tefuryltrione_CONF17_gas

Title:	tefuryltrione_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376618
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_CONF17_gas
Cl	0.677175	-0.806663	2.281878
S	-3.944195	-0.853791	-0.822170
O	-1.796014	3.419221	-0.541350
O	-2.322012	1.395419	1.419914
O	1.627066	0.606259	-0.707449
O	4.544483	-2.915608	0.358443
O	2.147918	-3.399430	0.119606
O	-4.267304	-1.626222	-2.012996
O	-4.713493	-1.066784	0.392812
C	-1.302085	3.459582	0.784791
C	0.036216	4.227175	0.733799
C	0.101491	4.737275	-0.705406
C	-0.732917	3.691310	-1.427741
C	-1.088975	2.064623	1.335888
C	2.976539	-1.216364	-0.079738
C	5.038947	0.675033	0.492805
C	3.925128	1.118154	-0.438418
C	5.447272	-0.752462	0.173666
C	2.727474	0.190898	-0.414603
C	4.268296	-1.666935	0.150970
C	1.908857	-2.198968	-0.023868
C	-1.556986	-0.789082	0.718255
C	-2.237097	0.041786	1.789549
C	0.475344	-1.808209	-0.174616
C	-2.192036	-1.150862	-0.480335
C	-0.218618	-1.156294	0.836474
C	-0.193608	-2.170125	-1.325992
C	-1.528109	-1.843145	-1.478943
C	-4.015876	0.868550	-1.268689
H	-2.045518	3.982547	1.395026
H	0.082918	5.026217	1.472719
H	0.873775	3.552373	0.932816
H	1.119625	4.810273	-1.087390
H	-0.361965	5.721552	-0.793085
H	-1.152511	4.037638	-2.373543
H	-0.132442	2.793566	-1.627670
H	-0.382006	1.537273	0.683206
H	-0.619472	2.138581	2.328491
H	5.899775	1.338049	0.402712
H	4.703070	0.735748	1.530875
H	4.293471	1.149052	-1.470708
H	3.576626	2.125176	-0.206575
H	6.175858	-1.139482	0.888141
H	5.928697	-0.800763	-0.810289
H	-1.707301	-0.073490	2.739205
H	-3.255126	-0.303649	1.943663
H	0.326481	-2.703584	-2.110120
H	-2.054809	-2.137497	-2.374796
H	-5.060800	1.080123	-1.494155
H	-3.406181	1.032232	-2.153653
H	-3.664840	1.492009	-0.453631
H	3.671648	-3.422063	0.296721

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	1.736053
S2	C25	1.809741
S2	C29	1.780723
S2	O8	1.455718
S2	O9	1.453742
O3	C13	1.410637
O3	C10	1.415714
O4	C14	1.405445
O4	C23	1.405761
O5	C19	1.212098
O6	C20	1.295573
O6	H52	1.011013
O7	C21	1.232414
C10	C14	1.514937
C10	H30	1.094793
C10	C11	1.543648
C11	H32	1.093833
C11	H31	1.089336
C11	C12	1.528324
C12	H33	1.089880
C12	H34	1.091458
C12	C13	1.520542
C13	H36	1.098402
C13	H35	1.091120
C14	H37	1.097222
C14	H38	1.100529
C15	C19	1.467840
C15	C20	1.387399
C15	C21	1.452094
C16	H39	1.090290
C16	H40	1.092744
C16	C17	1.517935
C16	C18	1.518658
C17	C19	1.514842
C17	H42	1.090549
C17	H41	1.096473
C18	C20	1.492233
C18	H43	1.091374
C18	H44	1.096481
C21	C24	1.493445
C22	C25	1.403849
C22	C26	1.392857
C22	C23	1.516761
C23	H45	1.093535
C23	H46	1.086029
C24	C26	1.388841
C24	C27	1.379908
C25	C28	1.384656
C27	C28	1.382463
C27	H47	1.081632
C28	H48	1.080097
C29	H50	1.087052
C29	H51	1.084549
C29	H49	1.089708

Total SCF energy

	Value	Units
Total Energy	-2161.07297897	Eh
Nuclear Repulsion	3443.45340601	Eh
Electronic Energy	-5604.52638498	Eh
One Electron Energy	-9816.67394606	Eh
Two Electron Energy	4212.14756109	Eh
Potential Energy	-4315.20766108	Eh
Kinetic Energy	2154.13468212	Eh
Virial Ratio	2.00322092
Dispersion correction	-0.033409123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.24283	-8.52631	3.71652
y	31.28816	-29.57941	1.70875
z	-6.48915	6.39662	-0.09253
μ [Debye]			10.39994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.07297897	Eh
Final Single Point Energy	-2161.10638809
Nuclear Repulsion	3443.45340601	Eh
Dispersion correction	-0.033409123	Eh

Report data

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