Kadethrin_CONF54_gas

Title:	Kadethrin_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418324
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_CONF54_gas
S	-1.402961	-2.197106	0.931032
O	2.275130	2.177244	-0.712008
O	2.767623	0.961841	1.097463
O	0.758090	-3.009596	2.210949
O	-1.528336	1.717358	1.491869
C	4.621455	-0.699751	-0.719328
C	3.263634	-1.278631	-0.918759
C	3.479535	0.231048	-1.068699
C	5.268759	-0.690662	0.644203
C	5.616433	-0.919884	-1.836469
C	2.433185	-1.801050	0.185330
C	2.828656	1.132340	-0.091972
C	1.116470	-1.969216	0.073724
C	0.261108	-1.644988	-1.107784
C	0.329185	-2.483727	1.223222
C	-1.110820	-1.230072	-0.578144
C	1.568646	3.112452	0.112565
C	0.190759	2.661217	0.457025
C	-1.017880	2.996481	-0.232745
C	-0.192583	1.876026	1.494358
C	-2.029322	2.400428	0.441304
C	-3.499554	2.344721	0.223641
C	-3.959809	1.014417	-0.325434
C	-4.218804	-0.056527	0.523168
C	-4.103034	0.831361	-1.696508
C	-4.620943	-1.282234	0.012357
C	-4.504807	-0.392284	-2.211185
C	-4.767029	-1.453507	-1.356513
H	3.093409	-1.773891	-1.870910
H	3.468684	0.602233	-2.086913
H	4.572603	-0.545121	1.463620
H	5.790306	-1.636346	0.802789
H	6.011441	0.106413	0.701552
H	6.134177	-1.871313	-1.704551
H	5.137784	-0.938272	-2.816634
H	6.368510	-0.129567	-1.849173
H	2.907535	-2.058696	1.125201
H	0.158768	-2.530073	-1.743507
H	0.684911	-0.848618	-1.721406
H	-1.912756	-1.423343	-1.286865
H	-1.126369	-0.171563	-0.329971
H	2.145269	3.329059	1.012539
H	1.523926	4.022681	-0.484011
H	-1.113487	3.611725	-1.113509
H	0.357507	1.379453	2.276094
H	-4.020806	2.562096	1.160009
H	-3.766613	3.143649	-0.470044
H	-4.100457	0.063403	1.592898
H	-3.901970	1.656306	-2.370064
H	-4.814820	-2.106054	0.686229
H	-4.617547	-0.515301	-3.280594
H	-5.083897	-2.408426	-1.754616

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	1.779847
S1	C16	1.816071
O2	C17	1.433058
O2	C12	1.335163
O3	C12	1.203142
O4	C15	1.198375
O5	C20	1.345146
O5	C21	1.349540
C6	C9	1.509404
C6	C7	1.489481
C6	C10	1.512099
C6	C8	1.514077
C7	H29	1.086669
C7	C11	1.477017
C7	C8	1.532392
C8	H30	1.083815
C8	C12	1.479853
C9	H33	1.090960
C9	H31	1.085016
C9	H32	1.091549
C10	H35	1.090947
C10	H34	1.091182
C10	H36	1.091046
C11	H37	1.083857
C11	C13	1.332094
C13	C15	1.485222
C13	C14	1.494232
C14	C16	1.528025
C14	H38	1.094529
C14	H39	1.091030
C16	H41	1.087324
C16	H40	1.087539
C17	H42	1.090581
C17	H43	1.089229
C17	C18	1.490248
C18	C20	1.356295
C18	C19	1.431430
C19	H44	1.078615
C19	C21	1.353749
C20	H45	1.077170
C21	C22	1.487300
C22	H46	1.093499
C22	H47	1.091240
C22	C23	1.510969
C23	C25	1.390635
C23	C24	1.390728
C24	H48	1.082918
C24	C26	1.387444
C25	H49	1.083807
C25	C27	1.386947
C26	H50	1.081837
C26	C28	1.387257
C27	C28	1.387595
C27	H51	1.082349
C28	H52	1.082017

Total SCF energy

	Value	Units
Total Energy	-1590.07879523	Eh
Nuclear Repulsion	2858.21370128	Eh
Electronic Energy	-4448.29249651	Eh
One Electron Energy	-7856.37250141	Eh
Two Electron Energy	3408.08000490	Eh
Potential Energy	-3174.36205400	Eh
Kinetic Energy	1584.28325876	Eh
Virial Ratio	2.00365814
Dispersion correction	-0.032246850	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.09591	-12.99253	0.10337
y	1.91277	-0.67322	1.23955
z	-13.15766	11.10968	-2.04797
μ [Debye]			6.09043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07879523	Eh
Final Single Point Energy	-1590.11104208
Nuclear Repulsion	2858.21370128	Eh
Dispersion correction	-0.032246850	Eh

Report data

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