Kadethrin_CONF6_water

Title:	Kadethrin_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411424
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_CONF6_water
S	-1.534379	-3.254292	1.445008
O	2.541942	1.529431	0.612154
O	2.486059	2.584836	-1.350997
O	0.140675	-1.700275	2.728581
O	-1.418471	3.464682	0.287552
C	3.930960	-0.772432	-0.866349
C	2.461585	-1.080472	-0.894631
C	2.977333	0.287845	-1.358374
C	4.681228	-0.634647	0.435045
C	4.762874	-1.420357	-1.947657
C	1.672806	-1.285463	0.322224
C	2.651446	1.571516	-0.707105
C	0.483966	-1.902474	0.349324
C	-0.334141	-2.398716	-0.800895
C	-0.171881	-2.152283	1.648305
C	-1.178345	-3.571267	-0.309437
C	2.016554	2.689522	1.282774
C	0.556042	2.792150	1.039550
C	-0.437590	1.835424	1.421949
C	-0.099352	3.753661	0.350674
C	-1.617079	2.287978	0.937407
C	-2.990141	1.719091	0.942827
C	-3.221311	0.705555	-0.156249
C	-3.761941	-0.539413	0.146485
C	-2.913957	0.994359	-1.485337
C	-4.006158	-1.472753	-0.853354
C	-3.150424	0.062146	-2.484778
C	-3.700369	-1.175746	-2.172777
H	2.134287	-1.678446	-1.738184
H	2.956123	0.403696	-2.435339
H	4.094178	-0.247182	1.262027
H	5.063002	-1.611566	0.735441
H	5.539200	0.025846	0.302138
H	4.214238	-1.507332	-2.885886
H	5.667096	-0.840755	-2.140903
H	5.067160	-2.423321	-1.643747
H	2.097484	-0.977739	1.270103
H	0.272282	-2.712157	-1.650065
H	-0.989654	-1.596024	-1.151087
H	-0.639905	-4.514038	-0.388438
H	-2.116294	-3.660277	-0.852149
H	2.234864	2.513648	2.334819
H	2.544173	3.593037	0.974847
H	-0.283671	0.925397	1.980604
H	0.226617	4.664862	-0.125780
H	-3.166342	1.244081	1.909003
H	-3.721255	2.528055	0.860711
H	-3.995731	-0.782702	1.175597
H	-2.492059	1.956672	-1.748888
H	-4.429552	-2.435490	-0.597024
H	-2.906439	0.303844	-3.511131
H	-3.884385	-1.902689	-2.953106

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	1.818051
S1	C15	1.764130
O2	C17	1.439297
O2	C12	1.324465
O3	C12	1.211927
O4	C15	1.212023
O5	C20	1.351876
O5	C21	1.358819
C6	C9	1.508480
C6	C7	1.501583
C6	C10	1.510336
C6	C8	1.508536
C7	C11	1.464558
C7	H29	1.084564
C7	C8	1.534062
C8	H30	1.083386
C8	C12	1.475861
C9	H33	1.090886
C9	H31	1.085659
C9	H32	1.091036
C10	H35	1.091284
C10	H36	1.091278
C10	H34	1.090339
C11	H37	1.083291
C11	C13	1.339693
C13	C15	1.476446
C13	C14	1.496181
C14	H39	1.093913
C14	C16	1.526135
C14	H38	1.089534
C16	H40	1.088566
C16	H41	1.087294
C17	H42	1.088756
C17	C18	1.484178
C17	H43	1.090660
C18	C19	1.431383
C18	C20	1.352255
C19	C21	1.353063
C19	H44	1.078858
C20	H45	1.078680
C21	C22	1.486257
C22	H47	1.093478
C22	H46	1.090952
C22	C23	1.512833
C23	C25	1.394399
C23	C24	1.390638
C24	H48	1.083014
C24	C26	1.389404
C25	C27	1.387018
C25	H49	1.083284
C26	H50	1.082511
C26	C28	1.386577
C27	H51	1.082288
C27	C28	1.390022
C28	H52	1.082230

Solvation input


CPCM Dielectric	-0.04239352Eh
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	-1590.09407635	Eh
Nuclear Repulsion	2865.94472659	Eh
Electronic Energy	-4456.03880295	Eh
One Electron Energy	-7872.55323004	Eh
Two Electron Energy	3416.51442710	Eh
Potential Energy	-3174.32023116	Eh
Kinetic Energy	1584.22615480	Eh
Virial Ratio	2.00370397
Dispersion correction	-0.032056671	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.31199	-11.80727	0.50472
y	-7.12498	5.60595	-1.51903
z	-10.89369	9.26852	-1.62517
μ [Debye]			5.79806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09407635	Eh
Final Single Point Energy	-1590.12613302
CPCM Dielectric	-0.04239352	Eh
Nuclear Repulsion	2865.94472659	Eh
Dispersion correction	-0.032056671	Eh

Report data

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