tefuryltrione_CONF203_octanol

Title:	tefuryltrione_CONF203_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376542
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_CONF203_octanol
Cl	0.802315	0.178652	1.539926
S	-4.087578	-1.460578	-0.397705
O	-0.793380	4.863244	1.299131
O	-1.769937	1.611000	-0.033116
O	1.470265	-0.200875	-1.720625
O	4.547744	-2.698679	0.785527
O	2.140029	-3.313256	0.867478
O	-4.535291	-2.676266	-1.071798
O	-4.670595	-1.149965	0.905447
C	-0.586499	3.494654	0.960184
C	0.601924	3.469062	-0.001747
C	0.545835	4.856379	-0.631647
C	0.068729	5.699481	0.537877
C	-1.876678	2.970690	0.333983
C	2.894434	-1.436427	-0.319680
C	4.839144	0.612669	-0.645934
C	3.715101	0.560722	-1.663231
C	5.333031	-0.791487	-0.347044
C	2.584965	-0.349664	-1.251830
C	4.210987	-1.680934	0.054878
C	1.867984	-2.295839	0.222717
C	-1.558985	-0.636118	0.494358
C	-2.103398	0.683336	0.977491
C	0.413185	-2.000708	0.041369
C	-2.306155	-1.579835	-0.220552
C	-0.196181	-0.893026	0.617496
C	-0.364457	-2.912401	-0.650103
C	-1.724875	-2.705164	-0.782307
C	-4.356083	-0.102102	-1.509497
H	-0.369175	2.937024	1.877441
H	1.535084	3.341150	0.551881
H	0.541338	2.657141	-0.726899
H	-0.172451	4.885809	-1.454277
H	1.507670	5.190942	-1.020527
H	0.917548	6.025829	1.152335
H	-0.480840	6.592843	0.232192
H	-2.721694	3.135751	1.014790
H	-2.091203	3.524935	-0.585108
H	5.660560	1.222297	-1.021117
H	4.489217	1.082836	0.276182
H	4.097736	0.187689	-2.620924
H	3.301073	1.550964	-1.859800
H	6.089611	-0.799840	0.440000
H	5.802497	-1.228624	-1.236383
H	-1.657930	0.940271	1.942846
H	-3.180872	0.653648	1.143718
H	0.090438	-3.786563	-1.096999
H	-2.318631	-3.425322	-1.326277
H	-3.992993	0.830386	-1.085624
H	-5.432210	-0.034853	-1.676171
H	-3.850094	-0.306458	-2.451774
H	3.716611	-3.227492	0.978547

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	1.731001
S2	C25	1.794178
S2	O9	1.461025
S2	C29	1.775847
S2	O8	1.460392
O3	C13	1.421982
O3	C10	1.425035
O4	C23	1.411766
O4	C14	1.412414
O5	C19	1.218385
O6	C20	1.297327
O6	H52	1.003834
O7	C21	1.234853
C10	H30	1.095236
C10	C14	1.526836
C10	C11	1.529155
C11	C12	1.524654
C11	H31	1.092544
C11	H32	1.090290
C12	H34	1.090086
C12	C13	1.518630
C12	H33	1.092484
C13	H36	1.092504
C13	H35	1.097522
C14	H38	1.094503
C14	H37	1.097632
C15	C20	1.390464
C15	C19	1.464831
C15	C21	1.444432
C16	H40	1.092613
C16	C17	1.516926
C16	H39	1.089556
C16	C18	1.518194
C17	H41	1.096695
C17	H42	1.091163
C17	C19	1.508397
C18	C20	1.487158
C18	H44	1.096545
C18	H43	1.091751
C21	C24	1.495470
C22	C23	1.506905
C22	C25	1.399986
C22	C26	1.392264
C23	H45	1.093786
C23	H46	1.090625
C24	C27	1.383490
C24	C26	1.389319
C25	C28	1.385576
C27	H47	1.082037
C27	C28	1.382448
C28	H48	1.080313
C29	H51	1.088886
C29	H50	1.091033
C29	H49	1.086755

Solvation input


CPCM Dielectric	-0.04911242Eh
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	-2161.10446139	Eh
Nuclear Repulsion	3391.75612277	Eh
Electronic Energy	-5552.86058416	Eh
One Electron Energy	-9713.81702014	Eh
Two Electron Energy	4160.95643598	Eh
Potential Energy	-4315.15752799	Eh
Kinetic Energy	2154.05306660	Eh
Virial Ratio	2.00327355
Dispersion correction	-0.031993347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.97272	-6.06354	3.90918
y	29.98649	-28.07869	1.90780
z	-10.26034	8.73267	-1.52767
μ [Debye]			11.71853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10446139	Eh
Final Single Point Energy	-2161.13645473
CPCM Dielectric	-0.04911242	Eh
Nuclear Repulsion	3391.75612277	Eh
Dispersion correction	-0.031993347	Eh

Report data

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