Kadethrin_CONF73_gas

Title:	Kadethrin_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460862
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_CONF73_gas
S	-1.464165	-2.343149	1.488826
O	2.313572	2.378164	-0.722964
O	3.141292	1.196822	0.982697
O	0.810483	-1.916575	2.749937
O	-1.176928	1.320725	1.608454
C	4.307539	-0.760712	-1.084884
C	2.853975	-1.098894	-1.003627
C	3.302865	0.350932	-1.249496
C	5.204672	-0.861094	0.125109
C	5.012848	-1.161061	-2.361508
C	2.173677	-1.449500	0.256902
C	2.952408	1.330447	-0.197895
C	0.855550	-1.625857	0.361158
C	-0.180019	-1.479612	-0.705029
C	0.257453	-1.941652	1.686317
C	-1.364914	-2.364756	-0.323090
C	1.624942	3.224401	0.208724
C	0.330578	2.610387	0.619490
C	-0.952811	2.852037	0.036219
C	0.120793	1.667892	1.573357
C	-1.830998	2.043799	0.677028
C	-3.295406	1.834795	0.537267
C	-3.694793	0.679173	-0.353703
C	-4.550470	-0.312448	0.109344
C	-3.265902	0.625297	-1.677109
C	-4.989956	-1.323317	-0.735302
C	-3.702506	-0.380802	-2.524316
C	-4.573495	-1.356598	-2.056981
H	2.421044	-1.557573	-1.887870
H	3.149034	0.711979	-2.259827
H	6.079085	-0.222339	-0.007441
H	4.730352	-0.566999	1.055264
H	5.560460	-1.887477	0.229680
H	4.358168	-1.096597	-3.231970
H	5.874015	-0.517333	-2.546900
H	5.372578	-2.189000	-2.294072
H	2.768491	-1.563048	1.155238
H	0.190240	-1.743691	-1.696954
H	-0.508614	-0.436931	-0.754131
H	-1.217199	-3.391333	-0.659245
H	-2.300143	-1.996352	-0.734961
H	2.258782	3.444300	1.067659
H	1.452060	4.153818	-0.331716
H	-1.185548	3.553597	-0.749751
H	0.776579	1.163953	2.264332
H	-3.740336	1.703040	1.526148
H	-3.725968	2.753368	0.130492
H	-4.882198	-0.293824	1.140212
H	-2.586716	1.382912	-2.050248
H	-5.657957	-2.085895	-0.357056
H	-3.365666	-0.401704	-3.552667
H	-4.919401	-2.140415	-2.717884

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	1.778812
S1	C16	1.814761
O2	C12	1.334736
O2	C17	1.434702
O3	C12	1.203050
O4	C15	1.199066
O5	C21	1.348406
O5	C20	1.343814
C6	C9	1.509638
C6	C7	1.494596
C6	C10	1.512451
C6	C8	1.507388
C7	H29	1.086141
C7	C11	1.474674
C7	C8	1.537514
C8	H30	1.083876
C8	C12	1.479234
C9	H32	1.084739
C9	H33	1.091321
C9	H31	1.090952
C10	H34	1.091085
C10	H36	1.091152
C10	H35	1.091038
C11	H37	1.083376
C11	C13	1.333953
C13	C15	1.487781
C13	C14	1.493501
C14	C16	1.527525
C14	H39	1.094335
C14	H38	1.091212
C16	H40	1.090266
C16	H41	1.086284
C17	H42	1.089898
C17	C18	1.490342
C17	H43	1.088935
C18	C20	1.357265
C18	C19	1.430275
C19	H44	1.078935
C19	C21	1.354658
C20	H45	1.077709
C21	C22	1.485835
C22	H46	1.092340
C22	C23	1.512878
C22	H47	1.092989
C23	C24	1.389211
C23	C25	1.392212
C24	H48	1.083088
C24	C26	1.388680
C25	H49	1.083747
C25	C27	1.385864
C26	H50	1.082045
C26	C28	1.386140
C27	H51	1.082314
C27	C28	1.388957
C28	H52	1.082041

Total SCF energy

	Value	Units
Total Energy	-1590.07710162	Eh
Nuclear Repulsion	2883.20766287	Eh
Electronic Energy	-4473.28476449	Eh
One Electron Energy	-7906.38562726	Eh
Two Electron Energy	3433.10086277	Eh
Potential Energy	-3174.35716751	Eh
Kinetic Energy	1584.28006589	Eh
Virial Ratio	2.00365910
Dispersion correction	-0.033119549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.08487	-10.48039	-0.39552
y	-1.91946	2.42595	0.50649
z	-16.57729	14.30823	-2.26906
μ [Debye]			5.99435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07710162	Eh
Final Single Point Energy	-1590.11022117
Nuclear Repulsion	2883.20766287	Eh
Dispersion correction	-0.033119549	Eh

Report data

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