Kadethrin_CONF138_gas

Title:	Kadethrin_CONF138_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411532
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_CONF138_gas
S	-1.555733	-2.332536	1.379836
O	2.469638	2.521918	-0.473598
O	2.770773	1.261947	1.350738
O	0.610386	-2.135107	2.871192
O	-1.890417	3.301369	0.045078
C	4.445084	-0.609268	-0.454156
C	3.023189	-1.045230	-0.574366
C	3.397323	0.425147	-0.798282
C	5.146723	-0.610074	0.882257
C	5.361591	-0.985865	-1.596160
C	2.206213	-1.447001	0.585720
C	2.872901	1.419388	0.162456
C	0.887718	-1.642067	0.531868
C	-0.025200	-1.426872	-0.632184
C	0.159338	-2.040251	1.765516
C	-1.274342	-2.280017	-0.413304
C	1.752918	3.494711	0.295589
C	0.302752	3.166339	0.363093
C	-0.334132	2.057655	1.010974
C	-0.700794	3.874740	-0.205053
C	-1.661428	2.186131	0.776998
C	-2.826843	1.356532	1.169777
C	-3.472229	0.536154	0.072703
C	-4.368498	-0.465683	0.441702
C	-3.222457	0.732017	-1.280610
C	-4.998978	-1.248454	-0.510628
C	-3.853066	-0.052702	-2.239088
C	-4.743364	-1.043931	-1.860333
H	2.756207	-1.550539	-1.498758
H	3.379598	0.754893	-1.830382
H	4.509242	-0.336364	1.716933
H	5.557776	-1.602086	1.077851
H	5.981238	0.092438	0.865898
H	4.847110	-0.973748	-2.558142
H	6.205314	-0.297249	-1.662913
H	5.761728	-1.990397	-1.448668
H	2.699077	-1.608008	1.537271
H	0.442327	-1.672055	-1.587401
H	-0.311697	-0.371098	-0.677701
H	-1.128798	-3.298360	-0.773769
H	-2.152007	-1.861602	-0.900218
H	2.186277	3.585508	1.292459
H	1.902603	4.439227	-0.226878
H	0.139002	1.276756	1.584183
H	-0.711227	4.782393	-0.787411
H	-2.489984	0.675251	1.954031
H	-3.591487	1.992533	1.628377
H	-4.565203	-0.642226	1.492549
H	-2.534830	1.500225	-1.606123
H	-5.687286	-2.023038	-0.198708
H	-3.644733	0.117530	-3.287484
H	-5.234269	-1.653326	-2.607614

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	1.782035
S1	C16	1.815844
O2	C17	1.432363
O2	C12	1.335200
O3	C12	1.203010
O4	C15	1.197899
O5	C21	1.353477
O5	C20	1.344069
C6	C8	1.512032
C6	C7	1.492079
C6	C10	1.511947
C6	C9	1.509403
C7	H29	1.086792
C7	C11	1.474676
C7	C8	1.533663
C8	H30	1.083641
C8	C12	1.478699
C9	H32	1.091471
C9	H33	1.090966
C9	H31	1.085349
C10	H34	1.090984
C10	H36	1.091306
C10	H35	1.091108
C11	C13	1.333934
C11	H37	1.083645
C13	C15	1.486935
C13	C14	1.494906
C14	C16	1.528437
C14	H39	1.094902
C14	H38	1.091392
C16	H41	1.087406
C16	H40	1.090019
C17	H42	1.090777
C17	C18	1.488411
C17	H43	1.089719
C18	C20	1.353413
C18	C19	1.433371
C19	C21	1.353871
C19	H44	1.078067
C20	H45	1.078464
C21	C22	1.483476
C22	H46	1.092095
C22	H47	1.095213
C22	C23	1.514303
C23	C25	1.390038
C23	C24	1.393964
C24	C26	1.384618
C24	H48	1.083577
C25	H49	1.081172
C25	C27	1.390011
C26	H50	1.082147
C26	C28	1.388838
C27	H51	1.082366
C27	C28	1.385143
C28	H52	1.082025

Total SCF energy

	Value	Units
Total Energy	-1590.07920225	Eh
Nuclear Repulsion	2855.47312528	Eh
Electronic Energy	-4445.55232753	Eh
One Electron Energy	-7850.69708090	Eh
Two Electron Energy	3405.14475337	Eh
Potential Energy	-3174.34603179	Eh
Kinetic Energy	1584.26682954	Eh
Virial Ratio	2.00366881
Dispersion correction	-0.032443054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.26228	-13.01041	0.25187
y	-3.66664	4.11744	0.45080
z	-11.72880	9.69863	-2.03017
μ [Debye]			5.32461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07920225	Eh
Final Single Point Energy	-1590.11164531
Nuclear Repulsion	2855.47312528	Eh
Dispersion correction	-0.032443054	Eh

Report data

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