tefuryltrione_CONF40_gas

Title:	tefuryltrione_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376592
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_CONF40_gas
Cl	0.942758	-0.360223	-2.163465
S	-4.023837	-0.871571	0.297610
O	-1.876448	3.088231	0.963637
O	-2.417222	1.595223	-1.515242
O	1.800816	0.601666	0.946249
O	4.486710	-3.024895	-0.315321
O	2.053927	-3.347564	-0.123194
O	-4.603328	-0.922896	-1.034325
O	-4.464478	-1.830644	1.300503
C	-0.856449	2.628154	0.087190
C	0.293015	3.641664	0.180989
C	-0.017611	4.397270	1.468231
C	-1.537657	4.358126	1.472467
C	-1.373209	2.523233	-1.338066
C	3.029397	-1.244098	0.180428
C	5.201955	0.532425	-0.298284
C	4.122252	1.002145	0.659898
C	5.523227	-0.930311	-0.044257
C	2.871669	0.149647	0.603980
C	4.289407	-1.769627	-0.059102
C	1.894335	-2.137196	0.047737
C	-1.457742	-0.557033	-0.887850
C	-2.053494	0.319701	-1.973234
C	0.476920	-1.665575	0.116202
C	-2.226134	-1.058634	0.174633
C	-0.103802	-0.888262	-0.880041
C	-0.317418	-2.140624	1.141641
C	-1.664563	-1.832574	1.175816
C	-4.263054	0.754231	0.981761
H	-0.526407	1.648877	0.443971
H	1.261863	3.146777	0.194998
H	0.280383	4.327306	-0.672790
H	0.382843	5.411097	1.482645
H	0.382720	3.863088	2.331979
H	-1.974508	4.465381	2.467298
H	-1.943751	5.164075	0.844446
H	-1.766162	3.500077	-1.639697
H	-0.529600	2.297369	-2.004487
H	4.864438	0.658436	-1.329956
H	6.102441	1.136997	-0.187108
H	3.835880	2.038014	0.474367
H	4.496167	0.966809	1.689940
H	6.004036	-1.051686	0.933630
H	6.224574	-1.329008	-0.779403
H	-2.959847	-0.144342	-2.351773
H	-1.355857	0.394102	-2.810305
H	0.111866	-2.764899	1.913544
H	-2.283503	-2.224807	1.969587
H	-3.919884	1.511778	0.286605
H	-3.722876	0.834550	1.921682
H	-5.334150	0.848423	1.159344
H	3.584639	-3.475595	-0.274361

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	1.738186
S2	C25	1.811588
S2	C29	1.780034
S2	O9	1.455946
S2	O8	1.453442
O3	C13	1.409369
O3	C10	1.421347
O4	C14	1.408033
O4	C23	1.403215
O5	C19	1.211691
O6	C20	1.296254
O6	H52	1.009228
O7	C21	1.232752
C10	H30	1.093254
C10	C14	1.519672
C10	C11	1.535340
C11	C12	1.524605
C11	H32	1.095081
C11	H31	1.088015
C12	H33	1.090145
C12	H34	1.091639
C12	C13	1.520556
C13	H36	1.099489
C13	H35	1.091802
C14	H38	1.098548
C14	H37	1.095271
C15	C19	1.465196
C15	C21	1.450378
C15	C20	1.386067
C16	H39	1.092769
C16	H40	1.090295
C16	C17	1.518061
C16	C18	1.518994
C17	C19	1.514542
C17	H41	1.090622
C17	H42	1.096379
C18	H43	1.096436
C18	C20	1.492308
C18	H44	1.091461
C21	C24	1.495386
C22	C25	1.403887
C22	C26	1.393889
C22	C23	1.517116
C23	H45	1.086326
C23	H46	1.092209
C24	C26	1.390667
C24	C27	1.381365
C25	C28	1.384454
C27	C28	1.382339
C27	H47	1.081591
C28	H48	1.080280
C29	H50	1.087058
C29	H51	1.089796
C29	H49	1.083921

Total SCF energy

	Value	Units
Total Energy	-2161.07014293	Eh
Nuclear Repulsion	3451.52033887	Eh
Electronic Energy	-5612.59048180	Eh
One Electron Energy	-9832.97144580	Eh
Two Electron Energy	4220.38096400	Eh
Potential Energy	-4315.20376427	Eh
Kinetic Energy	2154.13362134	Eh
Virial Ratio	2.00322010
Dispersion correction	-0.034064553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.33004	-6.72885	3.60119
y	29.63586	-27.89046	1.74540
z	9.67629	-9.19875	0.47754
μ [Debye]			10.24411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.07014293	Eh
Final Single Point Energy	-2161.10420749
Nuclear Repulsion	3451.52033887	Eh
Dispersion correction	-0.034064553	Eh

Report data

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