Kadethrin_CONF95_gas

Title:	Kadethrin_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460870
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_CONF95_gas
S	-1.076307	-1.864092	-2.480400
O	2.400869	2.258275	0.539782
O	1.652438	0.459636	1.637589
O	-0.385042	-3.092097	-0.256038
O	-1.454365	2.552284	-1.510792
C	4.339383	-0.878663	0.920747
C	3.486001	-1.063011	-0.285873
C	3.649941	0.328488	0.321943
C	3.916013	-1.447875	2.252674
C	5.835850	-0.922511	0.710334
C	2.184434	-1.765553	-0.261947
C	2.467831	0.982331	0.926129
C	1.198431	-1.495400	-1.116611
C	1.162125	-0.400555	-2.131290
C	-0.055951	-2.285950	-1.077614
C	0.187078	-0.804040	-3.240431
C	1.237259	2.999464	0.926480
C	0.034063	2.624109	0.132949
C	-0.992277	1.686920	0.474418
C	-0.308951	3.111820	-1.084075
C	-1.872608	1.689487	-0.553882
C	-3.139972	0.951443	-0.808703
C	-3.671057	0.323537	0.451747
C	-4.402306	1.084785	1.358697
C	-3.415811	-1.009558	0.747769
C	-4.873370	0.524862	2.535073
C	-3.885379	-1.573574	1.926049
C	-4.615098	-0.808493	2.821914
H	4.015041	-1.172278	-1.230312
H	4.286275	1.003906	-0.237979
H	4.291157	-2.468859	2.345962
H	4.347781	-0.865004	3.067568
H	2.840720	-1.466584	2.400335
H	6.354254	-0.356691	1.485856
H	6.197943	-1.951218	0.749483
H	6.128410	-0.506307	-0.254745
H	2.036985	-2.562931	0.458462
H	2.145526	-0.180802	-2.549142
H	0.807895	0.515276	-1.648289
H	0.688052	-1.366661	-4.027753
H	-0.295753	0.060852	-3.690890
H	1.046983	2.881483	1.994317
H	1.509887	4.038416	0.745276
H	-1.058521	1.094511	1.371391
H	0.145798	3.843884	-1.732740
H	-3.880944	1.639946	-1.225778
H	-2.972500	0.179799	-1.566433
H	-4.601492	2.127766	1.141595
H	-2.843573	-1.615191	0.056415
H	-5.443022	1.129041	3.229127
H	-3.675966	-2.613031	2.140777
H	-4.981794	-1.247779	3.740325

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	1.815902
S1	C15	1.785189
O2	C12	1.334834
O2	C17	1.432789
O3	C12	1.201770
O4	C15	1.197147
O5	C20	1.344300
O5	C21	1.354630
C6	C9	1.509064
C6	C7	1.489355
C6	C10	1.511823
C6	C8	1.513641
C7	H29	1.088020
C7	C11	1.479261
C7	C8	1.527281
C8	H30	1.083800
C8	C12	1.479843
C9	H31	1.091716
C9	H33	1.085545
C9	H32	1.090969
C10	H36	1.090960
C10	H35	1.091275
C10	H34	1.091022
C11	C13	1.332530
C11	H37	1.084685
C13	C14	1.493177
C13	C15	1.483228
C14	H38	1.090857
C14	H39	1.094310
C14	C16	1.530918
C16	H40	1.089676
C16	H41	1.088153
C17	H43	1.089304
C17	H42	1.091055
C17	C18	1.489384
C18	C19	1.431188
C18	C20	1.355237
C19	H44	1.076985
C19	C21	1.353658
C20	H45	1.078648
C21	C22	1.488575
C22	H46	1.094087
C22	H47	1.094366
C22	C23	1.505009
C23	C25	1.389216
C23	C24	1.391683
C24	C26	1.385379
C24	H48	1.083798
C25	H49	1.082690
C25	C27	1.388147
C26	H50	1.082241
C26	C28	1.388099
C27	H51	1.081865
C27	C28	1.385790
C28	H52	1.082089

Total SCF energy

	Value	Units
Total Energy	-1590.07803914	Eh
Nuclear Repulsion	2855.04774360	Eh
Electronic Energy	-4445.12578274	Eh
One Electron Energy	-7850.27461289	Eh
Two Electron Energy	3405.14883015	Eh
Potential Energy	-3174.36194723	Eh
Kinetic Energy	1584.28390810	Eh
Virial Ratio	2.00365726
Dispersion correction	-0.031540207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.11300	-14.58885	1.52415
y	0.36270	0.87872	1.24142
z	6.12197	-6.84106	-0.71909
μ [Debye]			5.32036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07803914	Eh
Final Single Point Energy	-1590.10957934
Nuclear Repulsion	2855.0477436	Eh
Dispersion correction	-0.031540207	Eh

Report data

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