Kadethrin_CONF169_gas

Title:	Kadethrin_CONF169_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411523
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_CONF169_gas
S	0.009944	0.840964	-3.975915
O	2.260717	1.548937	0.660694
O	1.618396	0.496741	2.532349
O	-1.125635	-0.649476	-2.126344
O	-1.755895	2.224365	-0.986316
C	2.821110	-2.019916	1.158692
C	2.710088	-1.385977	-0.205163
C	3.131017	-0.567315	1.004345
C	1.572897	-2.476848	1.876416
C	4.002702	-2.933619	1.385174
C	1.411442	-1.141161	-0.860523
C	2.241547	0.520256	1.507575
C	1.255939	-0.367355	-1.935988
C	2.304962	0.448112	-2.618893
C	-0.092706	-0.188989	-2.526037
C	1.823390	0.761282	-4.036598
C	1.348469	2.632914	0.896541
C	-0.001432	2.313984	0.365599
C	-0.983355	1.441718	0.934545
C	-0.532876	2.749435	-0.801592
C	-2.020660	1.420718	0.066281
C	-3.318312	0.691543	0.073742
C	-3.334083	-0.341429	1.167549
C	-3.945784	-0.084074	2.387465
C	-2.680704	-1.557945	0.987789
C	-3.909232	-1.021124	3.411317
C	-2.642282	-2.494906	2.007871
C	-3.255566	-2.228458	3.224582
H	3.521673	-1.592149	-0.898266
H	4.180308	-0.283236	1.017806
H	1.743401	-2.500122	2.952220
H	0.703413	-1.843981	1.713543
H	1.315330	-3.487706	1.554796
H	3.778988	-3.947821	1.050512
H	4.889830	-2.596457	0.846467
H	4.257915	-2.980621	2.445048
H	0.526042	-1.616970	-0.451946
H	3.272705	-0.055224	-2.648390
H	2.448190	1.374627	-2.057968
H	2.118521	-0.017708	-4.739452
H	2.212839	1.710124	-4.401136
H	1.314577	2.874011	1.959832
H	1.781224	3.482371	0.369072
H	-0.915142	0.900007	1.862642
H	-0.168407	3.411184	-1.571035
H	-4.147027	1.394402	0.205744
H	-3.467127	0.215436	-0.898756
H	-4.452138	0.861424	2.542266
H	-2.195407	-1.761761	0.041087
H	-4.389977	-0.804360	4.356345
H	-2.131865	-3.437076	1.853733
H	-3.223754	-2.959246	4.022156

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	C15	1.781428
S1	C16	1.816210
O2	C12	1.332576
O2	C17	1.436254
O3	C12	1.199597
O4	C15	1.199477
O5	C20	1.343725
O5	C21	1.350522
C6	C10	1.510731
C6	C9	1.510613
C6	C7	1.508080
C6	C8	1.493290
C7	H29	1.087000
C7	C11	1.475098
C7	C8	1.519967
C8	H30	1.087149
C8	C12	1.492383
C9	H31	1.089480
C9	H33	1.091611
C9	H32	1.087681
C10	H36	1.091181
C10	H35	1.091274
C10	H34	1.091170
C11	C13	1.334010
C11	H37	1.085017
C13	C14	1.493919
C13	C15	1.482840
C14	H39	1.092511
C14	H38	1.091212
C14	C16	1.529665
C16	H41	1.088513
C16	H40	1.089923
C17	H43	1.089531
C17	H42	1.090809
C17	C18	1.485210
C18	C19	1.431335
C18	C20	1.354395
C19	H44	1.076786
C19	C21	1.352895
C20	H45	1.078328
C21	C22	1.488507
C22	H46	1.094625
C22	H47	1.092967
C22	C23	1.504558
C23	C24	1.388742
C23	C25	1.392526
C24	H48	1.083662
C24	C26	1.388406
C25	H49	1.083189
C25	C27	1.385619
C26	H50	1.082211
C26	C28	1.385570
C27	H51	1.082575
C27	C28	1.388343
C28	H52	1.082214

Total SCF energy

	Value	Units
Total Energy	-1590.07419406	Eh
Nuclear Repulsion	2913.95753495	Eh
Electronic Energy	-4504.03172901	Eh
One Electron Energy	-7968.34660003	Eh
Two Electron Energy	3464.31487102	Eh
Potential Energy	-3174.35625681	Eh
Kinetic Energy	1584.28206275	Eh
Virial Ratio	2.00365600
Dispersion correction	-0.033960386	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.94691	-10.12098	1.82594
y	-12.84979	12.97550	0.12571
z	10.62377	-10.98081	-0.35704
μ [Debye]			4.73984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07419406	Eh
Final Single Point Energy	-1590.10815444
Nuclear Repulsion	2913.95753495	Eh
Dispersion correction	-0.033960386	Eh

Report data

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