tefuryltrione_CONF470_gas

Title:	tefuryltrione_CONF470_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376585
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_CONF470_gas
Cl	0.763649	0.086102	-1.737672
S	-4.079099	-1.397331	0.441318
O	-1.130293	5.106653	-0.637679
O	-1.756735	1.576957	-0.488218
O	1.317646	-0.085999	1.547406
O	4.574096	-2.665162	-0.635111
O	2.205281	-3.329674	-0.824288
O	-4.781488	-1.082007	-0.792338
O	-4.505008	-2.532454	1.243561
C	-1.144879	3.802888	-0.084373
C	0.300228	3.473224	0.290360
C	0.880326	4.859816	0.543809
C	0.152284	5.685811	-0.507772
C	-1.749498	2.843667	-1.093254
C	2.841519	-1.370734	0.296249
C	4.745588	0.711649	0.674014
C	3.557631	0.685832	1.618604
C	5.267557	-0.698380	0.456880
C	2.454246	-0.248243	1.164617
C	4.176385	-1.618661	0.021041
C	1.863849	-2.290716	-0.255279
C	-1.589642	-0.727746	-0.682606
C	-2.152320	0.515828	-1.319779
C	0.397684	-2.031245	-0.143812
C	-2.323601	-1.613176	0.110916
C	-0.222044	-0.966068	-0.780669
C	-0.376233	-2.923769	0.576431
C	-1.733461	-2.709387	0.719505
C	-4.099084	0.042434	1.498617
H	-1.772383	3.803429	0.818138
H	0.370307	2.795227	1.139433
H	0.811828	2.992294	-0.548041
H	1.964560	4.903826	0.437399
H	0.631634	5.206343	1.549502
H	0.043249	6.736723	-0.230266
H	0.688621	5.650963	-1.465033
H	-2.761739	3.165598	-1.374456
H	-1.140333	2.839341	-2.009419
H	4.449735	1.142859	-0.285411
H	5.538063	1.346126	1.071645
H	3.123109	1.676890	1.755040
H	3.878896	0.351233	2.611963
H	5.695710	-1.094032	1.385339
H	6.067401	-0.729370	-0.285064
H	-3.236324	0.468496	-1.433747
H	-1.739372	0.624312	-2.330202
H	0.088201	-3.777274	1.051235
H	-2.330741	-3.390686	1.307683
H	-5.144922	0.255886	1.716535
H	-3.635034	0.892198	1.004695
H	-3.567509	-0.188141	2.418615
H	3.750867	-3.205896	-0.849003

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	1.730464
S2	O8	1.454196
S2	C25	1.799313
S2	C29	1.786394
S2	O9	1.453787
O3	C13	1.413260
O3	C10	1.416391
O4	C14	1.403807
O4	C23	1.404983
O5	C19	1.210252
O6	C20	1.297642
O6	H52	1.007893
O7	C21	1.232794
C10	C11	1.528868
C10	H30	1.099221
C10	C14	1.517732
C11	C12	1.524266
C11	H32	1.093592
C11	H31	1.088814
C12	H33	1.090332
C12	H34	1.092404
C12	C13	1.522542
C13	H35	1.092389
C13	H36	1.097825
C14	H37	1.098793
C14	H38	1.100209
C15	C20	1.385307
C15	C19	1.471064
C15	C21	1.451340
C16	H40	1.090270
C16	H39	1.092688
C16	C17	1.517946
C16	C18	1.519138
C17	H41	1.090697
C17	H42	1.096326
C17	C19	1.515275
C18	C20	1.492491
C18	H43	1.096308
C18	H44	1.091417
C21	C24	1.493114
C22	C26	1.391667
C22	C25	1.397269
C22	C23	1.506344
C23	H45	1.091006
C23	H46	1.096927
C24	C26	1.387174
C24	C27	1.383581
C25	C28	1.385758
C27	C28	1.381484
C27	H47	1.081484
C28	H48	1.080215
C29	H51	1.087259
C29	H49	1.089416
C29	H50	1.086922

Total SCF energy

	Value	Units
Total Energy	-2161.07044485	Eh
Nuclear Repulsion	3389.64785964	Eh
Electronic Energy	-5550.71830450	Eh
One Electron Energy	-9708.72536961	Eh
Two Electron Energy	4158.00706511	Eh
Potential Energy	-4315.21375132	Eh
Kinetic Energy	2154.14330647	Eh
Virial Ratio	2.00321573
Dispersion correction	-0.031634476	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.08632	-8.08608	3.00024
y	29.97576	-28.72648	1.24927
z	9.85906	-8.95362	0.90544
μ [Debye]			8.57530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.07044485	Eh
Final Single Point Energy	-2161.10207933
Nuclear Repulsion	3389.64785964	Eh
Dispersion correction	-0.031634476	Eh

Report data

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