Kadethrin_CONF82_water

Title:	Kadethrin_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460946
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_CONF82_water
S	-1.384991	-2.564201	0.708611
O	2.442531	2.227138	-0.464737
O	2.285464	0.711036	1.171925
O	0.738585	-3.671356	1.793436
O	-1.846119	3.241928	-0.539272
C	4.607558	-0.686780	-0.437266
C	3.327837	-1.331554	-0.834498
C	3.441216	0.189319	-0.866589
C	5.066727	-0.721718	0.998118
C	5.746877	-0.746435	-1.425269
C	2.454583	-2.032275	0.128204
C	2.672786	1.029123	0.069854
C	1.138097	-2.166878	-0.043663
C	0.303802	-1.587403	-1.138486
C	0.328977	-2.915702	0.940034
C	-1.070887	-1.284775	-0.547516
C	1.708415	3.199247	0.300352
C	0.235119	3.014401	0.198654
C	-0.648937	2.277608	1.054668
C	-0.555374	3.572119	-0.748412
C	-1.900503	2.453806	0.566541
C	-3.240510	1.985163	1.009356
C	-3.798981	0.837408	0.198328
C	-4.036859	0.962568	-1.169822
C	-4.090898	-0.374323	0.816269
C	-4.540442	-0.103660	-1.900810
C	-4.602560	-1.441666	0.088147
C	-4.824074	-1.311404	-1.274827
H	3.293167	-1.755083	-1.834931
H	3.537240	0.618019	-1.856690
H	4.259470	-0.711776	1.725703
H	5.650387	-1.627873	1.169770
H	5.714473	0.130502	1.209128
H	6.328445	-1.658434	-1.279334
H	5.391152	-0.739228	-2.456177
H	6.420236	0.102433	-1.296231
H	2.917667	-2.484857	0.999500
H	0.205227	-2.311427	-1.952058
H	0.739632	-0.681510	-1.560768
H	-1.863478	-1.318463	-1.291120
H	-1.087161	-0.310264	-0.062375
H	2.039531	3.195553	1.339096
H	1.995500	4.153907	-0.137150
H	-0.386205	1.706902	1.931285
H	-0.344415	4.215544	-1.588554
H	-3.156762	1.680787	2.052978
H	-3.940666	2.825725	0.987888
H	-3.834321	1.898758	-1.674745
H	-3.914327	-0.487345	1.879166
H	-4.715942	0.011190	-2.962774
H	-4.823453	-2.375785	0.588244
H	-5.217236	-2.142132	-1.846225

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	1.820288
S1	C15	1.764878
O2	C12	1.331933
O2	C17	1.438500
O3	C12	1.210685
O4	C15	1.211234
O5	C21	1.359013
O5	C20	1.348625
C6	C8	1.520599
C6	C7	1.487015
C6	C10	1.509224
C6	C9	1.507443
C7	C11	1.476610
C7	H29	1.086943
C7	C8	1.525431
C8	H30	1.083192
C8	C12	1.474002
C9	H31	1.086804
C9	H32	1.091440
C9	H33	1.091045
C10	H35	1.090579
C10	H34	1.091449
C10	H36	1.091165
C11	H37	1.085557
C11	C13	1.334463
C13	C14	1.493478
C13	C15	1.477522
C14	H39	1.090372
C14	C16	1.526630
C14	H38	1.093539
C16	H41	1.088714
C16	H40	1.087328
C17	H43	1.088670
C17	H42	1.090248
C17	C18	1.488325
C18	C20	1.353833
C18	C19	1.434287
C19	C21	1.354892
C19	H44	1.078513
C20	H45	1.079045
C21	C22	1.487054
C22	C23	1.512282
C22	H46	1.090324
C22	H47	1.094177
C23	C24	1.394305
C23	C25	1.391172
C24	H48	1.082784
C24	C26	1.387365
C25	H49	1.083375
C25	C27	1.389669
C26	C28	1.389585
C26	H50	1.082478
C27	H51	1.082344
C27	C28	1.386988
C28	H52	1.082211

Solvation input


CPCM Dielectric	-0.04231581Eh
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	-1590.09489910	Eh
Nuclear Repulsion	2827.54943852	Eh
Electronic Energy	-4417.64433762	Eh
One Electron Energy	-7795.73737540	Eh
Two Electron Energy	3378.09303778	Eh
Potential Energy	-3174.30958354	Eh
Kinetic Energy	1584.21468444	Eh
Virial Ratio	2.00371175
Dispersion correction	-0.031350069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.27689	-13.62247	0.65442
y	2.28480	-0.03432	2.25048
z	-7.29622	4.71229	-2.58393
μ [Debye]			8.86704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.0948991	Eh
Final Single Point Energy	-1590.12624917
CPCM Dielectric	-0.04231581	Eh
Nuclear Repulsion	2827.54943852	Eh
Dispersion correction	-0.031350069	Eh

Report data

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