tefuryltrione_CONF20_gas

Title:	tefuryltrione_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376615
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_CONF20_gas
Cl	0.724454	-0.713413	2.265040
S	-3.897828	-0.801753	-0.839451
O	-1.993859	3.597753	-0.435419
O	-2.325576	1.456191	1.396980
O	1.750812	0.655886	-0.659446
O	4.553573	-2.956000	0.409164
O	2.147438	-3.363699	0.159469
O	-4.212785	-1.582419	-2.027075
O	-4.659770	-1.022565	0.378650
C	-1.407399	3.582632	0.844422
C	-0.118149	4.388164	0.680020
C	0.321371	4.040087	-0.747470
C	-0.970129	3.524161	-1.408512
C	-1.117648	2.171899	1.332089
C	3.046760	-1.212072	-0.062698
C	5.331738	0.439785	-0.616029
C	4.035598	1.121954	-0.209740
C	5.534027	-0.831684	0.189522
C	2.834667	0.212173	-0.346347
C	4.323182	-1.703863	0.171200
C	1.948876	-2.159048	-0.010602
C	-1.507968	-0.709992	0.698360
C	-2.199243	0.108232	1.771790
C	0.527021	-1.733949	-0.184294
C	-2.140411	-1.074749	-0.501465
C	-0.169100	-1.072967	0.819809
C	-0.136938	-2.092233	-1.339467
C	-1.470539	-1.762959	-1.498759
C	-3.998678	0.917052	-1.291996
H	-2.113543	4.058283	1.530936
H	-0.334019	5.453068	0.774694
H	0.638360	4.143266	1.426979
H	1.087759	3.265709	-0.750800
H	0.729159	4.906666	-1.267094
H	-1.278165	4.128020	-2.264356
H	-0.834856	2.495045	-1.761173
H	-0.393043	1.684755	0.665246
H	-0.647826	2.229431	2.324892
H	5.305235	0.198562	-1.681593
H	6.178628	1.110622	-0.469711
H	3.852725	2.024455	-0.793037
H	4.092816	1.430578	0.841120
H	5.743792	-0.586972	1.237605
H	6.389920	-1.407576	-0.166333
H	-1.657795	0.012855	2.716891
H	-3.205649	-0.265353	1.936943
H	0.383994	-2.630218	-2.119919
H	-1.993253	-2.058837	-2.396476
H	-5.049241	1.114229	-1.504313
H	-3.406279	1.081708	-2.188866
H	-3.646877	1.552457	-0.485895
H	3.660365	-3.429773	0.371450

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	1.736782
S2	C25	1.810325
S2	C29	1.780241
S2	O8	1.455709
S2	O9	1.453645
O3	C13	1.414337
O3	C10	1.407891
O4	C14	1.405539
O4	C23	1.404790
O5	C19	1.212293
O6	C20	1.295204
O6	H52	1.011782
O7	C21	1.232694
C10	C14	1.520507
C10	H30	1.093702
C10	C11	1.529077
C11	H32	1.090976
C11	C12	1.533644
C11	H31	1.090680
C12	H34	1.089614
C12	H33	1.089506
C12	C13	1.539847
C13	H36	1.096243
C13	H35	1.091788
C14	H38	1.099864
C14	H37	1.098654
C15	C20	1.387739
C15	C21	1.450802
C15	C19	1.467622
C16	H39	1.092848
C16	H40	1.090254
C16	C17	1.520001
C16	C18	1.518706
C17	C19	1.512811
C17	H42	1.096736
C17	H41	1.090039
C18	C20	1.492373
C18	H43	1.096523
C18	H44	1.091255
C21	C24	1.494172
C22	C25	1.404497
C22	C26	1.392504
C22	C23	1.516444
C23	H45	1.093379
C23	H46	1.086137
C24	C27	1.379722
C24	C26	1.389138
C25	C28	1.384542
C27	H47	1.081621
C27	C28	1.382855
C28	H48	1.080125
C29	H49	1.089789
C29	H50	1.087393
C29	H51	1.085036

Total SCF energy

	Value	Units
Total Energy	-2161.07185175	Eh
Nuclear Repulsion	3447.71597980	Eh
Electronic Energy	-5608.78783155	Eh
One Electron Energy	-9825.07419218	Eh
Two Electron Energy	4216.28636063	Eh
Potential Energy	-4315.20042870	Eh
Kinetic Energy	2154.12857695	Eh
Virial Ratio	2.00322324
Dispersion correction	-0.033980697	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.16723	-8.40017	3.76706
y	29.45596	-27.94380	1.51216
z	-7.55130	7.49213	-0.05917
μ [Debye]			10.31885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.07185175	Eh
Final Single Point Energy	-2161.10583245
Nuclear Repulsion	3447.7159798	Eh
Dispersion correction	-0.033980697	Eh

Report data

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