tefuryltrione_CONF207_gas

Title:	tefuryltrione_CONF207_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376612
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_CONF207_gas
Cl	1.857456	0.749503	-0.786402
S	-3.532211	-0.470793	-0.142618
O	-2.490662	3.914932	1.702747
O	-1.669164	2.390499	-0.580915
O	1.605372	-2.496423	-1.699284
O	4.963884	-2.084589	1.558076
O	2.663198	-1.405263	2.123855
O	-3.782249	0.069945	-1.468075
O	-4.162820	-1.722863	0.248261
C	-1.423706	4.283798	0.845886
C	-2.020380	5.222408	-0.218638
C	-3.520705	4.971790	-0.104470
C	-3.652839	4.645504	1.373679
C	-0.770383	3.040260	0.280470
C	3.221149	-2.163166	-0.023026
C	5.198537	-2.605301	-2.029834
C	3.806461	-3.152200	-2.292666
C	5.587513	-2.841788	-0.580538
C	2.763691	-2.571917	-1.360395
C	4.541696	-2.339497	0.357784
C	2.310903	-1.610914	0.960047
C	-0.776175	0.132028	-0.453830
C	-1.115014	1.331201	-1.316850
C	0.890251	-1.293064	0.622449
C	-1.759472	-0.691900	0.115682
C	0.544122	-0.202062	-0.165558
C	-0.108620	-2.062406	1.183825
C	-1.433655	-1.773605	0.916632
C	-3.974084	0.751572	1.078862
H	-0.652882	4.806822	1.427938
H	-1.789337	6.261245	0.024862
H	-1.632430	5.027491	-1.217709
H	-3.817153	4.120224	-0.717700
H	-4.122811	5.830761	-0.400483
H	-3.718968	5.565637	1.970968
H	-4.526612	4.034747	1.610345
H	0.140429	3.340702	-0.256910
H	-0.454418	2.385015	1.104365
H	5.926276	-3.074539	-2.692350
H	5.223495	-1.534150	-2.245351
H	3.801491	-4.239864	-2.153387
H	3.482453	-2.971114	-3.317600
H	6.538204	-2.368308	-0.328727
H	5.721078	-3.913619	-0.391688
H	-1.853604	1.046814	-2.060121
H	-0.221302	1.658719	-1.853859
H	0.144522	-2.904665	1.813321
H	-2.212873	-2.399409	1.326568
H	-3.425409	1.673101	0.910918
H	-3.763287	0.357407	2.070255
H	-5.045709	0.920329	0.972036
H	4.163017	-1.776951	2.088786

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	1.736597
S2	O9	1.455381
S2	C25	1.805051
S2	O8	1.453187
S2	C29	1.783660
O3	C13	1.411622
O3	C10	1.417275
O4	C14	1.404272
O4	C23	1.403850
O5	C19	1.209234
O6	H52	1.008802
O6	C20	1.297660
O7	C21	1.233229
C10	H30	1.098412
C10	C14	1.514237
C10	C11	1.539552
C11	H31	1.091721
C11	H32	1.089330
C11	C12	1.525391
C12	H34	1.089948
C12	H33	1.090457
C12	C13	1.519489
C13	H35	1.098987
C13	H36	1.092023
C14	H37	1.099373
C14	H38	1.099083
C15	C21	1.449125
C15	C19	1.471360
C15	C20	1.385624
C16	C17	1.518570
C16	H39	1.090282
C16	C18	1.519107
C16	H40	1.092902
C17	C19	1.514340
C17	H42	1.090075
C17	H41	1.096557
C18	H43	1.091515
C18	H44	1.096506
C18	C20	1.492139
C21	C24	1.494407
C22	C25	1.403593
C22	C23	1.515794
C22	C26	1.392085
C23	H45	1.085745
C23	H46	1.092871
C24	C26	1.389621
C24	C27	1.380135
C25	C28	1.384833
C27	H47	1.081548
C27	C28	1.382214
C28	H48	1.080212
C29	H49	1.085571
C29	H51	1.090078
C29	H50	1.087502

Total SCF energy

	Value	Units
Total Energy	-2161.07170464	Eh
Nuclear Repulsion	3355.40139065	Eh
Electronic Energy	-5516.47309529	Eh
One Electron Energy	-9640.84801966	Eh
Two Electron Energy	4124.37492437	Eh
Potential Energy	-4315.21012331	Eh
Kinetic Energy	2154.13841867	Eh
Virial Ratio	2.00321859
Dispersion correction	-0.031836751	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.59877	7.08949	2.49072
y	18.33628	-17.83017	0.50611
z	-0.42595	0.57650	0.15055
μ [Debye]			6.47161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.07170464	Eh
Final Single Point Energy	-2161.10354139
Nuclear Repulsion	3355.40139065	Eh
Dispersion correction	-0.031836751	Eh

Report data

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