Kadethrin_CONF15_gas

Title:	Kadethrin_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418345
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_CONF15_gas
S	-1.120293	-2.252635	-1.840643
O	2.232937	1.349438	0.948342
O	3.129503	2.260507	-0.884212
O	-0.569070	-2.423492	0.733343
O	-1.212553	1.981452	-1.699973
C	4.479986	-0.659381	1.034651
C	3.544185	-1.201115	0.004191
C	4.043159	0.243405	-0.094069
C	4.033976	-0.461526	2.463486
C	5.918956	-1.117577	0.942104
C	2.127093	-1.510441	0.274868
C	3.102772	1.388876	-0.054255
C	1.239113	-1.734475	-0.694391
C	1.477552	-1.641648	-2.167733
C	-0.141148	-2.152524	-0.353063
C	0.127769	-1.396566	-2.845991
C	1.232726	2.378000	0.993054
C	0.086635	2.084888	0.091669
C	-1.122093	1.396205	0.429671
C	-0.032729	2.412942	-1.216647
C	-1.877002	1.367741	-0.692815
C	-3.220640	0.808935	-1.009674
C	-3.998571	0.471720	0.233592
C	-3.786785	-0.730924	0.899506
C	-4.929679	1.367074	0.747811
C	-4.494111	-1.031327	2.054224
C	-5.642744	1.066908	1.898530
C	-5.425930	-0.134761	2.555765
H	3.989080	-1.845447	-0.749788
H	4.786428	0.404127	-0.866202
H	4.224399	-1.375281	3.029164
H	4.608590	0.339159	2.931130
H	2.983375	-0.215171	2.575100
H	6.589375	-0.383959	1.392411
H	6.055717	-2.063006	1.469383
H	6.238125	-1.266026	-0.090244
H	1.794969	-1.600613	1.302915
H	1.907349	-2.578111	-2.536397
H	2.176776	-0.842056	-2.417509
H	0.099487	-1.787892	-3.860697
H	-0.112155	-0.334960	-2.877514
H	0.903748	2.394607	2.030814
H	1.681941	3.344778	0.764947
H	-1.393878	0.986613	1.389045
H	0.618768	2.933264	-1.899049
H	-3.777984	1.530665	-1.613116
H	-3.105850	-0.087006	-1.628395
H	-3.060880	-1.438204	0.518860
H	-5.101117	2.309164	0.240767
H	-4.316663	-1.971322	2.559743
H	-6.369417	1.771849	2.280731
H	-5.982808	-0.372735	3.452473

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	1.783716
S1	C16	1.816931
O2	C17	1.435396
O2	C12	1.327919
O3	C12	1.203862
O4	C15	1.198674
O5	C20	1.346021
O5	C21	1.353699
C6	C9	1.509848
C6	C8	1.509917
C6	C7	1.493669
C6	C10	1.512991
C7	C11	1.475499
C7	H29	1.087005
C7	C8	1.531427
C8	H30	1.083730
C8	C12	1.482571
C9	H32	1.090857
C9	H33	1.084855
C9	H31	1.091421
C10	H35	1.091129
C10	H36	1.090710
C10	H34	1.091070
C11	H37	1.084121
C11	C13	1.333478
C13	C14	1.495395
C13	C15	1.482022
C14	H39	1.091169
C14	H38	1.094350
C14	C16	1.530364
C16	H41	1.088836
C16	H40	1.087917
C17	H42	1.088783
C17	H43	1.090177
C17	C18	1.487257
C18	C20	1.354089
C18	C19	1.431626
C19	H44	1.077975
C19	C21	1.353024
C20	H45	1.077430
C21	C22	1.489304
C22	C23	1.504859
C22	H46	1.093466
C22	H47	1.094853
C23	C25	1.390339
C23	C24	1.390916
C24	H48	1.082624
C24	C26	1.387056
C25	H49	1.083521
C25	C27	1.386620
C26	H50	1.081956
C26	C28	1.386961
C27	H51	1.082161
C27	C28	1.386714
C28	H52	1.082049

Total SCF energy

	Value	Units
Total Energy	-1590.07754893	Eh
Nuclear Repulsion	2845.28569281	Eh
Electronic Energy	-4435.36324174	Eh
One Electron Energy	-7830.45054301	Eh
Two Electron Energy	3395.08730127	Eh
Potential Energy	-3174.35578607	Eh
Kinetic Energy	1584.27823714	Eh
Virial Ratio	2.00366054
Dispersion correction	-0.031704686	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.69302	-13.53510	1.15792
y	-1.38445	1.34907	-0.03538
z	6.98099	-7.15563	-0.17463
μ [Debye]			2.97784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07754893	Eh
Final Single Point Energy	-1590.10925361
Nuclear Repulsion	2845.28569281	Eh
Dispersion correction	-0.031704686	Eh

Report data

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