Kadethrin_CONF130_water

Title:	Kadethrin_CONF130_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418291
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_CONF130_water
S	-0.752160	-2.889522	0.575006
O	2.217065	1.980742	-1.102704
O	2.660231	1.493630	1.032404
O	0.872712	-2.286521	2.544418
O	-1.606363	0.682564	0.710679
C	5.075680	-0.141566	0.041461
C	3.912847	-1.003450	-0.309363
C	3.928222	0.473128	-0.728981
C	5.374248	0.219901	1.475900
C	6.330471	-0.341902	-0.777100
C	2.919735	-1.469878	0.677466
C	2.903657	1.358336	-0.145016
C	1.691604	-1.857029	0.320885
C	1.114523	-1.820388	-1.056754
C	0.724229	-2.304656	1.343420
C	-0.086635	-2.765445	-1.113371
C	1.065029	2.748701	-0.707009
C	-0.096976	1.872733	-0.398332
C	-0.991860	1.257957	-1.335708
C	-0.521612	1.477319	0.824764
C	-1.887755	0.548268	-0.610374
C	-3.094056	-0.240917	-0.972691
C	-4.361630	0.478038	-0.575636
C	-4.860369	0.376789	0.720711
C	-5.024502	1.294346	-1.487463
C	-5.993252	1.084419	1.099555
C	-6.160609	1.999168	-1.112900
C	-6.646010	1.899654	0.184199
H	4.039974	-1.672984	-1.156081
H	4.104052	0.636072	-1.785563
H	6.063765	-0.517263	1.890484
H	5.865466	1.192372	1.529354
H	4.504916	0.252710	2.125229
H	6.934269	0.566958	-0.789455
H	6.939220	-1.140938	-0.351028
H	6.105404	-0.608626	-1.810294
H	3.202893	-1.509084	1.724027
H	1.843420	-2.100965	-1.817426
H	0.791404	-0.800921	-1.283576
H	0.201411	-3.762008	-1.443333
H	-0.868414	-2.396613	-1.773847
H	1.308707	3.399770	0.132734
H	0.851683	3.379409	-1.567916
H	-0.970891	1.346920	-2.410784
H	-0.174751	1.680553	1.825483
H	-3.077198	-0.405989	-2.050434
H	-3.056033	-1.224301	-0.496203
H	-4.362893	-0.263170	1.439798
H	-4.648836	1.378826	-2.500455
H	-6.367078	0.998243	2.111677
H	-6.666457	2.626919	-1.835144
H	-7.529374	2.450961	0.479138

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	1.764158
S1	C16	1.819048
O2	C12	1.332653
O2	C17	1.439973
O3	C12	1.209908
O4	C15	1.210278
O5	C21	1.357350
O5	C20	1.349569
C6	C9	1.509111
C6	C8	1.512643
C6	C7	1.489329
C6	C10	1.511515
C7	C11	1.475689
C7	H29	1.086908
C7	C8	1.535122
C8	C12	1.474565
C8	H30	1.083435
C9	H33	1.085561
C9	H32	1.090804
C9	H31	1.091203
C10	H36	1.090544
C10	H35	1.091133
C10	H34	1.091215
C11	H37	1.084899
C11	C13	1.336167
C13	C14	1.494073
C13	C15	1.477079
C14	H39	1.093237
C14	H38	1.090246
C14	C16	1.529418
C16	H41	1.087862
C16	H40	1.088569
C17	H43	1.088334
C17	H42	1.090155
C17	C18	1.487567
C18	C20	1.353747
C18	C19	1.434378
C19	H44	1.078954
C19	C21	1.353660
C20	H45	1.078450
C21	C22	1.486354
C22	C23	1.510395
C22	H46	1.090442
C22	H47	1.093403
C23	C24	1.392662
C23	C25	1.391828
C24	H48	1.083566
C24	C26	1.388412
C25	H49	1.083704
C25	C27	1.388456
C26	H50	1.082388
C26	C28	1.388732
C27	H51	1.082400
C27	C28	1.388518
C28	H52	1.082248

Solvation input


CPCM Dielectric	-0.04725383Eh
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	-1590.09437090	Eh
Nuclear Repulsion	2801.15455006	Eh
Electronic Energy	-4391.24892096	Eh
One Electron Energy	-7743.30797904	Eh
Two Electron Energy	3352.05905808	Eh
Potential Energy	-3174.31271886	Eh
Kinetic Energy	1584.21834796	Eh
Virial Ratio	2.00370910
Dispersion correction	-0.030620897	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.12777	-13.23058	0.89718
y	3.25348	-3.03021	0.22327
z	-9.38895	5.53126	-3.85769
μ [Debye]			10.08314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.0943709	Eh
Final Single Point Energy	-1590.1249918
CPCM Dielectric	-0.04725383	Eh
Nuclear Repulsion	2801.15455006	Eh
Dispersion correction	-0.030620897	Eh

Report data

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