Kadethrin_CONF91_octanol

Title:	Kadethrin_CONF91_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418308
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_CONF91_octanol
S	-0.718607	-2.785176	1.394588
O	2.379217	1.502111	0.011777
O	2.227803	1.623102	-2.212918
O	0.832478	-1.270022	2.876599
O	-1.813262	0.653735	1.142369
C	4.930071	-0.093783	-0.313599
C	3.800079	-1.065111	-0.303642
C	3.779454	0.116868	-1.279508
C	5.186664	0.826056	0.854992
C	6.208998	-0.556641	-0.974037
C	2.819572	-1.159589	0.795159
C	2.731408	1.155600	-1.216453
C	1.638372	-1.769688	0.664373
C	1.067540	-2.360953	-0.583650
C	0.702176	-1.813869	1.806614
C	-0.036100	-3.346209	-0.195946
C	1.259890	2.385187	0.199511
C	-0.011142	1.620223	0.284090
C	-0.729224	0.952023	-0.763165
C	-0.720746	1.392796	1.413956
C	-1.810144	0.380156	-0.182466
C	-2.960311	-0.390987	-0.721865
C	-4.213615	0.450405	-0.782334
C	-4.543914	1.139356	-1.945893
C	-5.032400	0.590107	0.334971
C	-5.668912	1.951008	-1.994502
C	-6.155663	1.404802	0.290654
C	-6.476563	2.089554	-0.873932
H	3.973792	-2.009383	-0.813688
H	3.996543	-0.146928	-2.307934
H	5.855563	0.331357	1.562098
H	5.685490	1.736681	0.518375
H	4.297170	1.122683	1.403020
H	6.781159	0.292157	-1.353464
H	6.838506	-1.088893	-0.258356
H	6.018152	-1.229301	-1.811338
H	3.079854	-0.733482	1.758598
H	1.821489	-2.865182	-1.189203
H	0.646584	-1.559485	-1.197537
H	0.353301	-4.355474	-0.070121
H	-0.835848	-3.376357	-0.932916
H	1.457156	2.894207	1.141794
H	1.232648	3.137925	-0.588639
H	-0.479311	0.913218	-1.811424
H	-0.573907	1.691243	2.440636
H	-2.695090	-0.740207	-1.720591
H	-3.132199	-1.279291	-0.107936
H	-3.916087	1.038558	-2.823837
H	-4.793968	0.056610	1.247781
H	-5.914399	2.475839	-2.909253
H	-6.781576	1.505558	1.168402
H	-7.352822	2.724352	-0.909161

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	1.769697
S1	C16	1.819443
O2	C17	1.438040
O2	C12	1.323880
O3	C12	1.210421
O4	C15	1.207318
O5	C21	1.352791
O5	C20	1.346686
C6	C8	1.516995
C6	C9	1.509155
C6	C7	1.490121
C6	C10	1.511976
C7	C11	1.475698
C7	H29	1.087186
C7	C8	1.532910
C8	C12	1.476936
C8	H30	1.083686
C9	H32	1.091502
C9	H31	1.091857
C9	H33	1.086058
C10	H36	1.090856
C10	H35	1.091683
C10	H34	1.091692
C11	H37	1.085140
C11	C13	1.335874
C13	C15	1.477542
C13	C14	1.494324
C14	H38	1.090587
C14	H39	1.093806
C14	C16	1.529400
C16	H41	1.087948
C16	H40	1.089073
C17	H42	1.088996
C17	H43	1.090200
C17	C18	1.485882
C18	C19	1.434878
C18	C20	1.353462
C19	H44	1.078336
C19	C21	1.353747
C20	H45	1.079215
C21	C22	1.486101
C22	C23	1.510751
C22	H46	1.090757
C22	H47	1.093407
C23	C25	1.392227
C23	C24	1.391984
C24	C26	1.388079
C24	H48	1.084026
C25	H49	1.083832
C25	C27	1.388313
C26	H50	1.082812
C26	C28	1.388226
C27	H51	1.082756
C27	C28	1.388569
C28	H52	1.082608

Solvation input


CPCM Dielectric	-0.03685808Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1648.76562267	Eh
Nuclear Repulsion	2818.25425659	Eh
Electronic Energy	-4467.01987926	Eh
One Electron Energy	-7777.19686691	Eh
Two Electron Energy	3310.17698765	Eh
Potential Energy	-3232.98895619	Eh
Kinetic Energy	1584.22333352	Eh
Virial Ratio	2.04074065
Dispersion correction	-0.031258966	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.68569	-13.46839	1.21730
y	0.72340	-1.71569	-0.99230
z	-8.88748	7.50457	-1.38291
μ [Debye]			5.31892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1648.76562267	Eh
Final Single Point Energy	-1648.79688164
CPCM Dielectric	-0.03685808	Eh
Nuclear Repulsion	2818.25425659	Eh
Dispersion correction	-0.031258966	Eh

Report data

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