tefuryltrione_CONF3_gas

Title:	tefuryltrione_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376601
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_CONF3_gas
Cl	0.780090	-0.582387	2.071558
S	-4.067818	-0.877019	-0.642536
O	0.578072	3.481773	0.850483
O	-2.405234	1.468198	1.509269
O	1.519350	0.544851	-1.417893
O	4.543564	-2.613984	0.198635
O	2.142849	-3.256416	-0.063715
O	-4.440729	-1.611952	-1.841409
O	-4.732090	-1.174014	0.615475
C	-0.405136	2.499570	0.543319
C	-1.094428	2.952067	-0.744304
C	-0.053199	3.878864	-1.362262
C	0.556983	4.508141	-0.120501
C	-1.337824	2.361585	1.739479
C	2.879570	-1.053239	-0.377826
C	4.711642	0.987481	0.311209
C	3.603497	1.378204	-0.650654
C	5.273882	-0.379967	-0.049774
C	2.562159	0.297692	-0.850465
C	4.183850	-1.397635	-0.079750
C	1.859097	-2.074766	-0.252949
C	-1.566147	-0.678089	0.689980
C	-2.202592	0.110946	1.819627
C	0.410160	-1.708478	-0.318653
C	-2.284869	-1.096712	-0.440728
C	-0.213193	-1.016975	0.712949
C	-0.341163	-2.121806	-1.400355
C	-1.685297	-1.812255	-1.465309
C	-4.271745	0.855897	-1.008165
H	0.109625	1.556140	0.359938
H	-1.346358	2.110290	-1.387592
H	-2.017140	3.499748	-0.529653
H	-0.477750	4.613165	-2.047011
H	0.692152	3.294558	-1.904856
H	1.576318	4.870256	-0.273408
H	-0.047250	5.360219	0.220495
H	-0.767665	2.068540	2.629694
H	-1.789748	3.335200	1.951096
H	5.506382	1.733653	0.299005
H	4.323268	0.958900	1.331935
H	4.020364	1.614990	-1.635593
H	3.078339	2.274220	-0.312994
H	6.040546	-0.705582	0.655017
H	5.751463	-0.351376	-1.036029
H	-1.602220	0.006584	2.726431
H	-3.181626	-0.307500	2.038882
H	0.125259	-2.678544	-2.201538
H	-2.272418	-2.141386	-2.309939
H	-5.337985	1.006558	-1.175199
H	-3.720559	1.097603	-1.913933
H	-3.927261	1.460034	-0.175024
H	3.723500	-3.187280	0.133424

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	1.738188
S2	C25	1.807733
S2	C29	1.782770
S2	O8	1.454815
S2	O9	1.453291
O3	C13	1.413041
O3	C10	1.423296
O4	C14	1.410851
O4	C23	1.406954
O5	C19	1.212647
O6	H52	1.002709
O6	C20	1.298614
O7	C21	1.229887
C10	C14	1.523071
C10	C11	1.529003
C10	H30	1.090260
C11	C12	1.524789
C11	H31	1.088980
C11	H32	1.094270
C12	H33	1.090102
C12	C13	1.519961
C12	H34	1.091499
C13	H36	1.098823
C13	H35	1.092498
C14	H37	1.097014
C14	H38	1.094049
C15	C19	1.465999
C15	C20	1.381522
C15	C21	1.449302
C16	H40	1.092489
C16	H39	1.090199
C16	C17	1.518496
C16	C18	1.521952
C17	C19	1.513874
C17	H42	1.092085
C17	H41	1.095423
C18	H43	1.091114
C18	H44	1.096175
C18	C20	1.491548
C21	C24	1.495962
C22	C25	1.403676
C22	C26	1.394939
C22	C23	1.517808
C23	H45	1.092534
C23	H46	1.087050
C24	C26	1.389586
C24	C27	1.380364
C25	C28	1.386093
C27	C28	1.380846
C27	H47	1.081388
C28	H48	1.080018
C29	H49	1.089710
C29	H51	1.085253
C29	H50	1.087494

Total SCF energy

	Value	Units
Total Energy	-2161.06842633	Eh
Nuclear Repulsion	3494.94293263	Eh
Electronic Energy	-5656.01135896	Eh
One Electron Energy	-9919.26982503	Eh
Two Electron Energy	4263.25846607	Eh
Potential Energy	-4315.20252482	Eh
Kinetic Energy	2154.13409849	Eh
Virial Ratio	2.00321908
Dispersion correction	-0.036396320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.50658	-4.93530	2.57128
y	29.82782	-28.14954	1.67827
z	-7.32193	6.88693	-0.43500
μ [Debye]			7.88257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.06842633	Eh
Final Single Point Energy	-2161.10482265
Nuclear Repulsion	3494.94293263	Eh
Dispersion correction	-0.036396320	Eh

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