tefuryltrione_CONF473_gas

Title:	tefuryltrione_CONF473_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376584
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_CONF473_gas
Cl	0.760141	0.096806	-1.742266
S	-4.072890	-1.392144	0.455593
O	-1.166672	5.115848	-0.644044
O	-1.767182	1.582100	-0.490854
O	1.324214	-0.082490	1.536277
O	4.575178	-2.666794	-0.650362
O	2.204654	-3.317273	-0.852441
O	-4.784102	-1.078408	-0.773348
O	-4.493939	-2.525236	1.263372
C	-1.171801	3.812441	-0.089567
C	0.276348	3.491528	0.279968
C	0.849077	4.881566	0.530819
C	0.112723	5.702518	-0.518937
C	-1.774349	2.848919	-1.095280
C	2.846664	-1.371627	0.287727
C	4.763759	0.694549	0.697570
C	3.571437	0.664378	1.636662
C	5.276913	-0.715975	0.463476
C	2.462449	-0.253002	1.162555
C	4.181267	-1.624618	0.014626
C	1.866216	-2.283414	-0.272420
C	-1.590088	-0.722598	-0.683498
C	-2.157842	0.518284	-1.321161
C	0.400398	-2.024866	-0.153740
C	-2.320248	-1.608947	0.113092
C	-0.222644	-0.959109	-0.786330
C	-0.369772	-2.919383	0.567764
C	-1.726501	-2.705636	0.717448
C	-4.083668	0.048044	1.511276
H	-1.795757	3.810393	0.815053
H	0.353333	2.814563	1.129219
H	0.787833	3.012986	-0.559668
H	1.932510	4.932061	0.421025
H	0.601391	5.227057	1.537039
H	-0.001257	6.752987	-0.241764
H	0.646142	5.670270	-1.477896
H	-2.790815	3.162350	-1.370169
H	-1.170870	2.850343	-2.014993
H	4.475156	1.140756	-0.257184
H	5.558896	1.318049	1.107031
H	3.144797	1.656847	1.786302
H	3.885493	0.311820	2.626137
H	5.701332	-1.126029	1.387450
H	6.077879	-0.742611	-0.277433
H	-3.241536	0.465818	-1.435407
H	-1.744675	0.627592	-2.331383
H	0.096875	-3.773993	1.038423
H	-2.320650	-3.387694	1.308019
H	-3.623318	0.897696	1.013657
H	-3.545502	-0.182328	2.427422
H	-5.127772	0.261394	1.737100
H	3.749129	-3.199466	-0.874434

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	1.730502
S2	O8	1.454149
S2	C25	1.798906
S2	C29	1.785700
S2	O9	1.453852
O3	C13	1.413041
O3	C10	1.416454
O4	C14	1.403643
O4	C23	1.404895
O5	C19	1.210091
O6	C20	1.297500
O6	H52	1.008119
O7	C21	1.232813
C10	C11	1.528619
C10	H30	1.098937
C10	C14	1.517530
C11	C12	1.524188
C11	H32	1.093439
C11	H31	1.088777
C12	H33	1.090152
C12	H34	1.092333
C12	C13	1.522553
C13	H35	1.092383
C13	H36	1.097806
C14	H37	1.098638
C14	H38	1.100028
C15	C20	1.385552
C15	C19	1.471145
C15	C21	1.451344
C16	H40	1.090254
C16	H39	1.092679
C16	C17	1.518037
C16	C18	1.519113
C17	H41	1.090600
C17	H42	1.096353
C17	C19	1.515328
C18	C20	1.492494
C18	H43	1.096359
C18	H44	1.091422
C21	C24	1.493169
C22	C26	1.391551
C22	C25	1.397606
C22	C23	1.506236
C23	H45	1.090962
C23	H46	1.096906
C24	C26	1.387152
C24	C27	1.383434
C25	C28	1.385824
C27	C28	1.381596
C27	H47	1.081498
C28	H48	1.080273
C29	H50	1.087206
C29	H51	1.089343
C29	H49	1.086948

Total SCF energy

	Value	Units
Total Energy	-2161.07052446	Eh
Nuclear Repulsion	3387.60473723	Eh
Electronic Energy	-5548.67526169	Eh
One Electron Energy	-9704.65016365	Eh
Two Electron Energy	4155.97490196	Eh
Potential Energy	-4315.21785124	Eh
Kinetic Energy	2154.14732678	Eh
Virial Ratio	2.00321389
Dispersion correction	-0.031541350	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.02922	-8.01220	3.01702
y	29.91110	-28.67338	1.23772
z	9.92488	-9.01526	0.90962
μ [Debye]			8.60532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.07052446	Eh
Final Single Point Energy	-2161.10206581
Nuclear Repulsion	3387.60473723	Eh
Dispersion correction	-0.031541350	Eh

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