tefuryltrione_CONF148_gas

Title:	tefuryltrione_CONF148_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376621
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_CONF148_gas
Cl	0.842226	-0.169676	1.881434
S	-3.939716	-0.970439	-0.746535
O	-1.885440	4.202088	-0.211898
O	-1.578537	1.639493	0.930398
O	1.607697	0.160414	-1.413358
O	4.567338	-2.870866	0.582643
O	2.165478	-3.456805	0.424017
O	-4.382360	-1.920107	-1.754301
O	-4.692086	-0.844151	0.491537
C	-1.287681	3.989068	1.051689
C	0.227539	3.866755	0.810061
C	0.322514	3.575759	-0.684673
C	-0.898805	4.311905	-1.214883
C	-1.905414	2.765334	1.695981
C	2.964007	-1.356980	-0.242567
C	4.914887	0.690187	-0.008572
C	3.839219	0.889921	-1.061298
C	5.398279	-0.750568	-0.021229
C	2.688984	-0.087099	-0.928042
C	4.256699	-1.702629	0.108654
C	1.911144	-2.311631	0.047700
C	-1.485713	-0.664299	0.597551
C	-2.045934	0.430227	1.466437
C	0.469640	-1.945921	-0.091839
C	-2.214783	-1.343110	-0.383541
C	-0.134638	-0.982529	0.704237
C	-0.304133	-2.645730	-1.000728
C	-1.640203	-2.333324	-1.164315
C	-3.822226	0.636435	-1.521984
H	-1.503562	4.841345	1.710270
H	0.720788	4.811029	1.050250
H	0.688487	3.090251	1.420415
H	0.255342	2.505848	-0.877722
H	1.248783	3.940369	-1.130563
H	-0.661252	5.366877	-1.410843
H	-1.291581	3.884544	-2.139877
H	-1.521044	2.670647	2.723244
H	-2.995661	2.892012	1.770547
H	5.752174	1.366600	-0.182747
H	4.516078	0.931018	0.979910
H	4.266520	0.757680	-2.062168
H	3.426431	1.899312	-1.036620
H	6.111122	-0.949999	0.780900
H	5.923330	-0.969690	-0.958422
H	-1.694093	0.288560	2.497114
H	-3.135820	0.399337	1.506026
H	0.146796	-3.421163	-1.604910
H	-2.233653	-2.857206	-1.899517
H	-4.840794	0.959037	-1.734755
H	-3.264258	0.538124	-2.450328
H	-3.329100	1.354061	-0.869248
H	3.720147	-3.412154	0.606500

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	1.732278
S2	C29	1.788063
S2	C25	1.801678
S2	O8	1.453752
S2	O9	1.454246
O3	C13	1.411201
O3	C10	1.413982
O4	C14	1.400173
O4	C23	1.402898
O5	C19	1.210775
O6	C20	1.298437
O6	H52	1.005631
O7	C21	1.231959
C10	H30	1.098503
C10	C14	1.514672
C10	C11	1.539232
C11	H31	1.092080
C11	H32	1.089937
C11	C12	1.525755
C12	H34	1.090749
C12	H33	1.089261
C12	C13	1.521399
C13	H36	1.092028
C13	H35	1.098998
C14	H37	1.100897
C14	H38	1.100112
C15	C20	1.383431
C15	C19	1.469051
C15	C21	1.450563
C16	H39	1.090377
C16	H40	1.092769
C16	C17	1.518284
C16	C18	1.519738
C17	H42	1.090813
C17	H41	1.096273
C17	C19	1.515046
C18	C20	1.492144
C18	H44	1.096368
C18	H43	1.091480
C21	C24	1.493703
C22	C25	1.398166
C22	C26	1.392141
C22	C23	1.505589
C23	H45	1.098252
C23	H46	1.091042
C24	C26	1.388169
C24	C27	1.383668
C25	C28	1.385740
C27	H47	1.081512
C27	C28	1.381825
C28	H48	1.080351
C29	H51	1.088221
C29	H49	1.089415
C29	H50	1.087573

Total SCF energy

	Value	Units
Total Energy	-2161.07207049	Eh
Nuclear Repulsion	3436.79904146	Eh
Electronic Energy	-5597.87111195	Eh
One Electron Energy	-9803.30101702	Eh
Two Electron Energy	4205.42990507	Eh
Potential Energy	-4315.20817244	Eh
Kinetic Energy	2154.13610195	Eh
Virial Ratio	2.00321984
Dispersion correction	-0.032935850	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.41769	-6.34797	3.06972
y	28.95749	-27.56588	1.39161
z	-5.72171	5.65495	-0.06676
μ [Debye]			8.56862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.07207049	Eh
Final Single Point Energy	-2161.10500634
Nuclear Repulsion	3436.79904146	Eh
Dispersion correction	-0.032935850	Eh

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