tefuryltrione_CONF24_octanol

Title:	tefuryltrione_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376537
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_CONF24_octanol
Cl	0.926831	-0.476155	-2.125142
S	-4.029831	-1.015165	0.301198
O	0.143988	4.384150	-0.459515
O	-2.073176	1.644725	-1.212955
O	1.536262	0.343731	1.250309
O	4.573125	-2.842978	-0.343262
O	2.139906	-3.423156	-0.234954
O	-4.614455	-1.079194	-1.035853
O	-4.513226	-1.971432	1.294569
C	-1.088095	3.671531	-0.438592
C	-1.531890	3.643368	1.023610
C	-0.206790	3.732321	1.772392
C	0.596062	4.645804	0.863002
C	-0.831728	2.292879	-1.028862
C	2.935127	-1.281500	0.304838
C	5.081453	0.503962	1.007215
C	3.720717	1.095045	0.673481
C	5.383351	-0.686403	0.115096
C	2.629219	0.067326	0.786769
C	4.247922	-1.644680	0.035268
C	1.892525	-2.250470	0.056126
C	-1.466343	-0.666432	-0.841421
C	-2.002787	0.370624	-1.808493
C	0.447378	-1.860708	0.104598
C	-2.245776	-1.235808	0.179934
C	-0.122358	-1.033885	-0.858856
C	-0.356399	-2.397829	1.090326
C	-1.704990	-2.091962	1.125158
C	-4.265755	0.610823	0.967047
H	-1.813658	4.197482	-1.069443
H	-2.154736	4.512461	1.246510
H	-2.109179	2.753283	1.274585
H	0.265223	2.751824	1.855550
H	-0.310627	4.136688	2.779157
H	0.424582	5.698950	1.116276
H	1.672461	4.464199	0.914037
H	-0.312612	2.400207	-1.989988
H	-0.175889	1.724644	-0.357572
H	5.858089	1.258495	0.884041
H	5.102954	0.194216	2.054761
H	3.716329	1.457869	-0.361453
H	3.483158	1.943472	1.315676
H	6.279054	-1.217481	0.442033
H	5.579774	-0.350569	-0.910595
H	-3.010360	0.116393	-2.124346
H	-1.392787	0.394682	-2.714941
H	0.065760	-3.052117	1.841574
H	-2.321671	-2.528266	1.897172
H	-3.902188	1.361939	0.272564
H	-3.747542	0.688014	1.920777
H	-5.338576	0.734954	1.120969
H	3.739145	-3.394365	-0.386072

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	1.736474
S2	C29	1.772809
S2	O9	1.461131
S2	O8	1.460681
S2	C25	1.801733
O3	C13	1.421930
O3	C10	1.423479
O4	C14	1.412511
O4	C23	1.408174
O5	C19	1.218944
O6	C20	1.298060
O6	H52	1.000691
O7	C21	1.233336
C10	C14	1.521455
C10	H30	1.095919
C10	C11	1.528326
C11	C12	1.524624
C11	H31	1.092220
C11	H32	1.090185
C12	H34	1.089895
C12	H33	1.091369
C12	C13	1.518556
C13	H36	1.092804
C13	H35	1.096663
C14	H37	1.097617
C14	H38	1.097108
C15	C19	1.464639
C15	C21	1.444915
C15	C20	1.388524
C16	H40	1.092592
C16	H39	1.089796
C16	C17	1.520645
C16	C18	1.517889
C17	C19	1.503465
C17	H41	1.096699
C17	H42	1.090265
C18	H43	1.091428
C18	C20	1.487907
C18	H44	1.097000
C21	C24	1.497569
C22	C26	1.393421
C22	C23	1.516076
C22	C25	1.405301
C23	H46	1.092853
C23	H45	1.086094
C24	C26	1.391574
C24	C27	1.380658
C25	C28	1.385243
C27	C28	1.383281
C27	H47	1.081982
C28	H48	1.080121
C29	H51	1.090892
C29	H50	1.088165
C29	H49	1.085662

Solvation input


CPCM Dielectric	-0.04439843Eh
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	-2161.10494515	Eh
Nuclear Repulsion	3431.99768510	Eh
Electronic Energy	-5593.10263025	Eh
One Electron Energy	-9793.88125983	Eh
Two Electron Energy	4200.77862958	Eh
Potential Energy	-4315.15367949	Eh
Kinetic Energy	2154.04873434	Eh
Virial Ratio	2.00327579
Dispersion correction	-0.033530328	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.74879	-4.01615	3.73264
y	29.00990	-27.19473	1.81517
z	13.39466	-12.04906	1.34560
μ [Debye]			11.09054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10494515	Eh
Final Single Point Energy	-2161.13847548
CPCM Dielectric	-0.04439843	Eh
Nuclear Repulsion	3431.9976851	Eh
Dispersion correction	-0.033530328	Eh

Report data

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