Kadethrin_CONF139_gas

Title:	Kadethrin_CONF139_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411531
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H24O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Kadethrin_CONF139_gas
S	-0.722299	-3.038450	-0.905429
O	2.343118	1.941589	-1.058521
O	2.226547	1.612739	1.149107
O	-0.066673	-2.310859	1.539417
O	-1.916254	0.756687	-1.751292
C	4.764130	-0.091411	0.944224
C	3.820751	-0.909138	0.122728
C	3.974995	0.591888	-0.140148
C	4.509748	0.153918	2.412299
C	6.234524	-0.264843	0.633714
C	2.533801	-1.429432	0.629619
C	2.776731	1.433794	0.096116
C	1.546410	-1.819454	-0.177502
C	1.513595	-1.747230	-1.669347
C	0.277741	-2.338639	0.391698
C	0.561135	-2.832623	-2.173526
C	1.109600	2.673510	-1.031552
C	-0.086233	1.787951	-1.034014
C	-0.651955	1.033620	0.044936
C	-0.903572	1.570352	-2.093061
C	-1.761461	0.434338	-0.446971
C	-2.824810	-0.387797	0.189197
C	-3.999875	0.456047	0.623733
C	-4.999100	0.805318	-0.278185
C	-4.084294	0.925613	1.929571
C	-6.059313	1.607234	0.116594
C	-5.143429	1.726701	2.328596
C	-6.134634	2.071151	1.421832
H	4.270750	-1.526546	-0.650543
H	4.513649	0.841621	-1.047542
H	3.460145	0.224439	2.677021
H	4.957107	-0.654054	2.993965
H	4.982423	1.085761	2.724909
H	6.412780	-0.454898	-0.425860
H	6.796660	0.629084	0.908210
H	6.648652	-1.104461	1.194131
H	2.380151	-1.500845	1.700676
H	2.499608	-1.865009	-2.120768
H	1.140188	-0.761585	-1.963887
H	1.077276	-3.782552	-2.310796
H	0.091247	-2.558868	-3.115898
H	1.092123	3.348678	-0.174693
H	1.130199	3.279092	-1.937137
H	-0.280957	0.958938	1.052865
H	-0.887938	1.928464	-3.110362
H	-3.151274	-1.168851	-0.500923
H	-2.391784	-0.897283	1.051182
H	-4.947669	0.446730	-1.299287
H	-3.312870	0.659883	2.642753
H	-6.830054	1.869492	-0.596603
H	-5.195215	2.079896	3.350420
H	-6.962783	2.695020	1.731450

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C16	1.815940
S1	C15	1.781110
O2	C12	1.333815
O2	C17	1.434574
O3	C12	1.201463
O4	C15	1.198604
O5	C21	1.352451
O5	C20	1.343273
C6	C9	1.510013
C6	C8	1.505156
C6	C7	1.494489
C6	C10	1.512797
C7	C11	1.477797
C7	H29	1.087033
C7	C8	1.531657
C8	C12	1.483396
C8	H30	1.084379
C9	H33	1.090632
C9	H31	1.084766
C9	H32	1.091460
C10	H36	1.091113
C10	H34	1.091143
C10	H35	1.091078
C11	H37	1.084376
C11	C13	1.333605
C13	C14	1.493953
C13	C15	1.484272
C14	H38	1.090814
C14	H39	1.094387
C14	C16	1.529528
C16	H40	1.089775
C16	H41	1.088026
C17	H43	1.089605
C17	H42	1.091038
C17	C18	1.488031
C18	C19	1.432896
C18	C20	1.355350
C19	H44	1.076633
C19	C21	1.353556
C20	H45	1.078606
C21	C22	1.487053
C22	H47	1.090920
C22	C23	1.510520
C22	H46	1.092195
C23	C24	1.390646
C23	C25	1.390263
C24	C26	1.386712
C24	H48	1.083457
C25	C27	1.386625
C25	H49	1.083668
C26	H50	1.082345
C26	C28	1.387277
C27	H51	1.082383
C27	C28	1.386850
C28	H52	1.082084

Total SCF energy

	Value	Units
Total Energy	-1590.07679080	Eh
Nuclear Repulsion	2822.36101298	Eh
Electronic Energy	-4412.43780378	Eh
One Electron Energy	-7784.87553937	Eh
Two Electron Energy	3372.43773560	Eh
Potential Energy	-3174.35581187	Eh
Kinetic Energy	1584.27902107	Eh
Virial Ratio	2.00365956
Dispersion correction	-0.031104848	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.49737	-15.08462	1.41275
y	3.43696	-3.19488	0.24208
z	2.28821	-3.81399	-1.52578
μ [Debye]			5.32109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.0767908	Eh
Final Single Point Energy	-1590.10789564
Nuclear Repulsion	2822.36101298	Eh
Dispersion correction	-0.031104848	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License