tefuryltrione_CONF183_gas

Title:	tefuryltrione_CONF183_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376617
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_CONF183_gas
Cl	0.871181	-0.210147	1.886530
S	-3.925910	-0.937004	-0.736937
O	-1.989427	4.113660	-0.268022
O	-1.555435	1.635078	0.966329
O	1.724926	0.264124	-1.326907
O	4.557006	-2.950321	0.559070
O	2.152703	-3.475789	0.301093
O	-4.378048	-1.872979	-1.753262
O	-4.654906	-0.840783	0.517999
C	-1.403893	3.995021	1.013720
C	0.120006	3.962766	0.802432
C	0.264296	3.602591	-0.673114
C	-0.993070	4.224294	-1.262478
C	-1.951749	2.759820	1.698645
C	3.009247	-1.358392	-0.220720
C	5.242834	0.345514	-0.849611
C	3.881914	0.984690	-0.615368
C	5.457436	-0.828163	0.091964
C	2.764855	-0.019317	-0.777307
C	4.286712	-1.753920	0.131570
C	1.931199	-2.305422	-0.015534
C	-1.457634	-0.655526	0.588327
C	-2.013690	0.416505	1.487917
C	0.497328	-1.908411	-0.156635
C	-2.191107	-1.300370	-0.411894
C	-0.105420	-0.976630	0.677937
C	-0.278880	-2.567455	-1.094096
C	-1.616854	-2.254220	-1.237180
C	-3.838380	0.684373	-1.485274
H	-1.688421	4.858265	1.630252
H	0.544485	4.949085	1.001362
H	0.619561	3.251929	1.460694
H	0.274686	2.522800	-0.811499
H	1.172265	4.006391	-1.121873
H	-0.821787	5.278347	-1.520562
H	-1.340970	3.715915	-2.164060
H	-1.568581	2.720180	2.729928
H	-3.048162	2.823967	1.764692
H	5.314637	0.003820	-1.885055
H	6.037287	1.078944	-0.709201
H	3.705514	1.820941	-1.291430
H	3.824944	1.377402	0.406868
H	5.612832	-0.467333	1.115799
H	6.352186	-1.396601	-0.167456
H	-1.653854	0.257300	2.512966
H	-3.102973	0.381345	1.534252
H	0.170393	-3.318076	-1.729836
H	-2.213280	-2.752491	-1.987591
H	-4.864113	1.003450	-1.667730
H	-3.303372	0.606573	-2.429038
H	-3.334394	1.394914	-0.833023
H	3.693114	-3.465907	0.551630

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	1.732612
S2	C29	1.787885
S2	C25	1.802007
S2	O8	1.453752
S2	O9	1.454496
O3	C13	1.412059
O3	C10	1.414139
O4	C14	1.399427
O4	C23	1.402488
O5	C19	1.209897
O6	C20	1.298919
O6	H52	1.006078
O7	C21	1.232508
C10	C11	1.538815
C10	H30	1.098298
C10	C14	1.514922
C11	H32	1.090024
C11	H31	1.092053
C11	C12	1.525707
C12	H33	1.088672
C12	H34	1.090343
C12	C13	1.521458
C13	H36	1.091940
C13	H35	1.098623
C14	H38	1.100272
C14	H37	1.100879
C15	C19	1.470591
C15	C20	1.382920
C15	C21	1.449536
C16	H40	1.090317
C16	H39	1.092728
C16	C17	1.521683
C16	C18	1.519913
C17	C19	1.510654
C17	H42	1.096556
C17	H41	1.089721
C18	C20	1.493047
C18	H44	1.091329
C18	H43	1.096624
C21	C24	1.494494
C22	C25	1.397944
C22	C26	1.392703
C22	C23	1.505892
C23	H45	1.097977
C23	H46	1.090835
C24	C26	1.388536
C24	C27	1.384078
C25	C28	1.385891
C27	C28	1.381580
C27	H47	1.081408
C28	H48	1.080331
C29	H51	1.088256
C29	H49	1.089600
C29	H50	1.087647

Total SCF energy

	Value	Units
Total Energy	-2161.07179187	Eh
Nuclear Repulsion	3432.05207519	Eh
Electronic Energy	-5593.12386707	Eh
One Electron Energy	-9793.83003106	Eh
Two Electron Energy	4200.70616399	Eh
Potential Energy	-4315.20981364	Eh
Kinetic Energy	2154.13802177	Eh
Virial Ratio	2.00321881
Dispersion correction	-0.032829912	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.14649	-6.11922	3.02726
y	28.83547	-27.38281	1.45266
z	-5.72224	5.77087	0.04862
μ [Debye]			8.53564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.07179187	Eh
Final Single Point Energy	-2161.10462179
Nuclear Repulsion	3432.05207519	Eh
Dispersion correction	-0.032829912	Eh

Report data

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