tefuryltrione_CONF63_gas

Title:	tefuryltrione_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376574
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_CONF63_gas
Cl	0.987448	-0.410745	-2.167376
S	-3.991526	-0.853110	0.277619
O	-1.915241	3.106193	0.939896
O	-2.352262	1.601896	-1.532370
O	1.878479	0.644743	0.867482
O	4.500021	-3.074011	-0.250279
O	2.064290	-3.353564	-0.042551
O	-4.551529	-0.936728	-1.061208
O	-4.436139	-1.799372	1.290617
C	-0.851833	2.639676	0.120812
C	0.288151	3.660118	0.257166
C	-0.100806	4.450218	1.502629
C	-1.618001	4.396285	1.423205
C	-1.299298	2.514478	-1.326454
C	3.071296	-1.254967	0.184411
C	5.427518	0.308981	0.713836
C	4.155452	1.033081	0.300740
C	5.572945	-0.992306	-0.056347
C	2.927848	0.172046	0.490023
C	4.323442	-1.808768	-0.029653
C	1.923707	-2.136455	0.093983
C	-1.413419	-0.549287	-0.885286
C	-1.996687	0.320979	-1.981992
C	0.511960	-1.644630	0.151484
C	-2.190353	-1.026481	0.182352
C	-0.062172	-0.890136	-0.866317
C	-0.288263	-2.085544	1.187674
C	-1.635367	-1.775295	1.206020
C	-4.260957	0.782718	0.924648
H	-0.537221	1.665034	0.504268
H	1.254978	3.168834	0.341293
H	0.324877	4.322485	-0.614051
H	0.290401	5.467734	1.508893
H	0.253921	3.947071	2.404161
H	-2.112546	4.531624	2.387016
H	-1.994358	5.176323	0.745807
H	-1.657887	3.491824	-1.667338
H	-0.428320	2.259726	-1.945264
H	6.299470	0.940282	0.541035
H	5.401639	0.100288	1.786171
H	4.207876	1.298311	-0.762189
H	4.020533	1.961895	0.854735
H	6.400224	-1.596501	0.319562
H	5.799095	-0.785181	-1.109157
H	-2.905012	-0.137672	-2.362435
H	-1.294217	0.384943	-2.815701
H	0.135433	-2.690157	1.978078
H	-2.259413	-2.148140	2.005147
H	-3.917059	1.529811	0.218676
H	-3.735885	0.890774	1.870312
H	-5.335779	0.866375	1.084134
H	3.589222	-3.506820	-0.212939

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	1.739044
S2	C29	1.779655
S2	O9	1.455767
S2	O8	1.453634
S2	C25	1.812004
O3	C13	1.409353
O3	C10	1.421047
O4	C14	1.408524
O4	C23	1.403332
O5	C19	1.211236
O6	C20	1.296417
O6	H52	1.009095
O7	C21	1.232785
C10	H30	1.093593
C10	C14	1.520026
C10	C11	1.536053
C11	H32	1.095033
C11	H31	1.087746
C11	C12	1.525360
C12	C13	1.520229
C12	H33	1.090147
C12	H34	1.091672
C13	H36	1.099533
C13	H35	1.091706
C14	H38	1.098375
C14	H37	1.095442
C15	C20	1.385781
C15	C21	1.449882
C15	C19	1.466404
C16	H40	1.092760
C16	H39	1.090276
C16	C17	1.520895
C16	C18	1.519105
C17	C19	1.511364
C17	H41	1.096774
C17	H42	1.089867
C18	C20	1.492843
C18	H44	1.096564
C18	H43	1.091215
C21	C24	1.496071
C22	C26	1.393702
C22	C23	1.516683
C22	C25	1.403991
C23	H46	1.092074
C23	H45	1.086348
C24	C26	1.390974
C24	C27	1.381467
C25	C28	1.384423
C27	C28	1.382491
C27	H47	1.081579
C28	H48	1.080301
C29	H50	1.087041
C29	H51	1.089806
C29	H49	1.083887

Total SCF energy

	Value	Units
Total Energy	-2161.06986399	Eh
Nuclear Repulsion	3446.92644303	Eh
Electronic Energy	-5607.99630701	Eh
One Electron Energy	-9823.77517060	Eh
Two Electron Energy	4215.77886359	Eh
Potential Energy	-4315.20240469	Eh
Kinetic Energy	2154.13254071	Eh
Virial Ratio	2.00322047
Dispersion correction	-0.033955948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.16091	-6.58113	3.57979
y	29.64400	-27.87751	1.76649
z	10.18285	-9.75407	0.42879
μ [Debye]			10.20500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.06986399	Eh
Final Single Point Energy	-2161.10381993
Nuclear Repulsion	3446.92644303	Eh
Dispersion correction	-0.033955948	Eh

Report data

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