tefuryltrione_CONF304_octanol

Title:	tefuryltrione_CONF304_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376522
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_CONF304_octanol
Cl	1.256545	0.367665	-1.501022
S	-3.830458	-0.953845	0.305798
O	-1.469621	4.102251	-1.672413
O	-2.102279	1.761107	0.091472
O	1.655697	-0.494111	1.843881
O	4.702255	-2.840487	-0.839829
O	2.263796	-3.187986	-1.189849
O	-4.378765	-0.029549	-0.681584
O	-4.445815	-2.277563	0.396472
C	-2.096902	4.169045	-0.395024
C	-0.975623	4.434280	0.626769
C	0.303260	4.157900	-0.158733
C	-0.123085	4.528024	-1.567204
C	-2.894435	2.905274	-0.141703
C	3.081215	-1.624863	0.357992
C	5.167601	0.127576	1.182346
C	3.958659	0.014208	2.091538
C	5.557246	-1.243286	0.659945
C	2.790050	-0.682248	1.440965
C	4.397589	-1.931470	0.033491
C	2.031929	-2.279212	-0.387340
C	-1.225487	-0.299604	-0.595160
C	-1.700385	1.053668	-1.057944
C	0.598794	-1.881659	-0.228292
C	-2.072519	-1.226328	0.031878
C	0.109939	-0.675441	-0.717388
C	-0.274436	-2.778752	0.355126
C	-1.611213	-2.451577	0.487056
C	-3.907625	-0.222106	1.920996
H	-2.819520	4.996757	-0.387242
H	-1.003451	5.476795	0.949354
H	-1.067760	3.817709	1.521545
H	0.582832	3.103516	-0.102769
H	1.152980	4.746756	0.187229
H	-0.043876	5.612439	-1.723022
H	0.460858	4.036109	-2.347779
H	-3.493137	3.059831	0.760258
H	-3.597747	2.735800	-0.966741
H	4.944317	0.790423	0.342868
H	6.005236	0.569256	1.721635
H	3.623343	0.991541	2.441800
H	4.219870	-0.564627	2.985697
H	5.916129	-1.876587	1.480301
H	6.369674	-1.187901	-0.067001
H	-2.520953	0.943369	-1.771172
H	-0.900207	1.566466	-1.587601
H	0.086527	-3.729097	0.725115
H	-2.279295	-3.163253	0.950728
H	-3.357244	0.713639	1.936759
H	-3.491391	-0.917771	2.647755
H	-4.960616	-0.044265	2.144218
H	3.847742	-3.242789	-1.178387

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	1.736910
S2	O9	1.462571
S2	C25	1.799897
S2	O8	1.459413
S2	C29	1.774898
O3	C13	1.416161
O3	C10	1.424663
O4	C23	1.408242
O4	C14	1.411028
O5	C19	1.218398
O6	C20	1.296850
O6	H52	1.003325
O7	C21	1.234363
C10	C14	1.515700
C10	H30	1.098792
C10	C11	1.540025
C11	H32	1.090538
C11	H31	1.091638
C11	C12	1.526087
C12	H34	1.090167
C12	H33	1.092254
C12	C13	1.517416
C13	H35	1.098412
C13	H36	1.091910
C14	H37	1.093556
C14	H38	1.097295
C15	C20	1.390018
C15	C19	1.464968
C15	C21	1.443847
C16	C17	1.516912
C16	H40	1.089746
C16	H39	1.092678
C16	C18	1.517890
C17	H42	1.096723
C17	H41	1.091009
C17	C19	1.507960
C18	C20	1.486891
C18	H43	1.096746
C18	H44	1.091585
C21	C24	1.495734
C22	C23	1.506998
C22	C25	1.403374
C22	C26	1.392679
C23	H46	1.088018
C23	H45	1.092791
C24	C26	1.390380
C24	C27	1.381189
C25	C28	1.386083
C27	C28	1.382542
C27	H47	1.081823
C28	H48	1.080652
C29	H49	1.085719
C29	H51	1.090984
C29	H50	1.088751

Solvation input


CPCM Dielectric	-0.04714538Eh
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	-2161.10526670	Eh
Nuclear Repulsion	3397.29327023	Eh
Electronic Energy	-5558.39853694	Eh
One Electron Energy	-9725.79783760	Eh
Two Electron Energy	4167.39930066	Eh
Potential Energy	-4315.16323264	Eh
Kinetic Energy	2154.05796594	Eh
Virial Ratio	2.00327164
Dispersion correction	-0.032174851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.44985	-1.55738	3.89247
y	25.57841	-24.22182	1.35660
z	12.81324	-10.48037	2.33287
μ [Debye]			12.03910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.1052667	Eh
Final Single Point Energy	-2161.13744156
CPCM Dielectric	-0.04714538	Eh
Nuclear Repulsion	3397.29327023	Eh
Dispersion correction	-0.032174851	Eh

Report data

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