Kadethrin_CONF39_gas

Title:	Kadethrin_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460853
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_CONF39_gas
S	-1.428344	-2.076305	1.066041
O	2.337323	2.207383	-0.717621
O	2.845888	0.980053	1.080111
O	0.776381	-2.647829	2.395568
O	-1.480192	1.625696	1.384336
C	4.597530	-0.740758	-0.784546
C	3.216562	-1.272703	-0.940715
C	3.475043	0.226507	-1.103182
C	5.278691	-0.749135	0.562344
C	5.553989	-0.993403	-1.927733
C	2.407782	-1.776115	0.189794
C	2.881415	1.148823	-0.110773
C	1.076138	-1.738517	0.190570
C	0.201433	-1.135763	-0.860216
C	0.317529	-2.233065	1.368878
C	-1.209432	-1.702510	-0.696070
C	1.617884	3.122654	0.117889
C	0.240137	2.646383	0.428002
C	-0.960651	2.985013	-0.274074
C	-0.149214	1.810807	1.423672
C	-1.973149	2.343456	0.355322
C	-3.442658	2.302921	0.129650
C	-3.935843	0.964904	-0.367779
C	-4.066331	0.724362	-1.732048
C	-4.249609	-0.054875	0.524195
C	-4.507895	-0.505542	-2.197308
C	-4.690118	-1.286970	0.062649
C	-4.822574	-1.515409	-1.299218
H	2.999387	-1.764804	-1.886261
H	3.445110	0.595816	-2.121709
H	6.034769	0.035944	0.607630
H	4.603171	-0.599340	1.398353
H	5.789405	-1.703370	0.703265
H	5.048655	-0.994997	-2.894664
H	6.332211	-0.229175	-1.961572
H	6.042906	-1.961976	-1.810013
H	2.915236	-2.197602	1.050499
H	0.572712	-1.322618	-1.869538
H	0.172947	-0.049429	-0.730107
H	-1.340618	-2.620336	-1.268619
H	-1.972968	-0.994402	-1.007399
H	2.180117	3.323991	1.030294
H	1.573499	4.045344	-0.459274
H	-1.051198	3.636557	-1.128983
H	0.394791	1.289813	2.194227
H	-3.964119	2.567628	1.054193
H	-3.689489	3.081600	-0.593896
H	-3.824046	1.509628	-2.438749
H	-4.142660	0.110298	1.588933
H	-4.608346	-0.673769	-3.261732
H	-4.924939	-2.071194	0.770107
H	-5.168797	-2.475521	-1.658562

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	1.778864
S1	C16	1.814574
O2	C17	1.432966
O2	C12	1.335983
O3	C12	1.203308
O4	C15	1.198610
O5	C20	1.344364
O5	C21	1.347982
C6	C8	1.515621
C6	C7	1.488095
C6	C10	1.511794
C6	C9	1.509359
C7	C11	1.478377
C7	H29	1.087835
C7	C8	1.529980
C8	H30	1.083828
C8	C12	1.479168
C9	H33	1.091445
C9	H31	1.090896
C9	H32	1.085208
C10	H34	1.091018
C10	H36	1.091344
C10	H35	1.091247
C11	H37	1.084423
C11	C13	1.332175
C13	C15	1.486094
C13	C14	1.494180
C14	H39	1.094469
C14	C16	1.529276
C14	H38	1.091556
C16	H41	1.086890
C16	H40	1.089691
C17	H42	1.090470
C17	H43	1.089240
C17	C18	1.490366
C18	C20	1.356886
C18	C19	1.431598
C19	H44	1.078693
C19	C21	1.353842
C20	H45	1.077558
C21	C22	1.487289
C22	H46	1.093970
C22	H47	1.091231
C22	C23	1.510284
C23	C24	1.391444
C23	C25	1.390689
C24	H48	1.083869
C24	C26	1.387123
C25	H49	1.082768
C25	C27	1.387491
C26	C28	1.387595
C26	H50	1.082307
C27	H51	1.081963
C27	C28	1.387231
C28	H52	1.082041

Total SCF energy

	Value	Units
Total Energy	-1590.07769122	Eh
Nuclear Repulsion	2872.36008757	Eh
Electronic Energy	-4462.43777880	Eh
One Electron Energy	-7884.77761719	Eh
Two Electron Energy	3422.33983839	Eh
Potential Energy	-3174.35977087	Eh
Kinetic Energy	1584.28207965	Eh
Virial Ratio	2.00365819
Dispersion correction	-0.032957178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.60234	-12.64416	-0.04182
y	0.62539	0.35894	0.98434
z	-13.88416	11.75975	-2.12441
μ [Debye]			5.95226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07769122	Eh
Final Single Point Energy	-1590.1106484
Nuclear Repulsion	2872.36008757	Eh
Dispersion correction	-0.032957178	Eh

Report data

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