tefuryltrione_CONF428_octanol

Title:	tefuryltrione_CONF428_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376501
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_CONF428_octanol
Cl	0.908121	-0.404441	-2.167127
S	-3.863326	-0.775936	0.609778
O	-1.867993	3.538097	1.134247
O	-1.357689	1.572822	-1.902896
O	1.793348	0.268616	1.278013
O	4.587623	-2.971041	-0.623187
O	2.129119	-3.409179	-0.464189
O	-4.211563	-1.349901	1.906513
O	-4.125624	0.646667	0.409886
C	-1.161827	2.616592	0.307568
C	0.265352	3.153221	0.207320
C	0.061012	4.651085	0.400153
C	-1.051820	4.662608	1.431947
C	-1.871696	2.571118	-1.043157
C	3.070417	-1.357109	0.175713
C	5.138876	0.572664	-0.098229
C	4.070188	0.851014	0.942065
C	5.536637	-0.892134	-0.058742
C	2.873040	-0.056042	0.814641
C	4.347595	-1.777611	-0.173834
C	1.964021	-2.247104	-0.083967
C	-1.405626	-0.589653	-0.762497
C	-1.976608	0.314787	-1.839653
C	0.545243	-1.797281	0.079950
C	-2.125663	-1.124965	0.314025
C	-0.063307	-0.960611	-0.845531
C	-0.207064	-2.318150	1.116905
C	-1.540272	-1.978741	1.238328
C	-4.713633	-1.705709	-0.640751
H	-1.185826	1.629362	0.780877
H	0.880613	2.752035	1.013757
H	0.746010	2.889906	-0.735428
H	-0.262743	5.128539	-0.527569
H	0.956045	5.168126	0.745096
H	-0.639582	4.573845	2.444926
H	-1.665851	5.565816	1.401433
H	-2.948798	2.447485	-0.897232
H	-1.727733	3.525422	-1.560233
H	4.766284	0.824904	-1.094018
H	6.013218	1.197682	0.082253
H	3.725930	1.885640	0.902373
H	4.481262	0.698526	1.947309
H	6.035712	-1.125567	0.889886
H	6.243316	-1.145287	-0.851186
H	-3.056122	0.426206	-1.741816
H	-1.808575	-0.170492	-2.804764
H	0.247580	-2.981373	1.840856
H	-2.113348	-2.388886	2.056808
H	-4.486891	-2.763442	-0.522300
H	-4.422901	-1.370967	-1.634278
H	-5.782223	-1.538578	-0.498418
H	3.724188	-3.476449	-0.644242

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	1.731939
S2	C25	1.796876
S2	O8	1.460215
S2	C29	1.775196
S2	O9	1.460327
O3	C13	1.421017
O3	C10	1.425216
O4	C14	1.414196
O4	C23	1.403464
O5	C19	1.218955
O6	C20	1.297616
O6	H52	1.000700
O7	C21	1.233793
C10	C14	1.526578
C10	H30	1.095089
C10	C11	1.528025
C11	C12	1.523987
C11	H32	1.090477
C11	H31	1.090796
C12	H34	1.089679
C12	H33	1.092450
C12	C13	1.517606
C13	H35	1.097245
C13	H36	1.092589
C14	H38	1.094892
C14	H37	1.093951
C15	C19	1.462861
C15	C21	1.443481
C15	C20	1.389312
C16	H39	1.092724
C16	H40	1.089814
C16	C17	1.517163
C16	C18	1.518356
C17	C19	1.507366
C17	H41	1.091119
C17	H42	1.096700
C18	H43	1.097024
C18	C20	1.486989
C18	H44	1.091535
C21	C24	1.497378
C22	C26	1.395107
C22	C23	1.517991
C22	C25	1.401396
C23	H45	1.089650
C23	H46	1.093238
C24	C26	1.388116
C24	C27	1.382948
C25	C28	1.387787
C27	C28	1.381081
C27	H47	1.081975
C28	H48	1.080067
C29	H51	1.090906
C29	H50	1.087967
C29	H49	1.088229

Solvation input


CPCM Dielectric	-0.05259683Eh
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	-2161.10269016	Eh
Nuclear Repulsion	3442.68434320	Eh
Electronic Energy	-5603.78703336	Eh
One Electron Energy	-9817.01794823	Eh
Two Electron Energy	4213.23091486	Eh
Potential Energy	-4315.15517364	Eh
Kinetic Energy	2154.05248349	Eh
Virial Ratio	2.00327300
Dispersion correction	-0.033612427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.70194	-2.51235	3.18959
y	21.56523	-22.47051	-0.90528
z	3.98165	-5.39212	-1.41047
μ [Debye]			9.15840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10269016	Eh
Final Single Point Energy	-2161.13630259
CPCM Dielectric	-0.05259683	Eh
Nuclear Repulsion	3442.6843432	Eh
Dispersion correction	-0.033612427	Eh

Report data

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