Kadethrin_CONF183_water

Title:	Kadethrin_CONF183_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418265
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_CONF183_water
S	-0.496002	-2.383232	2.492200
O	1.695092	2.072869	-1.134069
O	2.754865	1.285604	0.670277
O	2.039377	-2.195073	3.155877
O	-1.412067	1.367476	1.917509
C	4.345982	-0.500460	-1.316101
C	3.117706	-1.257129	-0.956674
C	3.000078	0.189282	-1.446558
C	5.342031	-0.093753	-0.259091
C	5.000238	-0.846846	-2.632852
C	2.771477	-1.609199	0.434216
C	2.506406	1.215501	-0.512244
C	1.514505	-1.808601	0.839288
C	0.274572	-1.636946	0.023181
C	1.235676	-2.130396	2.253410
C	-0.858622	-2.397644	0.709702
C	0.971230	3.015440	-0.322339
C	-0.166162	2.350725	0.366627
C	-1.387636	1.896995	-0.233093
C	-0.239512	1.993649	1.668814
C	-2.107221	1.308970	0.751204
C	-3.442972	0.654749	0.801061
C	-4.078720	0.569332	-0.559692
C	-5.155932	1.382746	-0.894604
C	-3.594025	-0.325758	-1.511621
C	-5.743827	1.301532	-2.151252
C	-4.176546	-0.408026	-2.767565
C	-5.255686	0.405776	-3.091361
H	2.750680	-1.968035	-1.692899
H	2.631039	0.298324	-2.459089
H	5.864911	0.814946	-0.560902
H	4.909868	0.083913	0.721299
H	6.090612	-0.880273	-0.149105
H	5.694322	-1.679217	-2.504494
H	4.268860	-1.136569	-3.387930
H	5.565548	0.001765	-3.021329
H	3.578265	-1.723983	1.150729
H	0.398199	-1.991128	-1.000587
H	0.023360	-0.573285	-0.033464
H	-0.907259	-3.433043	0.376642
H	-1.829554	-1.937767	0.544771
H	1.636412	3.511042	0.385076
H	0.616375	3.763996	-1.028511
H	-1.679034	2.004910	-1.265973
H	0.431284	2.119868	2.504143
H	-3.338572	-0.348126	1.227439
H	-4.097540	1.207830	1.480839
H	-5.542804	2.083900	-0.164722
H	-2.753518	-0.965573	-1.268054
H	-6.584697	1.938585	-2.393190
H	-3.790512	-1.111430	-3.494068
H	-5.713314	0.339695	-4.069856

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	1.819066
S1	C15	1.766255
O2	C12	1.334158
O2	C17	1.439209
O3	C12	1.210373
O4	C15	1.210192
O5	C21	1.359018
O5	C20	1.352341
C6	C9	1.508242
C6	C10	1.510585
C6	C7	1.486741
C6	C8	1.517966
C7	H29	1.087255
C7	C11	1.475941
C7	C8	1.531642
C8	C12	1.473017
C8	H30	1.083189
C9	H32	1.086045
C9	H31	1.090975
C9	H33	1.091368
C10	H34	1.091361
C10	H35	1.090411
C10	H36	1.091160
C11	H37	1.085114
C11	C13	1.335598
C13	C15	1.476834
C13	C14	1.494299
C14	H38	1.090335
C14	H39	1.094391
C14	C16	1.527777
C16	H41	1.086921
C16	H40	1.088736
C17	H42	1.090195
C17	H43	1.088548
C17	C18	1.486668
C18	C20	1.352248
C18	C19	1.434411
C19	H44	1.078610
C19	C21	1.353668
C20	H45	1.078737
C21	C22	1.488194
C22	C23	1.504367
C22	H47	1.093826
C22	H46	1.094740
C23	C24	1.390753
C23	C25	1.393659
C24	C26	1.389741
C24	H48	1.083520
C25	H49	1.084039
C25	C27	1.386901
C26	H50	1.082328
C26	C28	1.387251
C27	H51	1.082408
C27	C28	1.389842
C28	H52	1.082240

Solvation input


CPCM Dielectric	-0.04768480Eh
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	-1590.09562372	Eh
Nuclear Repulsion	2813.67517630	Eh
Electronic Energy	-4403.77080002	Eh
One Electron Energy	-7767.49490651	Eh
Two Electron Energy	3363.72410649	Eh
Potential Energy	-3174.30200455	Eh
Kinetic Energy	1584.20638083	Eh
Virial Ratio	2.00371747
Dispersion correction	-0.030941478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.80246	-8.90423	-1.10176
y	0.28561	-0.01476	0.27085
z	-19.06766	15.35585	-3.71181
μ [Debye]			9.86557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09562372	Eh
Final Single Point Energy	-1590.1265652
CPCM Dielectric	-0.0476848	Eh
Nuclear Repulsion	2813.6751763	Eh
Dispersion correction	-0.030941478	Eh

Report data

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