Kadethrin_CONF24_gas

Title:	Kadethrin_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418332
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_CONF24_gas
S	-0.893277	-1.505688	-2.729371
O	2.189563	1.294814	1.207762
O	3.047025	2.175054	-0.657140
O	-0.711703	-2.401650	-0.256395
O	-1.361025	1.990285	-1.338777
C	4.231482	-0.898533	1.179744
C	3.476205	-1.241912	-0.062917
C	3.992885	0.181179	0.154447
C	3.553290	-0.926830	2.528829
C	5.662090	-1.386689	1.246776
C	2.027343	-1.530285	-0.077475
C	3.038730	1.318573	0.188897
C	1.285274	-1.436702	-1.181116
C	1.736658	-0.969834	-2.527655
C	-0.135652	-1.860684	-1.158406
C	0.501947	-0.488414	-3.293101
C	1.191551	2.324600	1.259284
C	0.023893	2.022343	0.391070
C	-1.117778	1.224767	0.721054
C	-0.186740	2.455601	-0.874091
C	-1.927882	1.243944	-0.362650
C	-3.248261	0.622479	-0.657439
C	-3.934761	0.145913	0.594316
C	-4.756607	1.004716	1.317179
C	-3.744609	-1.150217	1.060578
C	-5.381632	0.578547	2.478481
C	-4.367718	-1.578731	2.224359
C	-5.188832	-0.717423	2.935649
H	4.029203	-1.781603	-0.827900
H	4.848495	0.436000	-0.460581
H	2.493134	-0.699143	2.499687
H	3.668628	-1.920273	2.965903
H	4.022037	-0.212694	3.206440
H	5.701004	-2.412164	1.617667
H	6.148675	-1.370325	0.270579
H	6.253711	-0.765322	1.920651
H	1.550499	-1.875339	0.833469
H	2.202312	-1.797928	-3.070742
H	2.474225	-0.169104	-2.457104
H	0.615088	-0.602093	-4.369065
H	0.284577	0.555646	-3.076272
H	0.889510	2.357475	2.305116
H	1.634727	3.287462	1.004457
H	-1.312972	0.712659	1.649230
H	0.393912	3.078788	-1.534596
H	-3.880252	1.349390	-1.175710
H	-3.110686	-0.211252	-1.353013
H	-4.909511	2.018494	0.965894
H	-3.097728	-1.826315	0.515691
H	-6.022479	1.257758	3.025488
H	-4.211393	-2.591231	2.573044
H	-5.678612	-1.054045	3.840033

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	1.779873
S1	C16	1.816394
O2	C17	1.434971
O2	C12	1.326550
O3	C12	1.203913
O4	C15	1.199209
O5	C20	1.345882
O5	C21	1.353209
C6	C8	1.507959
C6	C10	1.513086
C6	C9	1.510224
C6	C7	1.494175
C7	H29	1.087323
C7	C11	1.477353
C7	C8	1.529508
C8	H30	1.084095
C8	C12	1.485013
C9	H32	1.091451
C9	H31	1.084722
C9	H33	1.090353
C10	H35	1.090868
C10	H34	1.091180
C10	H36	1.090972
C11	C13	1.333210
C11	H37	1.084556
C13	C14	1.494952
C13	C15	1.483006
C14	H38	1.094311
C14	H39	1.090940
C14	C16	1.530420
C16	H40	1.087852
C16	H41	1.088267
C17	H42	1.089070
C17	H43	1.090158
C17	C18	1.486129
C18	C19	1.431234
C18	C20	1.353777
C19	H44	1.077899
C19	C21	1.353163
C20	H45	1.077862
C21	C22	1.488798
C22	H46	1.093809
C22	H47	1.094467
C22	C23	1.505087
C23	C25	1.390507
C23	C24	1.391224
C24	C26	1.385965
C24	H48	1.083756
C25	H49	1.082804
C25	C27	1.387903
C26	H50	1.082233
C26	C28	1.387700
C27	H51	1.082208
C27	C28	1.386367
C28	H52	1.082178

Total SCF energy

	Value	Units
Total Energy	-1590.07693519	Eh
Nuclear Repulsion	2857.72148546	Eh
Electronic Energy	-4447.79842065	Eh
One Electron Energy	-7855.47972318	Eh
Two Electron Energy	3407.68130253	Eh
Potential Energy	-3174.35753078	Eh
Kinetic Energy	1584.28059558	Eh
Virial Ratio	2.00365866
Dispersion correction	-0.032213859	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.25618	-13.01329	1.24289
y	-2.95290	3.08111	0.12821
z	10.04060	-9.93614	0.10446
μ [Debye]			3.18703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07693519	Eh
Final Single Point Energy	-1590.10914905
Nuclear Repulsion	2857.72148546	Eh
Dispersion correction	-0.032213859	Eh

Report data

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