Kadethrin_CONF134_gas

Title:	Kadethrin_CONF134_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460829
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H24O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Kadethrin_CONF134_gas
S	-1.542394	-2.331952	1.405026
O	2.449464	2.499812	-0.605821
O	2.799735	1.279634	1.236698
O	0.637334	-2.065342	2.864684
O	-1.899572	3.276202	-0.009303
C	4.423704	-0.632821	-0.568657
C	2.998053	-1.066123	-0.646947
C	3.372313	0.398266	-0.909677
C	5.158658	-0.606947	0.749620
C	5.312000	-1.034863	-1.724341
C	2.202635	-1.438346	0.537751
C	2.871062	1.411932	0.043024
C	0.884463	-1.642282	0.508252
C	-0.044981	-1.465617	-0.649131
C	0.174323	-2.010268	1.761425
C	-1.283938	-2.323054	-0.392032
C	1.747746	3.486370	0.159768
C	0.300406	3.155306	0.264876
C	-0.317987	2.055244	0.944660
C	-0.717754	3.850020	-0.294029
C	-1.650379	2.174507	0.736296
C	-2.803528	1.346237	1.166044
C	-3.467986	0.506620	0.095208
C	-3.230482	0.666689	-1.264904
C	-4.368040	-0.478738	0.497862
C	-3.875689	-0.137789	-2.197096
C	-5.012898	-1.281119	-0.427909
C	-4.768784	-1.112951	-1.784853
H	2.708914	-1.589092	-1.554563
H	3.331569	0.707391	-1.947531
H	5.573864	-1.595085	0.955522
H	5.992950	0.094057	0.696790
H	4.542956	-0.314456	1.594120
H	6.147886	-0.342190	-1.832624
H	5.724024	-2.031813	-1.560064
H	4.772018	-1.053257	-2.672099
H	2.710709	-1.567993	1.486029
H	0.412458	-1.731328	-1.603700
H	-0.340859	-0.413681	-0.717635
H	-1.134504	-3.348943	-0.728872
H	-2.171029	-1.923980	-0.878027
H	2.202560	3.597229	1.144920
H	1.883529	4.420855	-0.384109
H	0.170776	1.286179	1.520869
H	-0.744917	4.747414	-0.891516
H	-2.447288	0.677807	1.952911
H	-3.561036	1.985715	1.631501
H	-2.540511	1.421236	-1.616538
H	-4.555721	-0.626818	1.554733
H	-3.676005	0.004043	-3.251404
H	-5.703367	-2.042609	-0.089672
H	-5.270152	-1.738514	-2.511551

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	1.782587
S1	C16	1.815570
O2	C17	1.432422
O2	C12	1.335001
O3	C12	1.203099
O4	C15	1.197745
O5	C21	1.353420
O5	C20	1.344258
C6	C9	1.509530
C6	C7	1.492099
C6	C10	1.512056
C6	C8	1.511575
C7	H29	1.086676
C7	C11	1.474703
C7	C8	1.534123
C8	H30	1.083679
C8	C12	1.478652
C9	H32	1.090982
C9	H33	1.085274
C9	H31	1.091425
C10	H36	1.090946
C10	H35	1.091174
C10	H34	1.090975
C11	H37	1.083595
C11	C13	1.334180
C13	C15	1.486659
C13	C14	1.494862
C14	C16	1.528500
C14	H39	1.094900
C14	H38	1.091355
C16	H41	1.087374
C16	H40	1.090064
C17	H42	1.090720
C17	C18	1.488437
C17	H43	1.089725
C18	C20	1.353385
C18	C19	1.433406
C19	C21	1.353849
C19	H44	1.078131
C20	H45	1.078445
C21	C22	1.483397
C22	H46	1.092184
C22	H47	1.095172
C22	C23	1.514315
C23	C24	1.389941
C23	C25	1.393972
C24	H48	1.081225
C24	C26	1.390129
C25	C27	1.384453
C25	H49	1.083572
C26	H50	1.082384
C26	C28	1.385101
C27	H51	1.082136
C27	C28	1.388945
C28	H52	1.082030

Total SCF energy

	Value	Units
Total Energy	-1590.07915166	Eh
Nuclear Repulsion	2857.12257533	Eh
Electronic Energy	-4447.20172699	Eh
One Electron Energy	-7853.99838334	Eh
Two Electron Energy	3406.79665635	Eh
Potential Energy	-3174.34698897	Eh
Kinetic Energy	1584.26783731	Eh
Virial Ratio	2.00366814
Dispersion correction	-0.032509175	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.07798	-12.85856	0.21942
y	-3.97029	4.36174	0.39145
z	-11.95013	9.90601	-2.04413
μ [Debye]			5.31949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07915166	Eh
Final Single Point Energy	-1590.11166083
Nuclear Repulsion	2857.12257533	Eh
Dispersion correction	-0.032509175	Eh

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