Kadethrin_CONF88_gas

Title:	Kadethrin_CONF88_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460867
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H24O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Kadethrin_CONF88_gas
S	-0.992376	-2.551556	-2.209487
O	2.370732	2.362423	-0.099785
O	1.624313	1.043383	1.542676
O	-0.501878	-2.953891	0.349556
O	-1.449327	1.785664	-2.134902
C	4.202235	-0.616210	1.193181
C	3.371330	-1.014529	0.013783
C	3.613919	0.467611	0.331331
C	3.722110	-0.872061	2.601333
C	5.695716	-0.800650	1.044482
C	2.023787	-1.593536	0.142061
C	2.437656	1.293519	0.694419
C	1.241803	-1.870647	-0.902861
C	1.527326	-1.613561	-2.348394
C	-0.077558	-2.507520	-0.678880
C	0.184220	-1.464599	-3.067680
C	1.188117	3.168668	-0.010107
C	0.003381	2.502709	-0.619476
C	-1.014919	1.739336	0.035172
C	-0.323147	2.493166	-1.933683
C	-1.871712	1.332020	-0.929122
C	-3.112089	0.506735	-0.905657
C	-3.646295	0.364971	0.494408
C	-4.521912	1.314231	1.011525
C	-3.247454	-0.690973	1.305979
C	-4.994248	1.210394	2.310397
C	-3.714004	-0.794134	2.608863
C	-4.589428	0.154639	3.114446
H	3.918382	-1.352233	-0.861382
H	4.302148	0.963122	-0.343857
H	3.982643	-1.890283	2.894940
H	4.220438	-0.192141	3.293527
H	2.654264	-0.738999	2.736702
H	6.238219	-0.113398	1.695436
H	5.985320	-1.816886	1.316325
H	6.032678	-0.623554	0.022083
H	1.644324	-1.822400	1.130742
H	2.078286	-2.456419	-2.776684
H	2.132442	-0.717791	-2.494310
H	0.243986	-1.758360	-4.113627
H	-0.180881	-0.440170	-3.017554
H	0.989322	3.439843	1.027772
H	1.443830	4.077753	-0.552878
H	-1.088491	1.524457	1.087798
H	0.131532	2.941170	-2.803158
H	-3.866542	0.967603	-1.549886
H	-2.906862	-0.481085	-1.331799
H	-4.836662	2.145015	0.390867
H	-2.566621	-1.440889	0.922798
H	-5.679137	1.954672	2.695488
H	-3.391393	-1.621663	3.226902
H	-4.957281	0.071476	4.128798

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	1.817237
S1	C15	1.783701
O2	C12	1.333340
O2	C17	1.434103
O3	C12	1.201514
O4	C15	1.198739
O5	C20	1.345113
O5	C21	1.355768
C6	C8	1.504516
C6	C10	1.512156
C6	C9	1.509593
C6	C7	1.496677
C7	H29	1.085921
C7	C11	1.472269
C7	C8	1.535065
C8	C12	1.482414
C8	H30	1.084006
C9	H31	1.091265
C9	H33	1.084585
C9	H32	1.090759
C10	H35	1.091103
C10	H34	1.091039
C10	H36	1.090966
C11	C13	1.334223
C11	H37	1.083449
C13	C14	1.495721
C13	C15	1.482055
C14	H39	1.090807
C14	H38	1.094257
C14	C16	1.530848
C16	H40	1.088059
C16	H41	1.088699
C17	H43	1.089231
C17	H42	1.090985
C17	C18	1.489440
C18	C19	1.431166
C18	C20	1.354198
C19	H44	1.076851
C19	C21	1.352724
C20	H45	1.078623
C21	C22	1.490027
C22	H46	1.093906
C22	C23	1.505209
C22	H47	1.095218
C23	C25	1.390230
C23	C24	1.391118
C24	H48	1.083737
C24	C26	1.385984
C25	H49	1.082929
C25	C27	1.387738
C26	H50	1.082274
C26	C28	1.387441
C27	H51	1.082060
C27	C28	1.386417
C28	H52	1.082193

Total SCF energy

	Value	Units
Total Energy	-1590.07910631	Eh
Nuclear Repulsion	2840.99927459	Eh
Electronic Energy	-4431.07838090	Eh
One Electron Energy	-7822.18413800	Eh
Two Electron Energy	3391.10575709	Eh
Potential Energy	-3174.35419718	Eh
Kinetic Energy	1584.27509087	Eh
Virial Ratio	2.00366351
Dispersion correction	-0.030427129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.86242	-14.21369	1.64873
y	1.41740	-0.50027	0.91714
z	6.56205	-7.57760	-1.01555
μ [Debye]			5.44609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07910631	Eh
Final Single Point Energy	-1590.10953344
Nuclear Repulsion	2840.99927459	Eh
Dispersion correction	-0.030427129	Eh

Report data

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