tefuryltrione_CONF11_gas

Title:	tefuryltrione_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376628
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_CONF11_gas
Cl	0.674645	-0.714929	2.282805
S	-3.916450	-0.810617	-0.867007
O	-2.006659	3.552532	-0.486390
O	-2.381382	1.443813	1.379277
O	1.720782	0.661125	-0.635940
O	4.535265	-2.947007	0.415716
O	2.130204	-3.360518	0.161173
O	-4.222692	-1.605556	-2.047490
O	-4.689455	-1.014262	0.347109
C	-1.465972	3.568536	0.813539
C	-0.178209	4.382692	0.678645
C	0.308854	4.025167	-0.732197
C	-0.944977	3.448128	-1.414705
C	-1.178762	2.170174	1.336346
C	3.021123	-1.202575	-0.032331
C	5.142696	0.629490	0.526583
C	4.042080	1.096165	-0.409353
C	5.505501	-0.814490	0.226722
C	2.813238	0.211485	-0.363206
C	4.298434	-1.691441	0.204202
C	1.925929	-2.153944	0.010600
C	-1.542106	-0.716763	0.694828
C	-2.246553	0.098621	1.761768
C	0.503594	-1.733881	-0.169275
C	-2.162119	-1.081392	-0.511743
C	-0.203527	-1.075607	0.828889
C	-0.148254	-2.092492	-1.331355
C	-1.480953	-1.766069	-1.503543
C	-4.010561	0.902166	-1.343466
H	-2.200355	4.050282	1.465036
H	-0.403973	5.446864	0.756666
H	0.556319	4.150319	1.451258
H	1.104277	3.281482	-0.706409
H	0.694385	4.898798	-1.256956
H	-1.231070	3.998574	-2.313110
H	-0.775271	2.404631	-1.705145
H	-0.430589	1.679349	0.698870
H	-0.738326	2.248679	2.341122
H	6.024213	1.263283	0.426637
H	4.810574	0.715612	1.564131
H	4.407255	1.093785	-1.443385
H	3.732756	2.119655	-0.194700
H	6.216567	-1.216847	0.950461
H	5.991516	-0.890229	-0.753231
H	-1.709315	0.011965	2.710049
H	-3.250493	-0.282897	1.922456
H	0.381360	-2.628175	-2.107515
H	-1.994384	-2.062175	-2.406576
H	-5.056770	1.094496	-1.580111
H	-3.399878	1.057026	-2.230280
H	-3.676336	1.548040	-0.538551
H	3.646582	-3.426548	0.351426

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	1.736418
S2	C25	1.810306
S2	C29	1.780308
S2	O8	1.455765
S2	O9	1.453646
O3	C13	1.414156
O3	C10	1.407982
O4	C14	1.405610
O4	C23	1.404998
O5	C19	1.212444
O6	C20	1.295096
O6	H52	1.011855
O7	C21	1.232973
C10	C11	1.529503
C10	C14	1.520274
C10	H30	1.093547
C11	H32	1.091082
C11	C12	1.534773
C11	H31	1.090651
C12	H34	1.089604
C12	H33	1.089234
C12	C13	1.539767
C13	H36	1.096377
C13	H35	1.091774
C14	H38	1.099873
C14	H37	1.098657
C15	C21	1.451343
C15	C20	1.387970
C15	C19	1.467058
C16	H40	1.092807
C16	H39	1.090300
C16	C17	1.518261
C16	C18	1.518757
C17	C19	1.514873
C17	H41	1.096622
C17	H42	1.090545
C18	H43	1.091469
C18	C20	1.492167
C18	H44	1.096474
C21	C24	1.493936
C22	C25	1.404701
C22	C26	1.392313
C22	C23	1.516396
C23	H45	1.093330
C23	H46	1.085943
C24	C27	1.379832
C24	C26	1.389128
C25	C28	1.384354
C27	H47	1.081606
C27	C28	1.382855
C28	H48	1.080166
C29	H49	1.089745
C29	H50	1.087821
C29	H51	1.084780

Total SCF energy

	Value	Units
Total Energy	-2161.07202371	Eh
Nuclear Repulsion	3451.45840303	Eh
Electronic Energy	-5612.53042674	Eh
One Electron Energy	-9832.59392930	Eh
Two Electron Energy	4220.06350256	Eh
Potential Energy	-4315.19832413	Eh
Kinetic Energy	2154.12630042	Eh
Virial Ratio	2.00322438
Dispersion correction	-0.034104358	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.11921	-8.34817	3.77104
y	29.52514	-28.01898	1.50617
z	-6.76822	6.69851	-0.06971
μ [Debye]			10.32300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.07202371	Eh
Final Single Point Energy	-2161.10612807
Nuclear Repulsion	3451.45840303	Eh
Dispersion correction	-0.034104358	Eh

Report data

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