tefuryltrione_CONF278_octanol

Title:	tefuryltrione_CONF278_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376525
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_CONF278_octanol
Cl	1.084119	0.620165	1.009765
S	-3.927697	-1.307307	-0.245554
O	-0.887953	3.972022	1.290109
O	-1.378524	1.701972	-0.677862
O	1.665835	-1.029950	-1.913853
O	4.629457	-2.709245	1.308067
O	2.188670	-2.903499	1.699568
O	-4.442018	-2.641514	-0.543565
O	-4.518864	-0.588233	0.880613
C	-0.821968	4.040766	-0.132209
C	-1.175244	5.484318	-0.512874
C	-0.979754	6.247226	0.791415
C	-1.379484	5.196467	1.810428
C	-1.764317	3.054412	-0.797458
C	3.047754	-1.785562	-0.172699
C	5.191386	-0.345331	-1.373938
C	3.981825	-0.638275	-2.241116
C	5.535725	-1.561567	-0.533709
C	2.791164	-1.136639	-1.459860
C	4.354315	-2.037270	0.233914
C	1.976588	-2.230775	0.685511
C	-1.349588	-0.380080	0.371486
C	-1.822616	1.045578	0.488469
C	0.540459	-1.924437	0.395673
C	-2.158413	-1.463595	0.010243
C	0.005154	-0.652402	0.551394
C	-0.299800	-2.972547	0.064579
C	-1.647329	-2.743553	-0.139745
C	-4.084087	-0.332031	-1.721754
H	0.205490	3.801477	-0.431333
H	-0.555162	5.853212	-1.329196
H	-2.218027	5.552590	-0.837366
H	-1.587826	7.149254	0.857430
H	0.065698	6.534225	0.924462
H	-0.944274	5.355947	2.799110
H	-2.470655	5.164958	1.927669
H	-2.787813	3.210205	-0.428346
H	-1.772802	3.269998	-1.869931
H	6.044030	-0.072390	-1.995175
H	4.988062	0.506347	-0.720477
H	4.230098	-1.417583	-2.971459
H	3.674174	0.237545	-2.814342
H	6.351582	-1.359614	0.162523
H	5.869103	-2.386864	-1.174359
H	-1.411460	1.483544	1.401751
H	-2.907669	1.114529	0.586341
H	0.096978	-3.972595	-0.050333
H	-2.287352	-3.569091	-0.415008
H	-3.665056	0.661333	-1.583625
H	-5.149951	-0.250757	-1.938630
H	-3.579262	-0.839253	-2.541572
H	3.759756	-2.986752	1.728335

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	1.730230
S2	O9	1.461095
S2	C25	1.794498
S2	C29	1.776172
S2	O8	1.460632
O3	C10	1.425506
O3	C13	1.418309
O4	C14	1.411465
O4	C23	1.410106
O5	C19	1.218137
O6	C20	1.296556
O6	H52	1.004995
O7	C21	1.235252
C10	H30	1.096542
C10	C14	1.517719
C10	C11	1.534129
C11	C12	1.523619
C11	H32	1.094236
C11	H31	1.089480
C12	C13	1.517322
C12	H33	1.089846
C12	H34	1.092264
C13	H35	1.091940
C13	H36	1.097904
C14	H38	1.093960
C14	H37	1.099117
C15	C20	1.391328
C15	C21	1.442961
C15	C19	1.464146
C16	C17	1.516856
C16	H39	1.089694
C16	H40	1.092569
C16	C18	1.517822
C17	H42	1.091008
C17	C19	1.508775
C17	H41	1.096522
C18	H43	1.091397
C18	C20	1.487033
C18	H44	1.096672
C21	C24	1.496768
C22	C23	1.506632
C22	C25	1.399535
C22	C26	1.393504
C23	H45	1.093137
C23	H46	1.091638
C24	C27	1.383544
C24	C26	1.388839
C25	C28	1.386361
C27	H47	1.082004
C27	C28	1.382035
C28	H48	1.080237
C29	H49	1.086940
C29	H50	1.090737
C29	H51	1.088221

Solvation input


CPCM Dielectric	-0.05106347Eh
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	-2161.10717616	Eh
Nuclear Repulsion	3330.27008886	Eh
Electronic Energy	-5491.37726502	Eh
One Electron Energy	-9592.21777906	Eh
Two Electron Energy	4100.84051404	Eh
Potential Energy	-4315.15990607	Eh
Kinetic Energy	2154.05272991	Eh
Virial Ratio	2.00327496
Dispersion correction	-0.029699616	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.68794	0.41954	3.10748
y	29.92827	-27.72500	2.20328
z	-11.62538	9.53385	-2.09153
μ [Debye]			11.04597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10717616	Eh
Final Single Point Energy	-2161.13687578
CPCM Dielectric	-0.05106347	Eh
Nuclear Repulsion	3330.27008886	Eh
Dispersion correction	-0.029699616	Eh

Report data

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