tefuryltrione_CONF319_gas

Title:	tefuryltrione_CONF319_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376598
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_CONF319_gas
Cl	0.666881	-0.417363	2.038190
S	-4.033456	-1.246285	-0.750614
O	-1.345613	4.501529	-0.264996
O	-1.551530	1.452309	1.615619
O	1.548740	0.424600	-1.171980
O	4.534514	-2.736259	0.577756
O	2.160257	-3.360541	0.293299
O	-4.399800	-2.253617	-1.732629
O	-4.705184	-1.211118	0.538317
C	-0.994149	3.586853	0.758518
C	0.529672	3.450427	0.713650
C	0.848721	3.820827	-0.730911
C	-0.205506	4.880970	-1.009304
C	-1.726095	2.278520	0.495794
C	2.923663	-1.195051	-0.173477
C	5.083115	0.606766	-0.767928
C	3.702758	1.190869	-0.508513
C	5.349554	-0.572937	0.151578
C	2.617442	0.152739	-0.670541
C	4.216742	-1.544461	0.175051
C	1.889589	-2.197828	-0.009912
C	-1.587957	-0.741977	0.566491
C	-2.221416	0.226885	1.553416
C	0.444397	-1.863826	-0.191363
C	-2.258214	-1.378808	-0.486542
C	-0.231840	-1.036994	0.695321
C	-0.255601	-2.474419	-1.214987
C	-1.607711	-2.237244	-1.360995
C	-4.228305	0.338489	-1.552235
H	-1.331138	3.977556	1.725365
H	0.992050	4.159346	1.404156
H	0.864707	2.451786	0.991243
H	0.729570	2.955544	-1.384078
H	1.863937	4.196785	-0.862770
H	0.147178	5.871035	-0.691898
H	-0.478038	4.951020	-2.064966
H	-2.792432	2.500111	0.334071
H	-1.340654	1.807992	-0.421570
H	5.155494	0.283776	-1.809429
H	5.851168	1.367043	-0.624386
H	3.488357	2.029556	-1.170287
H	3.643389	1.568962	0.519081
H	5.494770	-0.225661	1.181568
H	6.264668	-1.101133	-0.121905
H	-2.167537	-0.212977	2.551910
H	-3.282092	0.369411	1.342462
H	0.253647	-3.142822	-1.895841
H	-2.159842	-2.731844	-2.146893
H	-3.913904	1.146528	-0.898184
H	-5.288113	0.443646	-1.782844
H	-3.648710	0.349496	-2.472375
H	3.691665	-3.287420	0.558667

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	1.730589
S2	O9	1.453891
S2	C25	1.799661
S2	C29	1.786637
S2	O8	1.453712
O3	C10	1.416947
O3	C13	1.413440
O4	C14	1.402535
O4	C23	1.397956
O5	C19	1.211393
O6	C20	1.297510
O6	H52	1.007242
O7	C21	1.231706
C10	H30	1.095903
C10	C14	1.522007
C10	C11	1.530574
C11	H31	1.092318
C11	H32	1.089307
C11	C12	1.525039
C12	H34	1.090594
C12	H33	1.090660
C12	C13	1.520789
C13	H36	1.092521
C13	H35	1.097889
C14	H37	1.101059
C14	H38	1.100690
C15	C20	1.384057
C15	C19	1.468803
C15	C21	1.449698
C16	H39	1.092834
C16	H40	1.090198
C16	C17	1.521137
C16	C18	1.519270
C17	H42	1.096553
C17	H41	1.089637
C17	C19	1.510589
C18	C20	1.492539
C18	H44	1.091429
C18	H43	1.096616
C21	C24	1.494343
C22	C26	1.393803
C22	C23	1.521179
C22	C25	1.401312
C23	H46	1.090802
C23	H45	1.092416
C24	C26	1.388220
C24	C27	1.382254
C25	C28	1.387348
C27	H47	1.081507
C27	C28	1.380497
C28	H48	1.080330
C29	H51	1.087524
C29	H49	1.086074
C29	H50	1.089693

Total SCF energy

	Value	Units
Total Energy	-2161.06782954	Eh
Nuclear Repulsion	3436.04581270	Eh
Electronic Energy	-5597.11364224	Eh
One Electron Energy	-9801.38142553	Eh
Two Electron Energy	4204.26778329	Eh
Potential Energy	-4315.21096988	Eh
Kinetic Energy	2154.14314034	Eh
Virial Ratio	2.00321459
Dispersion correction	-0.034016386	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.73824	-7.84970	2.88854
y	28.99748	-27.71134	1.28614
z	-9.75821	9.06384	-0.69438
μ [Debye]			8.22850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.06782954	Eh
Final Single Point Energy	-2161.10184593
Nuclear Repulsion	3436.0458127	Eh
Dispersion correction	-0.034016386	Eh

Report data

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