Kadethrin_CONF129_water

Title:	Kadethrin_CONF129_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418293
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_CONF129_water
S	-1.528556	-3.450291	0.685665
O	2.767575	1.881677	0.475776
O	2.371919	2.686875	-1.569614
O	-0.846420	-1.108427	1.659117
O	-1.313376	2.040255	1.906047
C	3.847896	-0.655295	-0.661400
C	2.429761	-0.797261	-1.169481
C	3.217786	0.497631	-1.386699
C	4.134282	-0.674184	0.821511
C	4.902780	-1.390419	-1.455851
C	1.296177	-0.874788	-0.245825
C	2.745870	1.791925	-0.843335
C	0.413878	-1.882778	-0.244013
C	0.432124	-3.097471	-1.121001
C	-0.631792	-1.932717	0.797266
C	-0.907892	-3.817369	-0.981566
C	2.120830	3.001927	1.114988
C	0.654386	2.775457	1.187654
C	-0.339475	3.051181	0.192341
C	-0.000922	2.159693	2.199971
C	-1.512041	2.583686	0.677607
C	-2.878349	2.503529	0.104486
C	-3.226612	1.090777	-0.299351
C	-4.037393	0.296147	0.504437
C	-2.710312	0.552122	-1.474946
C	-4.342199	-1.006527	0.131838
C	-3.015299	-0.748246	-1.851336
C	-3.836044	-1.530260	-1.049042
H	2.324485	-1.394241	-2.068647
H	3.538616	0.618456	-2.415265
H	3.317164	-0.327820	1.446566
H	4.355510	-1.700160	1.120356
H	5.014523	-0.072110	1.051027
H	4.968080	-2.431406	-1.135659
H	4.691317	-1.381120	-2.525447
H	5.882334	-0.932996	-1.304677
H	1.174430	-0.095915	0.498682
H	1.240271	-3.763036	-0.808515
H	0.610700	-2.847488	-2.167432
H	-0.810998	-4.894034	-1.098512
H	-1.638221	-3.456235	-1.704568
H	2.557287	3.034976	2.111073
H	2.370686	3.931424	0.604177
H	-0.198795	3.536042	-0.760129
H	0.324192	1.776576	3.154927
H	-3.613915	2.880436	0.819407
H	-2.913359	3.160967	-0.765314
H	-4.441119	0.701281	1.424811
H	-2.070126	1.158953	-2.105139
H	-4.975085	-1.613251	0.766536
H	-2.614341	-1.150780	-2.772891
H	-4.074075	-2.544805	-1.340434

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	1.816488
S1	C15	1.766259
O2	C12	1.322339
O2	C17	1.442855
O3	C12	1.211716
O4	C15	1.211737
O5	C21	1.357884
O5	C20	1.350256
C6	C8	1.500778
C6	C9	1.510430
C6	C7	1.513079
C6	C10	1.511403
C7	H29	1.084420
C7	C11	1.464296
C7	C8	1.531311
C8	H30	1.084195
C8	C12	1.480927
C9	H32	1.091273
C9	H33	1.090869
C9	H31	1.085515
C10	H34	1.091073
C10	H35	1.090339
C10	H36	1.091611
C11	C13	1.339589
C11	H37	1.084323
C13	C14	1.498306
C13	C15	1.476544
C14	H38	1.092578
C14	H39	1.090596
C14	C16	1.527527
C16	H41	1.089280
C16	H40	1.087323
C17	H43	1.089642
C17	H42	1.088013
C17	C18	1.485607
C18	C20	1.354023
C18	C19	1.433329
C19	C21	1.352385
C19	H44	1.077998
C20	H45	1.079082
C21	C22	1.483809
C22	H47	1.090872
C22	C23	1.510046
C22	H46	1.092808
C23	C25	1.392386
C23	C24	1.390999
C24	C26	1.388775
C24	H48	1.083613
C25	H49	1.084078
C25	C27	1.387676
C26	H50	1.082359
C26	C28	1.387432
C27	H51	1.082619
C27	C28	1.388828
C28	H52	1.082067

Solvation input


CPCM Dielectric	-0.05019417Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1590.09331736	Eh
Nuclear Repulsion	2894.98323958	Eh
Electronic Energy	-4485.07655694	Eh
One Electron Energy	-7932.22992582	Eh
Two Electron Energy	3447.15336888	Eh
Potential Energy	-3174.31653717	Eh
Kinetic Energy	1584.22321981	Eh
Virial Ratio	2.00370535
Dispersion correction	-0.033050049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.24289	-12.66540	1.57749
y	-6.70445	5.08524	-1.61922
z	-8.81795	7.42260	-1.39535
μ [Debye]			6.75245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09331736	Eh
Final Single Point Energy	-1590.12636741
CPCM Dielectric	-0.05019417	Eh
Nuclear Repulsion	2894.98323958	Eh
Dispersion correction	-0.033050049	Eh

Report data

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