Kadethrin_CONF81_water

Title:	Kadethrin_CONF81_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411418
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_CONF81_water
S	-1.598813	-1.773257	-1.693206
O	2.704861	2.244508	0.135772
O	1.931675	0.600110	1.435864
O	-0.577898	-2.895113	0.454615
O	-1.514680	2.457106	-0.753846
C	4.414605	-1.004356	0.478141
C	3.348388	-1.272888	-0.521009
C	3.682582	0.172147	-0.146578
C	4.225629	-1.371124	1.929434
C	5.843413	-1.163859	0.013483
C	2.036443	-1.853585	-0.174398
C	2.688822	0.985098	0.573821
C	0.943732	-1.625791	-0.908375
C	0.845552	-0.715216	-2.089256
C	-0.355360	-2.214227	-0.522229
C	-0.404774	-1.090597	-2.882951
C	1.774657	3.167740	0.718654
C	0.354792	2.865589	0.376204
C	-0.726138	2.702648	1.299446
C	-0.186882	2.710209	-0.855079
C	-1.837832	2.465655	0.565291
C	-3.251869	2.209181	0.937780
C	-3.645485	0.754263	0.827356
C	-3.045645	-0.198060	1.649066
C	-4.619841	0.341875	-0.074899
C	-3.419530	-1.531233	1.577475
C	-4.993951	-0.994636	-0.152263
C	-4.395869	-1.934708	0.673724
H	3.679326	-1.516911	-1.527906
H	4.241469	0.719131	-0.896043
H	4.613504	-2.377695	2.095985
H	4.790249	-0.693045	2.571268
H	3.192510	-1.361589	2.264519
H	6.514441	-0.530803	0.596577
H	6.169942	-2.198047	0.136009
H	5.961900	-0.898764	-1.037872
H	1.968815	-2.503066	0.692956
H	1.726516	-0.765221	-2.730246
H	0.762154	0.318489	-1.737701
H	-0.189821	-1.848018	-3.635346
H	-0.851486	-0.230818	-3.377479
H	1.903276	3.201816	1.802109
H	2.079305	4.135004	0.321546
H	-0.674277	2.764058	2.375510
H	0.222545	2.758034	-1.852362
H	-3.384377	2.547084	1.967755
H	-3.917276	2.818926	0.321143
H	-2.283895	0.108387	2.357860
H	-5.095994	1.071805	-0.719542
H	-2.952652	-2.255946	2.232342
H	-5.755392	-1.299340	-0.859320
H	-4.688224	-2.975447	0.616775

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	1.818584
S1	C15	1.764034
O2	C12	1.333513
O2	C17	1.434360
O3	C12	1.210209
O4	C15	1.211344
O5	C21	1.358169
O5	C20	1.355491
C6	C9	1.508802
C6	C10	1.510907
C6	C7	1.485675
C6	C8	1.519964
C7	H29	1.087616
C7	C11	1.475990
C7	C8	1.529709
C8	C12	1.472217
C8	H30	1.083164
C9	H31	1.091500
C9	H33	1.086144
C9	H32	1.091118
C10	H35	1.091411
C10	H36	1.090716
C10	H34	1.091346
C11	C13	1.335900
C11	H37	1.085680
C13	C14	1.494412
C13	C15	1.477500
C14	H38	1.090627
C14	H39	1.095031
C14	C16	1.527802
C16	H40	1.089031
C16	H41	1.087809
C17	C18	1.491504
C17	H42	1.091595
C17	H43	1.089084
C18	C20	1.354109
C18	C19	1.430851
C19	C21	1.353149
C19	H44	1.079062
C20	H45	1.079116
C21	C22	1.484597
C22	H46	1.092056
C22	C23	1.511262
C22	H47	1.093068
C23	C25	1.390503
C23	C24	1.393533
C24	H48	1.084694
C24	C26	1.386458
C25	H49	1.084013
C25	C27	1.390038
C26	C28	1.390250
C26	H50	1.082606
C27	C28	1.386972
C27	H51	1.082851
C28	H52	1.082521

Solvation input


CPCM Dielectric	-0.04974794Eh
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	-1590.09398887	Eh
Nuclear Repulsion	2874.04559631	Eh
Electronic Energy	-4464.13958517	Eh
One Electron Energy	-7890.71136063	Eh
Two Electron Energy	3426.57177546	Eh
Potential Energy	-3174.28475213	Eh
Kinetic Energy	1584.19076327	Eh
Virial Ratio	2.00372634
Dispersion correction	-0.031485150	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.06321	-14.80247	2.26074
y	-0.72019	2.61028	1.89009
z	1.49088	-3.47401	-1.98312
μ [Debye]			9.02827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09398887	Eh
Final Single Point Energy	-1590.12547402
CPCM Dielectric	-0.04974794	Eh
Nuclear Repulsion	2874.04559631	Eh
Dispersion correction	-0.031485150	Eh

Report data

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