Kadethrin_CONF36_gas

Title:	Kadethrin_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418329
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_CONF36_gas
S	-1.341023	-2.406977	1.997786
O	2.508808	1.379986	0.463762
O	2.064977	2.448595	-1.448436
O	1.076105	-1.971560	2.949297
O	-1.668357	1.427565	1.588838
C	4.039227	-0.667350	-1.222064
C	2.642496	-1.161458	-1.006325
C	2.885481	0.243187	-1.569674
C	4.956805	-0.386396	-0.057720
C	4.778296	-1.236867	-2.412147
C	2.075012	-1.379822	0.333961
C	2.455798	1.473539	-0.862205
C	0.837062	-1.821600	0.561027
C	-0.224156	-2.143105	-0.442183
C	0.396176	-2.035615	1.961712
C	-1.582633	-1.993596	0.245486
C	1.840632	2.387838	1.236678
C	0.364426	2.212755	1.180677
C	-0.551909	2.775253	0.236257
C	-0.381333	1.405371	1.973429
C	-1.768317	2.261707	0.529981
C	-3.092630	2.370702	-0.133601
C	-3.440030	1.121202	-0.911735
C	-2.659086	0.738853	-1.999957
C	-4.520429	0.325823	-0.553269
C	-2.958874	-0.407334	-2.717909
C	-4.821880	-0.826185	-1.268542
C	-4.043209	-1.195347	-2.353476
H	2.267033	-1.847891	-1.759455
H	2.692867	0.341203	-2.631704
H	4.459030	0.022959	0.815408
H	5.458806	-1.306953	0.244547
H	5.728086	0.325320	-0.356097
H	4.110378	-1.445073	-3.248943
H	5.542830	-0.542718	-2.764684
H	5.273404	-2.171559	-2.143811
H	2.702998	-1.201304	1.198182
H	-0.101484	-3.172503	-0.792875
H	-0.180782	-1.492557	-1.316904
H	-2.334642	-2.653189	-0.180655
H	-1.950566	-0.972883	0.174522
H	2.212396	2.241485	2.249368
H	2.137134	3.383009	0.903219
H	-0.317235	3.458677	-0.562855
H	-0.134801	0.779201	2.816489
H	-3.874401	2.581768	0.600544
H	-3.060551	3.229526	-0.807452
H	-1.803429	1.341692	-2.281930
H	-5.132924	0.605643	0.295318
H	-2.347131	-0.685612	-3.566484
H	-5.667281	-1.434728	-0.975162
H	-4.279362	-2.089969	-2.914698

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	C16	1.816539
S1	C15	1.776815
O2	C17	1.435139
O2	C12	1.330320
O3	C12	1.202972
O4	C15	1.200721
O5	C20	1.343441
O5	C21	1.351652
C6	C7	1.497179
C6	C10	1.512240
C6	C8	1.510311
C6	C9	1.508834
C7	H29	1.085987
C7	C11	1.471763
C7	C8	1.532785
C8	C12	1.482871
C8	H30	1.083797
C9	H33	1.091074
C9	H31	1.085221
C9	H32	1.091236
C10	H35	1.091163
C10	H34	1.090730
C10	H36	1.091231
C11	H37	1.083103
C11	C13	1.333884
C13	C15	1.483948
C13	C14	1.495319
C14	H38	1.094392
C14	C16	1.529935
C14	H39	1.090977
C16	H41	1.087320
C16	H40	1.087279
C17	H43	1.090630
C17	C18	1.487607
C17	H42	1.088655
C18	C19	1.431085
C18	C20	1.355168
C19	C21	1.352646
C19	H44	1.077367
C20	H45	1.078711
C21	C22	1.485270
C22	H47	1.092100
C22	C23	1.512425
C22	H46	1.093016
C23	C24	1.392943
C23	C25	1.388664
C24	H48	1.084008
C24	C26	1.385306
C25	H49	1.083305
C25	C27	1.389104
C26	H50	1.082473
C26	C28	1.389085
C27	H51	1.082173
C27	C28	1.385529
C28	H52	1.082168

Total SCF energy

	Value	Units
Total Energy	-1590.07707370	Eh
Nuclear Repulsion	2895.97483370	Eh
Electronic Energy	-4486.05190740	Eh
One Electron Energy	-7931.56589952	Eh
Two Electron Energy	3445.51399212	Eh
Potential Energy	-3174.36395216	Eh
Kinetic Energy	1584.28687846	Eh
Virial Ratio	2.00365476
Dispersion correction	-0.033420202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.85630	-10.91135	-0.05505
y	-2.27392	2.19752	-0.07640
z	-15.54137	14.15545	-1.38592
μ [Debye]			3.53084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.0770737	Eh
Final Single Point Energy	-1590.1104939
Nuclear Repulsion	2895.9748337	Eh
Dispersion correction	-0.033420202	Eh

Report data

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