tefuryltrione_CONF329_gas

Title:	tefuryltrione_CONF329_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376597
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_CONF329_gas
Cl	1.846325	0.840721	-0.873650
S	-3.496004	-0.589429	-0.233293
O	-2.727257	3.863117	1.549892
O	-1.735212	2.371670	-0.636528
O	1.673598	-2.482180	-1.697096
O	5.035001	-1.881896	1.530663
O	2.761080	-1.090880	2.026005
O	-3.746629	-0.090772	-1.575312
O	-4.067257	-1.864205	0.175521
C	-1.548024	4.225955	0.851197
C	-1.960502	5.274914	-0.186759
C	-3.254547	5.828572	0.398520
C	-3.836113	4.585950	1.054235
C	-0.870460	2.999837	0.274281
C	3.281917	-2.103182	-0.023141
C	4.992681	-3.840061	-1.529568
C	3.888475	-3.109933	-2.275425
C	5.623638	-2.925612	-0.492960
C	2.828117	-2.559476	-1.346848
C	4.597649	-2.278934	0.376261
C	2.386528	-1.447601	0.906524
C	-0.768771	0.143071	-0.521307
C	-1.150787	1.332814	-1.379652
C	0.951145	-1.204005	0.569203
C	-1.718017	-0.716243	0.053506
C	0.563518	-0.137833	-0.231103
C	-0.014502	-2.007737	1.138766
C	-1.349502	-1.774707	0.867219
C	-4.023962	0.632561	0.952449
H	-0.841578	4.667799	1.567709
H	-1.191201	6.034193	-0.326793
H	-2.150143	4.809042	-1.155100
H	-3.917208	6.260292	-0.351336
H	-3.047288	6.598470	1.145156
H	-4.510249	4.809276	1.883739
H	-4.392305	3.989177	0.319779
H	0.062335	3.314793	-0.215377
H	-0.588321	2.320473	1.090169
H	4.584180	-4.726069	-1.036886
H	5.754508	-4.193883	-2.224713
H	3.401453	-3.749685	-3.011004
H	4.311549	-2.261308	-2.826062
H	6.187480	-2.124929	-0.986371
H	6.337817	-3.455598	0.139523
H	-1.883305	1.030012	-2.121488
H	-0.269529	1.691530	-1.916867
H	0.272176	-2.833185	1.776249
H	-2.103356	-2.428316	1.281064
H	-3.523362	1.578530	0.773101
H	-3.808965	0.271645	1.955489
H	-5.101026	0.741251	0.825480
H	4.250656	-1.462674	2.010999

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	1.736672
S2	O9	1.455511
S2	O8	1.453440
S2	C25	1.805429
S2	C29	1.782690
O3	C10	1.417892
O3	C13	1.413409
O4	C14	1.404266
O4	C23	1.404638
O5	C19	1.208951
O6	H52	1.010775
O6	C20	1.296750
O7	C21	1.233198
C10	C14	1.515022
C10	H30	1.098946
C10	C11	1.532255
C11	H32	1.091185
C11	H31	1.089926
C11	C12	1.524349
C12	H33	1.089856
C12	H34	1.092321
C12	C13	1.520622
C13	H35	1.091976
C13	H36	1.097685
C14	H37	1.099577
C14	H38	1.098550
C15	C21	1.447683
C15	C19	1.471849
C15	C20	1.386204
C16	H40	1.090320
C16	C17	1.519428
C16	C18	1.519500
C16	H39	1.092986
C17	C19	1.513148
C17	H42	1.096520
C17	H41	1.089747
C18	H43	1.096570
C18	C20	1.492110
C18	H44	1.091316
C21	C24	1.494473
C22	C26	1.392164
C22	C23	1.515975
C22	C25	1.403531
C23	H45	1.085630
C23	H46	1.092654
C24	C26	1.388332
C24	C27	1.379442
C25	C28	1.385019
C27	H47	1.081635
C27	C28	1.382124
C28	H48	1.080170
C29	H49	1.085184
C29	H51	1.089955
C29	H50	1.087462

Total SCF energy

	Value	Units
Total Energy	-2161.07148288	Eh
Nuclear Repulsion	3338.70820043	Eh
Electronic Energy	-5499.77968331	Eh
One Electron Energy	-9607.51715834	Eh
Two Electron Energy	4107.73747503	Eh
Potential Energy	-4315.21698291	Eh
Kinetic Energy	2154.14550003	Eh
Virial Ratio	2.00321519
Dispersion correction	-0.031266847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.89989	7.41080	2.51091
y	17.35207	-16.81261	0.53946
z	1.00365	-0.73971	0.26394
μ [Debye]			6.56225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.07148288	Eh
Final Single Point Energy	-2161.10274973
Nuclear Repulsion	3338.70820043	Eh
Dispersion correction	-0.031266847	Eh

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