tefuryltrione_CONF534_octanol

Title:	tefuryltrione_CONF534_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376479
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_CONF534_octanol
Cl	0.715939	0.120826	-1.793386
S	-4.053115	-1.463052	0.477068
O	-1.202036	5.165416	-0.658105
O	-1.694319	1.604805	-0.453365
O	1.374332	-0.064622	1.493386
O	4.588263	-2.610459	-0.799945
O	2.196636	-3.194412	-1.063762
O	-4.764830	-1.198942	-0.770989
O	-4.450977	-2.634192	1.254188
C	-1.136570	3.859982	-0.093238
C	0.340351	3.586337	0.195512
C	0.905936	4.993317	0.348865
C	0.089893	5.757249	-0.678810
C	-1.768895	2.874059	-1.058687
C	2.881983	-1.370906	0.246357
C	4.941741	-0.020419	1.729861
C	3.622034	0.698148	1.511031
C	5.335138	-0.792611	0.483897
C	2.518225	-0.248501	1.118384
C	4.220337	-1.628532	-0.037628
C	1.888972	-2.224010	-0.363609
C	-1.597610	-0.705374	-0.652614
C	-2.180146	0.550001	-1.247429
C	0.424245	-1.984200	-0.176785
C	-2.295407	-1.614159	0.150767
C	-0.231828	-0.932192	-0.799611
C	-0.308530	-2.882789	0.577365
C	-1.668113	-2.697782	0.746450
C	-4.183704	-0.043704	1.533453
H	-1.709975	3.854585	0.843397
H	0.485562	2.959076	1.074625
H	0.811243	3.080764	-0.652003
H	1.977660	5.050309	0.158544
H	0.722081	5.379736	1.354098
H	-0.005512	6.822063	-0.454662
H	0.537610	5.666321	-1.676586
H	-2.810955	3.151882	-1.268571
H	-1.225381	2.885172	-2.014447
H	5.724237	0.695710	1.979460
H	4.855848	-0.704629	2.577275
H	3.725876	1.427312	0.697705
H	3.311873	1.251570	2.397888
H	6.204931	-1.428383	0.658395
H	5.613901	-0.099139	-0.318863
H	-3.270618	0.540403	-1.274426
H	-1.854261	0.646399	-2.290290
H	0.182538	-3.720434	1.054672
H	-2.224434	-3.398352	1.352013
H	-5.242664	0.093098	1.756127
H	-3.795313	0.846007	1.043222
H	-3.634011	-0.231327	2.453670
H	3.759543	-3.093044	-1.102634

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	1.730520
S2	O8	1.460801
S2	C25	1.794113
S2	C29	1.774134
S2	O9	1.460746
O3	C10	1.423910
O3	C13	1.421188
O4	C14	1.408184
O4	C23	1.406832
O5	C19	1.217756
O6	C20	1.296409
O6	H52	1.005627
O7	C21	1.235537
C10	C11	1.529560
C10	H30	1.098229
C10	C14	1.517884
C11	H31	1.089671
C11	C12	1.524138
C11	H32	1.093446
C12	H33	1.089983
C12	H34	1.092527
C12	C13	1.518431
C13	H35	1.092325
C13	H36	1.097395
C14	H38	1.099549
C14	H37	1.098693
C15	C20	1.392196
C15	C19	1.467155
C15	C21	1.444270
C16	C17	1.518503
C16	H39	1.089697
C16	H40	1.092534
C16	C18	1.517718
C17	H42	1.090409
C17	H41	1.097252
C17	C19	1.506224
C18	C20	1.487795
C18	H43	1.091419
C18	H44	1.096830
C21	C24	1.495940
C22	C26	1.392270
C22	C25	1.399368
C22	C23	1.506360
C23	H45	1.090848
C23	H46	1.096838
C24	C26	1.387467
C24	C27	1.383172
C25	C28	1.386569
C27	C28	1.382492
C27	H47	1.081951
C28	H48	1.080277
C29	H51	1.088193
C29	H49	1.090731
C29	H50	1.087548

Solvation input


CPCM Dielectric	-0.04886970Eh
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	-2161.10737347	Eh
Nuclear Repulsion	3371.12117129	Eh
Electronic Energy	-5532.22854477	Eh
One Electron Energy	-9672.61075842	Eh
Two Electron Energy	4140.38221365	Eh
Potential Energy	-4315.15778899	Eh
Kinetic Energy	2154.05041551	Eh
Virial Ratio	2.00327613
Dispersion correction	-0.031056379	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.12278	-6.87163	4.25115
y	29.34568	-27.61307	1.73261
z	10.82574	-9.63503	1.19071
μ [Debye]			12.05466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10737347	Eh
Final Single Point Energy	-2161.13842985
CPCM Dielectric	-0.0488697	Eh
Nuclear Repulsion	3371.12117129	Eh
Dispersion correction	-0.031056379	Eh

Report data

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