tefuryltrione_CONF9_gas

Title:	tefuryltrione_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376564
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_CONF9_gas
Cl	0.939136	-0.724811	2.088900
S	-3.953419	-0.796583	-0.543897
O	-1.982124	3.542277	-0.575890
O	-2.182604	1.475404	1.393018
O	1.768827	0.663905	-0.817802
O	4.575946	-2.993182	-0.024498
O	2.169850	-3.392614	-0.455227
O	-4.436756	-1.727346	-1.552993
O	-4.573969	-0.789844	0.770252
C	-1.354271	3.592751	0.684207
C	-0.103469	4.438912	0.449975
C	0.310885	4.041448	-0.970457
C	-0.992895	3.504965	-1.588202
C	-0.999710	2.211176	1.209083
C	3.032339	-1.227331	-0.240216
C	5.012524	0.503964	0.817495
C	3.985973	1.128870	-0.109504
C	5.470066	-0.833300	0.260343
C	2.817324	0.213048	-0.408026
C	4.305209	-1.723680	-0.018569
C	1.946534	-2.185434	-0.352277
C	-1.414019	-0.708882	0.730955
C	-1.985303	0.158082	1.836403
C	0.514464	-1.762900	-0.341554
C	-2.176337	-1.102083	-0.379881
C	-0.071324	-1.080967	0.720922
C	-0.279938	-2.149294	-1.404692
C	-1.623098	-1.824184	-1.423900
C	-4.032599	0.840152	-1.241345
H	-2.054792	4.065580	1.378536
H	-0.360749	5.497768	0.500978
H	0.680830	4.259892	1.186892
H	1.075788	3.265386	-0.958397
H	0.711918	4.886685	-1.529011
H	-1.344710	4.115432	-2.422566
H	-0.851504	2.484464	-1.961092
H	-0.312406	1.708665	0.514478
H	-0.463851	2.320977	2.163675
H	5.867215	1.168441	0.946337
H	4.576891	0.354948	1.808503
H	4.453258	1.384687	-1.067553
H	3.588121	2.061319	0.293450
H	6.146794	-1.350924	0.942618
H	6.027032	-0.689701	-0.672972
H	-1.329239	0.131527	2.709906
H	-2.954121	-0.218974	2.147049
H	0.151447	-2.709330	-2.223146
H	-2.241406	-2.148677	-2.248354
H	-5.090129	1.066468	-1.376220
H	-3.533735	0.837997	-2.207896
H	-3.570932	1.564118	-0.577150
H	3.719216	-3.474498	-0.237476

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	1.737596
S2	O9	1.453312
S2	C25	1.810594
S2	O8	1.455407
S2	C29	1.780900
O3	C13	1.415889
O3	C10	1.408755
O4	C14	1.405144
O4	C23	1.403872
O5	C19	1.212656
O6	C20	1.298064
O6	H52	1.005490
O7	C21	1.231971
C10	C11	1.528188
C10	C14	1.519855
C10	H30	1.093796
C11	H32	1.090972
C11	C12	1.532088
C11	H31	1.090858
C12	H34	1.089603
C12	H33	1.089722
C12	C13	1.539242
C13	H36	1.095655
C13	H35	1.092065
C14	H37	1.098809
C14	H38	1.100203
C15	C21	1.452409
C15	C20	1.384084
C15	C19	1.465975
C16	C17	1.517775
C16	H40	1.092739
C16	H39	1.090242
C16	C18	1.519223
C17	H42	1.090926
C17	H41	1.096200
C17	C19	1.514459
C18	H44	1.096316
C18	C20	1.492468
C18	H43	1.091510
C21	C24	1.493142
C22	C23	1.516577
C22	C25	1.403457
C22	C26	1.393333
C23	H45	1.092764
C23	H46	1.085026
C24	C26	1.391774
C24	C27	1.382258
C25	C28	1.384731
C27	C28	1.382080
C27	H47	1.081481
C28	H48	1.080428
C29	H49	1.089853
C29	H50	1.087700
C29	H51	1.085550

Total SCF energy

	Value	Units
Total Energy	-2161.07127825	Eh
Nuclear Repulsion	3457.22732861	Eh
Electronic Energy	-5618.29860686	Eh
One Electron Energy	-9844.11010294	Eh
Two Electron Energy	4225.81149608	Eh
Potential Energy	-4315.20255219	Eh
Kinetic Energy	2154.13127393	Eh
Virial Ratio	2.00322172
Dispersion correction	-0.034100532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.17896	-7.56969	3.60927
y	29.61492	-28.13568	1.47924
z	-6.07913	5.94567	-0.13347
μ [Debye]			9.92044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.07127825	Eh
Final Single Point Energy	-2161.10537878
Nuclear Repulsion	3457.22732861	Eh
Dispersion correction	-0.034100532	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License