tefuryltrione_CONF142_gas

Title:	tefuryltrione_CONF142_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376622
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_CONF142_gas
Cl	1.721671	0.577015	1.043279
S	-3.561442	-0.461667	-0.227636
O	-2.012365	4.258912	1.456043
O	-0.933180	2.132322	-0.444642
O	1.923775	-1.083619	-1.887017
O	4.668229	-3.241888	1.249605
O	2.260897	-3.049050	1.711830
O	-4.317990	-1.691979	-0.391448
O	-4.046197	0.547317	0.702140
C	-1.719443	4.420308	0.079913
C	-3.044563	4.236745	-0.654515
C	-4.046878	4.735394	0.378192
C	-3.413543	4.241413	1.672346
C	-0.594758	3.489531	-0.343532
C	3.212583	-2.105252	-0.209158
C	5.361939	-2.048971	-2.112853
C	4.275126	-0.992062	-2.226591
C	5.690708	-2.316865	-0.653987
C	3.021136	-1.376912	-1.472417
C	4.465126	-2.569355	0.159421
C	2.112436	-2.365468	0.696141
C	-0.876024	-0.003789	0.529698
C	-1.145979	1.458035	0.777916
C	0.736151	-1.833493	0.452706
C	-1.858998	-0.925687	0.148007
C	0.422425	-0.494905	0.640921
C	-0.276106	-2.723325	0.144391
C	-1.568701	-2.268742	-0.034905
C	-3.384210	0.283005	-1.841270
H	-1.347540	5.443970	-0.090329
H	-3.076960	4.783690	-1.596982
H	-3.228310	3.182749	-0.869823
H	-5.051304	4.341109	0.229423
H	-4.108613	5.825815	0.362580
H	-3.652431	4.871472	2.532169
H	-3.747912	3.222746	1.898650
H	-0.257956	3.788746	-1.339617
H	0.255873	3.624628	0.339114
H	5.030124	-2.974565	-2.589710
H	6.260805	-1.731406	-2.642050
H	4.008134	-0.794264	-3.264379
H	4.633909	-0.045584	-1.804403
H	6.200017	-1.450686	-0.214818
H	6.372163	-3.161450	-0.538099
H	-0.469771	1.828121	1.553461
H	-2.155785	1.599920	1.152151
H	-0.052121	-3.774423	0.023124
H	-2.351248	-2.961775	-0.307204
H	-2.682501	1.111410	-1.792265
H	-4.371842	0.631831	-2.141085
H	-3.028178	-0.469269	-2.540994
H	3.771317	-3.336446	1.704769

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	1.731746
S2	O9	1.455170
S2	C25	1.804089
S2	C29	1.785991
S2	O8	1.453570
O3	C13	1.417883
O3	C10	1.416187
O4	C14	1.402415
O4	C23	1.412301
O5	C19	1.209180
O6	H52	1.010231
O6	C20	1.296940
O7	C21	1.233268
C10	C14	1.520055
C10	C11	1.526114
C10	H30	1.102351
C11	H32	1.091342
C11	H31	1.090157
C11	C12	1.523079
C12	H34	1.092279
C12	C13	1.523143
C12	H33	1.089249
C13	H35	1.092400
C13	H36	1.095764
C14	H37	1.093229
C14	H38	1.099013
C15	C21	1.448310
C15	C20	1.385679
C15	C19	1.470699
C16	C18	1.519258
C16	H39	1.092803
C16	C17	1.520248
C16	H40	1.090347
C17	H42	1.096717
C17	H41	1.089685
C17	C19	1.513069
C18	H44	1.091391
C18	C20	1.492459
C18	H43	1.096600
C21	C24	1.495466
C22	C23	1.507122
C22	C25	1.400651
C22	C26	1.392672
C23	H46	1.086228
C23	H45	1.093477
C24	C26	1.387684
C24	C27	1.382579
C25	C28	1.386191
C27	H47	1.081518
C27	C28	1.381881
C28	H48	1.080195
C29	H51	1.087331
C29	H50	1.089489
C29	H49	1.086762

Total SCF energy

	Value	Units
Total Energy	-2161.07071030	Eh
Nuclear Repulsion	3360.28683302	Eh
Electronic Energy	-5521.35754332	Eh
One Electron Energy	-9650.75681516	Eh
Two Electron Energy	4129.39927184	Eh
Potential Energy	-4315.20969005	Eh
Kinetic Energy	2154.13897975	Eh
Virial Ratio	2.00321787
Dispersion correction	-0.031964087	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.78369	7.06129	2.27760
y	21.05798	-20.57713	0.48085
z	-12.99328	11.42400	-1.56928
μ [Debye]			7.13576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.0707103	Eh
Final Single Point Energy	-2161.10267439
Nuclear Repulsion	3360.28683302	Eh
Dispersion correction	-0.031964087	Eh

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