tefuryltrione_CONF242_gas

Title:	tefuryltrione_CONF242_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376609
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_CONF242_gas
Cl	0.697738	-0.427532	2.009954
S	-4.054144	-1.255708	-0.691930
O	-1.325539	4.480318	-0.308765
O	-1.510642	1.450936	1.602460
O	1.511373	0.376234	-1.241239
O	4.537241	-2.741634	0.513884
O	2.165686	-3.393047	0.218768
O	-4.446020	-2.268629	-1.658100
O	-4.707134	-1.199124	0.605763
C	-0.952412	3.572166	0.712844
C	0.570617	3.435527	0.637076
C	0.861020	3.804179	-0.814451
C	-0.201349	4.860700	-1.075321
C	-1.691652	2.263369	0.473735
C	2.904136	-1.213123	-0.218871
C	4.779046	0.865751	0.256874
C	3.720929	1.124698	-0.800637
C	5.310626	-0.551735	0.127405
C	2.598083	0.109389	-0.775408
C	4.198891	-1.546392	0.138619
C	1.879561	-2.226929	-0.054355
C	-1.582288	-0.755507	0.580282
C	-2.191563	0.230481	1.565466
C	0.430039	-1.897158	-0.200736
C	-2.275699	-1.402188	-0.451956
C	-0.225417	-1.055868	0.688427
C	-0.293396	-2.520975	-1.199900
C	-1.646736	-2.278294	-1.324480
C	-4.244424	0.321539	-1.508128
H	-1.268659	3.968789	1.684253
H	1.047286	4.144913	1.317277
H	0.910331	2.436878	0.909701
H	0.733513	2.936954	-1.463832
H	1.871333	4.186013	-0.967754
H	0.155323	5.852358	-0.767538
H	-0.493844	4.926991	-2.125836
H	-2.758267	2.488319	0.319451
H	-1.317032	1.779236	-0.440958
H	5.596469	1.581148	0.163947
H	4.350190	1.004986	1.252377
H	4.172120	1.088428	-1.799225
H	3.280592	2.117296	-0.700123
H	6.010579	-0.802298	0.926466
H	5.863504	-0.668675	-0.812246
H	-2.125440	-0.197497	2.568438
H	-3.254363	0.379621	1.369633
H	0.199719	-3.201649	-1.880387
H	-2.215921	-2.781120	-2.092674
H	-3.914431	1.133824	-0.867268
H	-5.306269	0.433457	-1.725968
H	-3.676938	0.317267	-2.435720
H	3.710758	-3.312341	0.457495

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	1.730160
S2	O9	1.453824
S2	C25	1.800531
S2	O8	1.453637
S2	C29	1.786083
O3	C10	1.416915
O3	C13	1.412835
O4	C14	1.402438
O4	C23	1.398046
O5	C19	1.212082
O6	C20	1.297655
O6	H52	1.005962
O7	C21	1.231379
C10	H30	1.095882
C10	C14	1.522038
C10	C11	1.531022
C11	H31	1.092298
C11	H32	1.089509
C11	C12	1.525506
C12	H34	1.090886
C12	H33	1.090886
C12	C13	1.520828
C13	H36	1.092488
C13	H35	1.097876
C14	H37	1.100942
C14	H38	1.100631
C15	C20	1.383928
C15	C19	1.467120
C15	C21	1.450732
C16	H39	1.090233
C16	H40	1.092854
C16	C17	1.518221
C16	C18	1.519410
C17	H42	1.090528
C17	H41	1.096388
C17	C19	1.514025
C18	C20	1.491785
C18	H44	1.096491
C18	H43	1.091428
C21	C24	1.493750
C22	C26	1.393919
C22	C23	1.521176
C22	C25	1.401617
C23	H46	1.090934
C23	H45	1.092470
C24	C26	1.388525
C24	C27	1.382329
C25	C28	1.387247
C27	H47	1.081454
C27	C28	1.380559
C28	H48	1.080244
C29	H51	1.087422
C29	H49	1.086004
C29	H50	1.089722

Total SCF energy

	Value	Units
Total Energy	-2161.06783147	Eh
Nuclear Repulsion	3440.96776765	Eh
Electronic Energy	-5602.03559911	Eh
One Electron Energy	-9811.23177215	Eh
Two Electron Energy	4209.19617304	Eh
Potential Energy	-4315.20977875	Eh
Kinetic Energy	2154.14194729	Eh
Virial Ratio	2.00321515
Dispersion correction	-0.034095664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.46014	-7.59149	2.86865
y	29.28087	-28.00521	1.27566
z	-9.29183	8.54252	-0.74931
μ [Debye]			8.20410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.06783147	Eh
Final Single Point Energy	-2161.10192713
Nuclear Repulsion	3440.96776765	Eh
Dispersion correction	-0.034095664	Eh

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