Kadethrin_CONF159_water

Title:	Kadethrin_CONF159_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411463
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_CONF159_water
S	-1.601003	-2.169491	-1.054692
O	2.069105	1.307708	-1.420973
O	3.360069	2.333146	0.090906
O	-0.656716	-1.728197	1.362788
O	-0.719079	2.694218	1.706416
C	4.484754	-0.563054	0.526020
C	3.355630	-1.209985	-0.242076
C	3.927877	0.133005	-0.670739
C	4.236159	-0.031238	1.916538
C	5.848155	-1.190833	0.365141
C	1.987180	-1.294625	0.288425
C	3.104724	1.370885	-0.593270
C	0.954404	-1.759211	-0.422414
C	0.968947	-2.212667	-1.846761
C	-0.387010	-1.844704	0.187674
C	-0.420470	-1.948672	-2.422362
C	1.138955	2.408697	-1.434181
C	0.207491	2.341800	-0.277661
C	-0.965425	1.524254	-0.156657
C	0.303462	3.023696	0.886561
C	-1.491952	1.776744	1.064407
C	-2.678600	1.284484	1.817157
C	-3.612332	0.440417	0.991461
C	-4.223337	0.958912	-0.148891
C	-3.914059	-0.861889	1.374922
C	-5.103447	0.187529	-0.893349
C	-4.800225	-1.634760	0.635938
C	-5.395222	-1.113684	-0.502714
H	3.632775	-2.026927	-0.900303
H	4.520033	0.099379	-1.581988
H	3.258199	0.427389	2.052097
H	4.320932	-0.841854	2.641969
H	4.984724	0.719203	2.173645
H	6.635927	-0.459922	0.555707
H	5.979230	-2.013457	1.070131
H	5.996797	-1.586168	-0.640527
H	1.803315	-0.958954	1.304322
H	1.190927	-3.281973	-1.896800
H	1.723114	-1.694521	-2.438652
H	-0.674640	-2.634160	-3.227089
H	-0.509227	-0.928836	-2.794404
H	1.673459	3.358272	-1.465045
H	0.599297	2.295430	-2.372348
H	-1.361287	0.849646	-0.899512
H	1.005327	3.754907	1.255562
H	-2.345175	0.713298	2.688599
H	-3.223750	2.146758	2.215116
H	-4.011457	1.975706	-0.458039
H	-3.456093	-1.276546	2.264437
H	-5.568442	0.605394	-1.777044
H	-5.021117	-2.646593	0.950776
H	-6.083860	-1.714675	-1.082434

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	1.820148
S1	C15	1.767127
O2	C12	1.327249
O2	C17	1.441364
O3	C12	1.207992
O4	C15	1.211284
O5	C20	1.351410
O5	C21	1.360613
C6	C9	1.509360
C6	C8	1.492261
C6	C7	1.511096
C6	C10	1.509586
C7	C11	1.470119
C7	H29	1.085111
C7	C8	1.521460
C8	C12	1.488600
C8	H30	1.087269
C9	H33	1.090695
C9	H31	1.088633
C9	H32	1.091116
C10	H35	1.091284
C10	H36	1.090758
C10	H34	1.091389
C11	H37	1.085600
C11	C13	1.337071
C13	C14	1.494857
C13	C15	1.476112
C14	H39	1.089761
C14	H38	1.093249
C14	C16	1.526922
C16	H40	1.087236
C16	H41	1.089201
C17	H43	1.088218
C17	H42	1.090110
C17	C18	1.486485
C18	C20	1.352629
C18	C19	1.434836
C19	H44	1.078720
C19	C21	1.353506
C20	H45	1.078631
C21	C22	1.488988
C22	C23	1.505350
C22	H46	1.094000
C22	H47	1.095023
C23	C24	1.393760
C23	C25	1.390713
C24	H48	1.083668
C24	C26	1.387027
C25	H49	1.083010
C25	C27	1.388783
C26	C28	1.389562
C26	H50	1.082473
C27	C28	1.386387
C27	H51	1.082461
C28	H52	1.082353

Solvation input


CPCM Dielectric	-0.04364712Eh
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	-1590.09248427	Eh
Nuclear Repulsion	2880.30376497	Eh
Electronic Energy	-4470.39624925	Eh
One Electron Energy	-7902.38046860	Eh
Two Electron Energy	3431.98421935	Eh
Potential Energy	-3174.29995650	Eh
Kinetic Energy	1584.20747223	Eh
Virial Ratio	2.00371480
Dispersion correction	-0.032917975	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.30099	-13.13398	1.16701
y	-4.46765	3.76038	-0.70727
z	-1.98630	-0.72934	-2.71564
μ [Debye]			7.72508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09248427	Eh
Final Single Point Energy	-1590.12540225
CPCM Dielectric	-0.04364712	Eh
Nuclear Repulsion	2880.30376497	Eh
Dispersion correction	-0.032917975	Eh

Report data

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