Kadethrin_CONF114_gas

Title:	Kadethrin_CONF114_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460822
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_CONF114_gas
S	-0.700845	-2.792303	-1.403072
O	2.386462	1.856657	-0.851387
O	2.272880	1.465408	1.346315
O	-0.018903	-2.785071	1.145781
O	-1.993192	1.053658	-1.586897
C	4.754925	-0.305204	1.076629
C	3.848983	-1.033640	0.134684
C	4.024169	0.485275	0.027402
C	4.432446	-0.203907	2.548604
C	6.237738	-0.465215	0.822784
C	2.530438	-1.577184	0.517568
C	2.820715	1.314807	0.287938
C	1.619412	-1.927451	-0.391733
C	1.760617	-1.816817	-1.876234
C	0.320626	-2.509623	0.030131
C	0.356623	-1.784601	-2.480685
C	1.194539	2.652147	-0.789745
C	-0.051436	1.841518	-0.851745
C	-0.601228	0.955002	0.131568
C	-0.947210	1.850604	-1.867893
C	-1.777737	0.509762	-0.368034
C	-2.839191	-0.370523	0.185429
C	-4.057053	0.416408	0.606040
C	-4.141103	0.955296	1.885262
C	-5.098931	0.644926	-0.285288
C	-5.244058	1.702731	2.268073
C	-6.203374	1.394101	0.092932
C	-6.279346	1.925277	1.371701
H	4.333802	-1.580136	-0.669616
H	4.605908	0.815723	-0.826239
H	4.856158	-1.065774	3.066978
H	4.885528	0.692542	2.973010
H	3.372162	-0.159948	2.772896
H	6.790828	0.390661	1.212382
H	6.617574	-1.360802	1.316685
H	6.468329	-0.551424	-0.240212
H	2.289233	-1.700072	1.567504
H	2.308051	-2.681449	-2.263616
H	2.312872	-0.921264	-2.164666
H	0.332618	-2.191824	-3.489355
H	-0.033039	-0.768411	-2.507474
H	1.207594	3.273012	0.107453
H	1.254901	3.311020	-1.655684
H	-0.178199	0.697189	1.087340
H	-0.972209	2.371682	-2.811952
H	-3.111976	-1.129613	-0.551539
H	-2.417987	-0.909604	1.035466
H	-3.334558	0.787026	2.589214
H	-5.046878	0.231263	-1.285280
H	-5.296386	2.110052	3.269435
H	-7.007114	1.561342	-0.612381
H	-7.141631	2.507111	1.669664

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	1.815200
S1	C15	1.782521
O2	C12	1.334256
O2	C17	1.434324
O3	C12	1.201235
O4	C15	1.198260
O5	C20	1.344678
O5	C21	1.351988
C6	C9	1.510286
C6	C8	1.503243
C6	C7	1.496199
C6	C10	1.512870
C7	C11	1.476686
C7	H29	1.086557
C7	C8	1.532743
C8	C12	1.484690
C8	H30	1.084582
C9	H32	1.090424
C9	H33	1.084639
C9	H31	1.091356
C10	H35	1.091004
C10	H36	1.091130
C10	H34	1.090972
C11	H37	1.084273
C11	C13	1.333973
C13	C14	1.495300
C13	C15	1.484499
C14	C16	1.528921
C14	H39	1.090960
C14	H38	1.094229
C16	H41	1.088667
C16	H40	1.088036
C17	H42	1.091150
C17	H43	1.089774
C17	C18	1.487756
C18	C19	1.433557
C18	C20	1.354640
C19	H44	1.076532
C19	C21	1.353519
C20	H45	1.078608
C21	C22	1.485903
C22	C23	1.509756
C22	H47	1.091139
C22	H46	1.092589
C23	C25	1.390034
C23	C24	1.390638
C24	H48	1.083687
C24	C26	1.386259
C25	H49	1.083425
C25	C27	1.387122
C26	H50	1.082301
C26	C28	1.387383
C27	H51	1.082328
C27	C28	1.386784
C28	H52	1.082057

Total SCF energy

	Value	Units
Total Energy	-1590.07750570	Eh
Nuclear Repulsion	2818.66567104	Eh
Electronic Energy	-4408.74317674	Eh
One Electron Energy	-7777.27636605	Eh
Two Electron Energy	3368.53318932	Eh
Potential Energy	-3174.35489239	Eh
Kinetic Energy	1584.27738669	Eh
Virial Ratio	2.00366105
Dispersion correction	-0.031272470	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.26833	-14.85003	1.41830
y	3.85343	-3.17741	0.67603
z	3.61216	-4.97677	-1.36461
μ [Debye]			5.28960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.0775057	Eh
Final Single Point Energy	-1590.10877817
Nuclear Repulsion	2818.66567104	Eh
Dispersion correction	-0.031272470	Eh

Report data

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