286
C	5.089987	0.501719	0.934164
C	4.054781	1.165821	0.047078
C	5.501533	-0.836009	0.345776
C	2.869281	0.283394	-0.255382
C	4.315234	-1.691534	0.074022
C	1.942440	-2.084118	-0.285338
C	-1.496094	-0.702327	0.677316
C	-2.138690	0.075683	1.806921
C	0.518733	-1.625360	-0.357720
C	-2.173787	-0.990057	-0.519282
C	-0.149425	-1.058251	0.724222
C	-0.185593	-1.881539	-1.518158
C	-1.530680	-1.569045	-1.599727
C	-4.378957	0.877194	-0.754757
H	-2.006315	4.045370	1.140679
H	0.116385	5.082842	1.008756
H	0.898193	3.557831	0.612479
H	1.025160	4.569581	-1.551909
H	-0.463541	5.483738	-1.300108
H	-1.289725	3.616291	-2.621493
H	-0.198065	2.486836	-1.809433
H	-0.290692	1.561473	0.781869
H	-0.594003	2.365248	2.324508
H	5.964517	1.143585	1.039007
H	4.684389	0.350896	1.937623
H	4.506077	1.434213	-0.915574
H	3.685389	2.094848	0.485068
H	6.182785	-1.377861	1.004448
H	6.033775	-0.690842	-0.602091
H	-1.583691	-0.068512	2.736784
H	-3.148859	-0.281551	1.996667
H	0.311284	-2.331851	-2.367218
H	-2.066973	-1.793469	-2.509850
H	-5.442974	0.915540	-0.992491
H	-3.811078	1.366438	-1.542125
H	-4.197754	1.353955	0.201976
H	3.693966	-3.439163	-0.153066

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	1.735817
S2	C25	1.804382
S2	O9	1.460784
S2	C29	1.772771
S2	O8	1.461257
O3	C10	1.422546
O3	C13	1.416643
O4	C14	1.411589
O4	C23	1.408670
O5	C19	1.219520
O6	C20	1.297340
O6	H52	1.001199
O7	C21	1.234200
C10	C14	1.514475
C10	H30	1.095244
C10	C11	1.539583
C11	C12	1.527884
C11	H31	1.089142
C11	H32	1.093564
C12	H33	1.089706
C12	C13	1.517160
C12	H34	1.092013
C13	H36	1.097619
C13	H35	1.091502
C14	H38	1.098293
C14	H37	1.094810
C15	C19	1.462585
C15	C20	1.390245
C15	C21	1.445196
C16	H40	1.092789
C16	H39	1.089856
C16	C17	1.516445
C16	C18	1.518251
C17	C19	1.508499
C17	H42	1.091502
C17	H41	1.096541
C18	H43	1.091584
C18	C20	1.487642
C18	H44	1.096726
C21	C24	1.497545
C22	C26	1.393700
C22	C23	1.514674
C22	C25	1.404957
C23	H45	1.092457
C23	H46	1.088146
C24	C26	1.392353
C24	C27	1.381419
C25	C28	1.384260
C27	C28	1.383317
C27	H47	1.081929
C28	H48	1.079954
C29	H51	1.084193
C29	H49	1.090926
C29	H50	1.087104

Solvation input


CPCM Dielectric	-0.04440879Eh
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	-2161.10540020	Eh
Nuclear Repulsion	3451.85198690	Eh
Electronic Energy	-5612.95738710	Eh
One Electron Energy	-9834.52241280	Eh
Two Electron Energy	4221.56502571	Eh
Potential Energy	-4315.15400184	Eh
Kinetic Energy	2154.04860164	Eh
Virial Ratio	2.00327606
Dispersion correction	-0.033854513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.82577	-5.91454	4.91123
y	30.57069	-28.15752	2.41317
z	-4.41218	4.85042	0.43824
μ [Debye]			13.95344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.1054002	Eh
Final Single Point Energy	-2161.13925471
CPCM Dielectric	-0.04440879	Eh
Nuclear Repulsion	3451.8519869	Eh
Dispersion correction	-0.033854513	Eh

Report data

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