tefuryltrione_CONF204_gas

Title:	tefuryltrione_CONF204_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376614
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_CONF204_gas
Cl	0.770771	-0.265065	1.961845
S	-3.984403	-1.028515	-0.721346
O	-1.772022	4.002060	-0.419231
O	-1.606016	1.574279	0.908842
O	1.553566	0.420642	-1.162850
O	4.572470	-2.785860	0.452560
O	2.196125	-3.405845	0.201478
O	-4.421915	-1.977306	-1.732124
O	-4.710934	-0.939860	0.535502
C	-1.228197	3.899512	0.882244
C	0.297576	3.748352	0.720031
C	0.531713	4.082801	-0.751152
C	-0.788204	3.655667	-1.372407
C	-1.869153	2.744126	1.630070
C	2.938166	-1.219699	-0.199053
C	4.858535	0.822364	0.275693
C	3.782609	1.118054	-0.753113
C	5.364263	-0.599152	0.101471
C	2.641885	0.121073	-0.725323
C	4.238202	-1.578049	0.115705
C	1.908799	-2.230220	-0.032794
C	-1.531169	-0.708871	0.615238
C	-2.093152	0.388983	1.479829
C	0.456708	-1.900455	-0.138536
C	-2.244449	-1.359038	-0.395513
C	-0.175505	-1.008672	0.716726
C	-0.298647	-2.567015	-1.088232
C	-1.645769	-2.292300	-1.226833
C	-3.930510	0.590036	-1.478910
H	-1.472418	4.820194	1.426653
H	0.841679	4.406790	1.397364
H	0.612932	2.724782	0.925921
H	1.379782	3.547731	-1.177809
H	0.696544	5.153101	-0.891362
H	-1.015616	4.174618	-2.305440
H	-0.780789	2.577616	-1.569964
H	-1.452270	2.690738	2.647971
H	-2.951045	2.913202	1.731138
H	5.684436	1.527738	0.181097
H	4.453688	0.944530	1.283311
H	4.213411	1.093879	-1.760988
H	3.360397	2.115592	-0.624612
H	6.078094	-0.879320	0.877967
H	5.893978	-0.702305	-0.852773
H	-1.744402	0.264400	2.512867
H	-3.183144	0.370338	1.515917
H	0.174109	-3.290813	-1.737950
H	-2.227810	-2.798143	-1.983531
H	-3.390617	0.519846	-2.420430
H	-3.444238	1.314559	-0.829066
H	-4.962385	0.884935	-1.666753
H	3.737203	-3.345570	0.400648

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	1.731679
S2	C29	1.787880
S2	C25	1.800792
S2	O8	1.453717
S2	O9	1.454433
O3	C10	1.414249
O3	C13	1.412951
O4	C14	1.399269
O4	C23	1.402945
O5	C19	1.210624
O6	C20	1.297696
O6	H52	1.006797
O7	C21	1.232694
C10	H30	1.097124
C10	C14	1.518218
C10	C11	1.541799
C11	H31	1.090123
C11	H32	1.090658
C11	C12	1.526780
C12	H34	1.091957
C12	H33	1.089751
C12	C13	1.520060
C13	H35	1.091594
C13	H36	1.096028
C14	H38	1.099678
C14	H37	1.101256
C15	C20	1.384767
C15	C19	1.470514
C15	C21	1.452030
C16	H39	1.090235
C16	H40	1.092758
C16	C17	1.517726
C16	C18	1.518823
C17	H42	1.090806
C17	H41	1.096352
C17	C19	1.515254
C18	C20	1.492131
C18	H44	1.096276
C18	H43	1.091327
C21	C24	1.492814
C22	C25	1.397535
C22	C26	1.392123
C22	C23	1.506196
C23	H45	1.097413
C23	H46	1.090749
C24	C26	1.387964
C24	C27	1.384480
C25	C28	1.385817
C27	H47	1.081441
C27	C28	1.381816
C28	H48	1.080389
C29	H50	1.087976
C29	H51	1.089503
C29	H49	1.087599

Total SCF energy

	Value	Units
Total Energy	-2161.07101405	Eh
Nuclear Repulsion	3452.75209143	Eh
Electronic Energy	-5613.82310548	Eh
One Electron Energy	-9835.20685184	Eh
Two Electron Energy	4221.38374636	Eh
Potential Energy	-4315.21306114	Eh
Kinetic Energy	2154.14204709	Eh
Virial Ratio	2.00321658
Dispersion correction	-0.033559295	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.88714	-6.87559	3.01155
y	29.09792	-27.69227	1.40565
z	-5.57669	5.58339	0.00671
μ [Debye]			8.44753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.07101405	Eh
Final Single Point Energy	-2161.10457335
Nuclear Repulsion	3452.75209143	Eh
Dispersion correction	-0.033559295	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License