Kadethrin_CONF55_gas

Title:	Kadethrin_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411506
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_CONF55_gas
S	-1.408856	-2.154227	0.962469
O	2.268463	2.170640	-0.726745
O	2.809954	0.994315	1.094293
O	0.751432	-2.928531	2.266602
O	-1.509712	1.684330	1.505933
C	4.621756	-0.707168	-0.725513
C	3.256092	-1.275124	-0.906520
C	3.486932	0.231551	-1.072365
C	5.285834	-0.691559	0.629892
C	5.600923	-0.948848	-1.852390
C	2.427462	-1.774167	0.209211
C	2.847555	1.144877	-0.098765
C	1.111648	-1.951649	0.099818
C	0.256683	-1.665267	-1.091733
C	0.323250	-2.432732	1.263174
C	-1.113853	-1.231623	-0.574109
C	1.559561	3.108525	0.092497
C	0.189628	2.646288	0.454778
C	-1.030403	2.980197	-0.215043
C	-0.174881	1.850940	1.491541
C	-2.029142	2.372925	0.468188
C	-3.501809	2.310990	0.267939
C	-3.959392	0.993935	-0.315017
C	-4.230099	-0.095193	0.506189
C	-4.088500	0.842299	-1.691569
C	-4.630184	-1.308135	-0.036592
C	-4.487700	-0.368195	-2.238102
C	-4.761965	-1.447878	-1.410435
H	3.072810	-1.777878	-1.852121
H	3.468442	0.593227	-2.093883
H	4.600671	-0.537325	1.456854
H	5.805579	-1.638240	0.788284
H	6.032067	0.103193	0.672504
H	6.357833	-0.163791	-1.886223
H	6.114227	-1.901764	-1.714282
H	5.109228	-0.977737	-2.825859
H	2.900785	-2.002536	1.157088
H	0.151893	-2.571220	-1.697133
H	0.680704	-0.890471	-1.732190
H	-1.916154	-1.443611	-1.277124
H	-1.126952	-0.166103	-0.357243
H	2.142020	3.342903	0.984273
H	1.498630	4.010564	-0.515024
H	-1.141791	3.602036	-1.089293
H	0.388628	1.351783	2.262069
H	-4.012560	2.496573	1.216891
H	-3.784399	3.127673	-0.398809
H	-4.122226	0.000112	1.579549
H	-3.878424	1.681848	-2.344112
H	-4.833353	-2.146531	0.616330
H	-4.589523	-0.466629	-3.311200
H	-5.077384	-2.392513	-1.833678

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	1.779938
S1	C16	1.816397
O2	C17	1.432944
O2	C12	1.334877
O3	C12	1.203109
O4	C15	1.198342
O5	C20	1.345266
O5	C21	1.349402
C6	C9	1.509426
C6	C7	1.490093
C6	C10	1.512293
C6	C8	1.513052
C7	H29	1.086515
C7	C11	1.476661
C7	C8	1.533252
C8	H30	1.083813
C8	C12	1.480157
C9	H33	1.091013
C9	H31	1.084944
C9	H32	1.091525
C10	H36	1.090981
C10	H35	1.091148
C10	H34	1.091042
C11	H37	1.083816
C11	C13	1.332229
C13	C15	1.485399
C13	C14	1.494247
C14	C16	1.527858
C14	H38	1.094642
C14	H39	1.091003
C16	H41	1.087444
C16	H40	1.087592
C17	H42	1.090622
C17	H43	1.089251
C17	C18	1.490512
C18	C20	1.356585
C18	C19	1.431304
C19	H44	1.078612
C19	C21	1.353907
C20	H45	1.077225
C21	C22	1.487509
C22	H46	1.093534
C22	H47	1.091504
C22	C23	1.511242
C23	C25	1.390884
C23	C24	1.390633
C24	H48	1.082969
C24	C26	1.387771
C25	H49	1.083876
C25	C27	1.386851
C26	H50	1.081893
C26	C28	1.387205
C27	C28	1.387793
C27	H51	1.082403
C28	H52	1.082109

Total SCF energy

	Value	Units
Total Energy	-1590.07862369	Eh
Nuclear Repulsion	2860.58849189	Eh
Electronic Energy	-4450.66711558	Eh
One Electron Energy	-7861.11763163	Eh
Two Electron Energy	3410.45051605	Eh
Potential Energy	-3174.35697623	Eh
Kinetic Energy	1584.27835254	Eh
Virial Ratio	2.00366114
Dispersion correction	-0.032338784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.01123	-12.92987	0.08136
y	1.59168	-0.40839	1.18328
z	-13.38422	11.30708	-2.07715
μ [Debye]			6.07980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07862369	Eh
Final Single Point Energy	-1590.11096247
Nuclear Repulsion	2860.58849189	Eh
Dispersion correction	-0.032338784	Eh

Report data

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