Kadethrin_CONF97_water

Title:	Kadethrin_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460959
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_CONF97_water
S	-1.178213	-2.180153	1.411819
O	1.927970	1.848835	-1.294506
O	3.064541	1.572293	0.606976
O	0.942375	-1.637909	2.861823
O	-1.099706	1.604741	1.962279
C	4.703147	-0.617641	-0.782630
C	3.350925	-1.246097	-0.755152
C	3.527441	0.179500	-1.293641
C	5.432792	-0.272711	0.493641
C	5.641398	-1.100008	-1.865471
C	2.572055	-1.438784	0.483424
C	2.857289	1.260751	-0.542949
C	1.245987	-1.600122	0.472879
C	0.348969	-1.578674	-0.722277
C	0.505259	-1.763298	1.740631
C	-0.920325	-2.356188	-0.381357
C	1.113630	2.860431	-0.673045
C	0.045055	2.280881	0.185761
C	-1.244888	1.813957	-0.236280
C	0.072724	2.118143	1.528830
C	-1.903003	1.424645	0.881422
C	-3.283850	0.944458	1.166314
C	-4.026962	0.538143	-0.076066
C	-4.461752	1.495621	-0.990520
C	-4.303145	-0.801340	-0.331268
C	-5.142144	1.120115	-2.139971
C	-4.985980	-1.181481	-1.479654
C	-5.404449	-0.221359	-2.389524
H	3.129352	-1.966666	-1.537707
H	3.439007	0.268013	-2.370160
H	4.789221	-0.074150	1.344931
H	6.083171	-1.106007	0.764440
H	6.066871	0.602527	0.347047
H	5.113579	-1.339338	-2.789542
H	6.389350	-0.339276	-2.094990
H	6.168430	-1.998278	-1.539886
H	3.094958	-1.447534	1.433899
H	0.822073	-2.004437	-1.607183
H	0.090378	-0.543397	-0.959936
H	-0.818438	-3.415139	-0.612725
H	-1.792358	-1.969036	-0.903962
H	1.737857	3.556169	-0.111921
H	0.675713	3.404630	-1.507643
H	-1.622899	1.797772	-1.246138
H	0.816440	2.327524	2.280992
H	-3.238137	0.103454	1.861980
H	-3.834835	1.738953	1.681451
H	-4.270027	2.545118	-0.800274
H	-3.993864	-1.556594	0.381515
H	-5.473071	1.876525	-2.839747
H	-5.193239	-2.228661	-1.658337
H	-5.937889	-0.514662	-3.284218

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	1.765209
S1	C16	1.820158
O2	C12	1.332034
O2	C17	1.439684
O3	C12	1.209272
O4	C15	1.209903
O5	C21	1.358666
O5	C20	1.351315
C6	C7	1.491381
C6	C10	1.511799
C6	C8	1.509586
C6	C9	1.510042
C7	C11	1.475750
C7	H29	1.086603
C7	C8	1.534097
C8	C12	1.477073
C8	H30	1.083766
C9	H31	1.085497
C9	H33	1.090682
C9	H32	1.091195
C10	H35	1.091249
C10	H34	1.090770
C10	H36	1.091172
C11	H37	1.084853
C11	C13	1.335888
C13	C15	1.477329
C13	C14	1.494490
C14	C16	1.527043
C14	H39	1.093229
C14	H38	1.090028
C16	H40	1.088710
C16	H41	1.087862
C17	H42	1.090216
C17	H43	1.088337
C17	C18	1.488381
C18	C20	1.353175
C18	C19	1.435301
C19	H44	1.078410
C19	C21	1.354229
C20	H45	1.078286
C21	C22	1.489457
C22	C23	1.503601
C22	H47	1.095524
C22	H46	1.092396
C23	C24	1.393568
C23	C25	1.391266
C24	H48	1.083696
C24	C26	1.387507
C25	H49	1.083570
C25	C27	1.389086
C26	H50	1.082292
C26	C28	1.389472
C27	H51	1.082345
C27	C28	1.387377
C28	H52	1.082156

Solvation input


CPCM Dielectric	-0.04365087Eh
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	-1590.09308468	Eh
Nuclear Repulsion	2854.90933494	Eh
Electronic Energy	-4445.00241962	Eh
One Electron Energy	-7850.69606707	Eh
Two Electron Energy	3405.69364745	Eh
Potential Energy	-3174.31074137	Eh
Kinetic Energy	1584.21765669	Eh
Virial Ratio	2.00370873
Dispersion correction	-0.032253141	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.54726	-11.83697	-0.28971
y	-2.27468	2.07703	-0.19765
z	-14.94254	11.19417	-3.74837
μ [Debye]			9.56922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09308468	Eh
Final Single Point Energy	-1590.12533782
CPCM Dielectric	-0.04365087	Eh
Nuclear Repulsion	2854.90933494	Eh
Dispersion correction	-0.032253141	Eh

Report data

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