Kadethrin_CONF126_gas

Title:	Kadethrin_CONF126_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418353
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_CONF126_gas
S	-0.030683	-3.332668	-3.522446
O	2.203708	1.340694	-0.922100
O	2.865830	2.436692	0.915106
O	-1.249496	-1.478719	-2.114471
O	-1.324025	3.406898	0.462033
C	1.945861	-0.460742	1.957916
C	2.108689	-1.180729	0.631256
C	2.903130	0.073515	0.940017
C	0.683080	0.312296	2.254831
C	2.534355	-1.134253	3.172626
C	1.028830	-1.232259	-0.357019
C	2.656816	1.411624	0.326994
C	0.916298	-2.164214	-1.309202
C	1.856066	-3.291126	-1.609499
C	-0.257750	-2.151884	-2.209700
C	1.708458	-3.630815	-3.093176
C	1.647214	2.541178	-1.481163
C	0.296198	2.757303	-0.903062
C	-0.869065	1.965305	-1.153439
C	-0.048087	3.611206	0.089322
C	-1.815734	2.396366	-0.288545
C	-3.169831	1.881976	0.044926
C	-3.107791	0.913524	1.204299
C	-2.849918	-0.434190	0.973669
C	-3.254749	1.355519	2.513876
C	-2.760446	-1.325545	2.031647
C	-3.157273	0.466269	3.574652
C	-2.914591	-0.878216	3.336417
H	2.707355	-2.084155	0.682330
H	3.956225	-0.085978	1.152626
H	0.233322	0.788016	1.384370
H	-0.077432	-0.337756	2.688195
H	0.897244	1.106298	2.971206
H	1.820910	-1.834095	3.610536
H	3.442779	-1.689653	2.934354
H	2.788817	-0.395902	3.934775
H	0.243621	-0.487952	-0.297021
H	1.593840	-4.167512	-1.009312
H	2.893536	-3.041357	-1.385696
H	1.959960	-4.667716	-3.305965
H	2.340057	-2.991447	-3.709298
H	2.305586	3.393553	-1.309365
H	1.599791	2.350890	-2.552354
H	-0.976812	1.158488	-1.861225
H	0.501191	4.374352	0.615736
H	-3.846310	2.708969	0.273927
H	-3.571198	1.379068	-0.835990
H	-2.709257	-0.789228	-0.040174
H	-3.447217	2.403899	2.707921
H	-2.568478	-2.372112	1.833860
H	-3.275168	0.824691	4.588990
H	-2.847609	-1.573799	4.162831

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	1.780200
S1	C16	1.815978
O2	C17	1.436454
O2	C12	1.330629
O3	C12	1.200136
O4	C15	1.202406
O5	C20	1.344869
O5	C21	1.351414
C6	C10	1.508464
C6	C8	1.495966
C6	C9	1.510087
C6	C7	1.518197
C7	H29	1.084983
C7	C11	1.464731
C7	C8	1.516443
C8	H30	1.086117
C8	C12	1.492315
C9	H33	1.090641
C9	H31	1.089171
C9	H32	1.090298
C10	H36	1.091231
C10	H35	1.091090
C10	H34	1.091122
C11	C13	1.337107
C11	H37	1.083580
C13	C14	1.497756
C13	C15	1.479675
C14	H38	1.094093
C14	C16	1.529207
C14	H39	1.090329
C16	H40	1.087978
C16	H41	1.089640
C17	H42	1.090647
C17	H43	1.088994
C17	C18	1.485313
C18	C20	1.353702
C18	C19	1.431009
C19	H44	1.078668
C19	C21	1.352789
C20	H45	1.077594
C21	C22	1.486398
C22	H47	1.090883
C22	C23	1.511917
C22	H46	1.092695
C23	C25	1.389945
C23	C24	1.391410
C24	H48	1.083381
C24	C26	1.386303
C25	H49	1.083420
C25	C27	1.387629
C26	H50	1.082254
C26	C28	1.387908
C27	H51	1.082242
C27	C28	1.386827
C28	H52	1.082258

Total SCF energy

	Value	Units
Total Energy	-1590.07658444	Eh
Nuclear Repulsion	2869.33196625	Eh
Electronic Energy	-4459.40855069	Eh
One Electron Energy	-7878.69598826	Eh
Two Electron Energy	3419.28743757	Eh
Potential Energy	-3174.36177482	Eh
Kinetic Energy	1584.28519038	Eh
Virial Ratio	2.00365552
Dispersion correction	-0.033128958	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.75454	-4.62249	1.13205
y	-5.47701	4.60148	-0.87553
z	15.91829	-15.64876	0.26953
μ [Debye]			3.70155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07658444	Eh
Final Single Point Energy	-1590.1097134
Nuclear Repulsion	2869.33196625	Eh
Dispersion correction	-0.033128958	Eh

Report data

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