Kadethrin_CONF26_water

Title:	Kadethrin_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460925
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_CONF26_water
S	-1.633270	-3.327697	1.166482
O	2.669189	1.814428	0.501058
O	2.341358	2.694240	-1.520477
O	-0.308656	-1.426598	2.382428
O	-1.450230	3.301944	0.368092
C	3.786751	-0.686024	-0.824008
C	2.305398	-0.888513	-1.036752
C	2.980299	0.437111	-1.413772
C	4.367516	-0.653571	0.568478
C	4.691042	-1.391298	-1.808204
C	1.380585	-1.029178	0.086129
C	2.634247	1.748507	-0.821925
C	0.425388	-1.967860	0.150012
C	0.126861	-3.036069	-0.857181
C	-0.413138	-2.068406	1.359362
C	-1.275426	-3.587350	-0.596189
C	2.117839	2.990371	1.130135
C	0.636875	2.950499	1.034596
C	-0.211638	1.954696	1.613771
C	-0.172518	3.736368	0.288209
C	-1.463215	2.201917	1.168238
C	-2.727930	1.441102	1.287416
C	-3.035105	0.561890	0.090585
C	-4.241539	-0.137074	0.064307
C	-2.156634	0.406685	-0.978223
C	-4.564351	-0.964667	-1.000436
C	-2.482194	-0.415174	-2.051666
C	-3.686266	-1.103019	-2.069072
H	2.051183	-1.481179	-1.908034
H	3.088107	0.543998	-2.486937
H	4.628544	-1.670567	0.865900
H	5.285470	-0.064001	0.581998
H	3.704652	-0.255350	1.329978
H	5.651815	-0.878780	-1.882586
H	4.882919	-2.415818	-1.485321
H	4.255266	-1.431276	-2.806895
H	1.488855	-0.360617	0.930842
H	0.860321	-3.840169	-0.761117
H	0.187058	-2.669152	-1.881995
H	-1.344947	-4.649225	-0.820059
H	-2.029691	-3.062184	-1.177765
H	2.455092	2.924199	2.162722
H	2.534996	3.897923	0.693984
H	0.085135	1.146047	2.261517
H	0.011476	4.606757	-0.322121
H	-2.657807	0.814294	2.178973
H	-3.569400	2.117804	1.460285
H	-4.935111	-0.033771	0.890909
H	-1.204693	0.923145	-0.991395
H	-5.504102	-1.501866	-0.997466
H	-1.786010	-0.517052	-2.874564
H	-3.937387	-1.745293	-2.903180

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	1.817273
S1	C15	1.764012
O2	C12	1.325085
O2	C17	1.443110
O3	C12	1.211681
O4	C15	1.212229
O5	C21	1.360317
O5	C20	1.351907
C6	C9	1.509092
C6	C7	1.510188
C6	C10	1.511223
C6	C8	1.503203
C7	C11	1.461481
C7	H29	1.083979
C7	C8	1.534573
C8	H30	1.083850
C8	C12	1.479795
C9	H32	1.091061
C9	H33	1.085288
C9	H31	1.091273
C10	H34	1.091463
C10	H35	1.091197
C10	H36	1.090359
C11	C13	1.340748
C11	H37	1.082699
C13	C14	1.498208
C13	C15	1.475047
C14	H38	1.092597
C14	H39	1.090181
C14	C16	1.529195
C16	H40	1.087442
C16	H41	1.087633
C17	H43	1.089907
C17	H42	1.088280
C17	C18	1.484578
C18	C20	1.352701
C18	C19	1.430749
C19	C21	1.351319
C19	H44	1.077758
C20	H45	1.078858
C21	C22	1.480725
C22	H46	1.092099
C22	H47	1.093563
C22	C23	1.516501
C23	C25	1.392175
C23	C24	1.394534
C24	H48	1.083967
C24	C26	1.386649
C25	H49	1.083096
C25	C27	1.390583
C26	H50	1.082462
C26	C28	1.390021
C27	H51	1.082688
C27	C28	1.386803
C28	H52	1.082273

Solvation input


CPCM Dielectric	-0.04280709Eh
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	-1590.09365303	Eh
Nuclear Repulsion	2893.78450286	Eh
Electronic Energy	-4483.87815589	Eh
One Electron Energy	-7928.51210501	Eh
Two Electron Energy	3444.63394912	Eh
Potential Energy	-3174.29846808	Eh
Kinetic Energy	1584.20481505	Eh
Virial Ratio	2.00371722
Dispersion correction	-0.033701967	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.29177	-12.18451	1.10726
y	-8.35088	6.62441	-1.72647
z	-9.31457	7.91120	-1.40338
μ [Debye]			6.31686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09365303	Eh
Final Single Point Energy	-1590.127355
CPCM Dielectric	-0.04280709	Eh
Nuclear Repulsion	2893.78450286	Eh
Dispersion correction	-0.033701967	Eh

Report data

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