Kadethrin_CONF135_water

Title:	Kadethrin_CONF135_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460893
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_CONF135_water
S	-0.063946	-3.482864	-3.515007
O	2.155585	1.378519	-0.895434
O	2.896846	2.384145	0.958861
O	-1.040781	-1.302127	-2.438593
O	-1.262468	3.546513	0.629865
C	1.942666	-0.550925	1.888213
C	2.121397	-1.225962	0.542735
C	2.904050	0.026076	0.891463
C	0.671125	0.201773	2.202920
C	2.529601	-1.256336	3.084364
C	1.051947	-1.266566	-0.457030
C	2.650353	1.379042	0.332734
C	1.002751	-2.141376	-1.470430
C	2.026838	-3.163445	-1.858748
C	-0.147712	-2.120993	-2.393374
C	1.319317	-4.272383	-2.634983
C	1.630344	2.621879	-1.410546
C	0.306248	2.872904	-0.787985
C	-0.894941	2.134305	-1.036199
C	0.020425	3.712617	0.233705
C	-1.811297	2.573071	-0.144078
C	-3.175916	2.099457	0.204857
C	-3.101155	1.008621	1.249051
C	-2.924186	-0.318487	0.863550
C	-3.149944	1.312947	2.605988
C	-2.817685	-1.323337	1.814415
C	-3.035847	0.309469	3.560277
C	-2.873941	-1.012149	3.167467
H	2.743489	-2.114430	0.563072
H	3.957573	-0.133580	1.102068
H	0.233666	0.723851	1.351458
H	-0.084691	-0.482208	2.591421
H	0.864910	0.950504	2.973174
H	3.444209	-1.793657	2.830729
H	2.769101	-0.541791	3.874332
H	1.818586	-1.977120	3.492673
H	0.223906	-0.573963	-0.348791
H	2.548388	-3.587225	-1.001164
H	2.782110	-2.697283	-2.497375
H	0.918225	-5.036927	-1.971097
H	1.974063	-4.751536	-3.359702
H	2.329401	3.440711	-1.242745
H	1.545826	2.458067	-2.482826
H	-1.041087	1.356936	-1.769205
H	0.598223	4.458310	0.756607
H	-3.786940	2.929746	0.564683
H	-3.652014	1.716155	-0.698321
H	-2.867603	-0.568200	-0.189964
H	-3.284068	2.340995	2.921416
H	-2.688248	-2.350468	1.498156
H	-3.077058	0.561403	4.612343
H	-2.789939	-1.794738	3.910291

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	1.766287
S1	C16	1.819670
O2	C17	1.444702
O2	C12	1.324082
O3	C12	1.209556
O4	C15	1.212501
O5	C20	1.352903
O5	C21	1.359335
C6	C7	1.515893
C6	C9	1.510765
C6	C8	1.500233
C6	C10	1.507606
C7	C8	1.517154
C7	C11	1.464548
C7	H29	1.084798
C8	C12	1.485617
C8	H30	1.086165
C9	H33	1.091532
C9	H31	1.090378
C9	H32	1.090881
C10	H34	1.090666
C10	H36	1.091690
C10	H35	1.091780
C11	C13	1.339661
C11	H37	1.084927
C13	C14	1.498055
C13	C15	1.475061
C14	H38	1.089520
C14	H39	1.093429
C14	C16	1.527374
C16	H41	1.087887
C16	H40	1.089104
C17	H42	1.089644
C17	H43	1.088008
C17	C18	1.484529
C18	C20	1.353020
C18	C19	1.431780
C19	H44	1.078406
C19	C21	1.352074
C20	H45	1.078580
C21	C22	1.486018
C22	H47	1.090560
C22	H46	1.091881
C22	C23	1.511904
C23	C25	1.391500
C23	C24	1.393250
C24	H48	1.084182
C24	C26	1.387519
C25	H49	1.083682
C25	C27	1.389480
C26	H50	1.082484
C26	C28	1.389515
C27	H51	1.082595
C27	C28	1.388232
C28	H52	1.082261

Solvation input


CPCM Dielectric	-0.04174722Eh
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	-1590.09402408	Eh
Nuclear Repulsion	2854.54728486	Eh
Electronic Energy	-4444.64130894	Eh
One Electron Energy	-7850.28189366	Eh
Two Electron Energy	3405.64058473	Eh
Potential Energy	-3174.29193397	Eh
Kinetic Energy	1584.19790989	Eh
Virial Ratio	2.00372183
Dispersion correction	-0.032570648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.05012	-3.42747	1.62265
y	-6.59569	4.70191	-1.89378
z	16.33414	-15.81421	0.51993
μ [Debye]			6.47522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09402408	Eh
Final Single Point Energy	-1590.12659473
CPCM Dielectric	-0.04174722	Eh
Nuclear Repulsion	2854.54728486	Eh
Dispersion correction	-0.032570648	Eh

Report data

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