Kadethrin_CONF79_gas

Title:	Kadethrin_CONF79_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418316
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_CONF79_gas
S	-1.208266	-2.752104	1.547637
O	2.273900	2.382865	-0.613229
O	2.696629	0.977177	1.075138
O	1.227867	-3.140578	2.479152
O	-1.580453	1.840614	1.343122
C	4.347021	-0.614737	-1.028764
C	2.969106	-1.185023	-0.994848
C	3.167861	0.322104	-1.174984
C	5.205987	-0.600104	0.212149
C	5.143807	-0.839979	-2.292806
C	2.365146	-1.748896	0.228914
C	2.709470	1.228815	-0.101488
C	1.073590	-2.060425	0.335312
C	-0.002474	-1.837004	-0.678301
C	0.570795	-2.700710	1.578800
C	-1.327308	-1.697180	0.073998
C	1.619981	3.278136	0.294245
C	0.210268	2.860816	0.526207
C	-0.931519	3.209179	-0.263353
C	-0.254657	2.022435	1.483377
C	-1.989528	2.563646	0.278968
C	-3.425960	2.487646	-0.091114
C	-3.822850	1.139298	-0.647412
C	-3.386733	0.744639	-1.909221
C	-4.625316	0.272758	0.082941
C	-3.765745	-0.478498	-2.438562
C	-5.002031	-0.956871	-0.440515
C	-4.579343	-1.332889	-1.705622
H	2.637012	-1.669504	-1.909023
H	2.992158	0.698861	-2.175880
H	5.720850	-1.557034	0.313052
H	5.968905	0.175455	0.129242
H	4.653380	-0.416312	1.128484
H	4.509275	-0.867351	-3.179611
H	5.880931	-0.048367	-2.436511
H	5.679696	-1.789167	-2.241571
H	3.007922	-1.955959	1.076568
H	-0.056621	-2.693026	-1.358282
H	0.180149	-0.948985	-1.285684
H	-2.178568	-2.009430	-0.525282
H	-1.499605	-0.669700	0.387230
H	2.174675	3.349227	1.229951
H	1.657345	4.249594	-0.196510
H	-0.953415	3.864033	-1.120132
H	0.230146	1.494364	2.287796
H	-4.049214	2.726601	0.775024
H	-3.621535	3.265206	-0.832476
H	-2.748817	1.405691	-2.484661
H	-4.964018	0.561001	1.070653
H	-3.429464	-0.765145	-3.426595
H	-5.628901	-1.619509	0.141507
H	-4.879223	-2.286880	-2.119103

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	1.816218
S1	C15	1.780076
O2	C12	1.335452
O2	C17	1.432700
O3	C12	1.203302
O4	C15	1.198274
O5	C21	1.350015
O5	C20	1.345535
C6	C9	1.509272
C6	C7	1.491652
C6	C10	1.511094
C6	C8	1.513099
C7	C11	1.476589
C7	H29	1.086611
C7	C8	1.530812
C8	H30	1.083794
C8	C12	1.478053
C9	H32	1.091059
C9	H33	1.085737
C9	H31	1.091320
C10	H34	1.090781
C10	H36	1.091219
C10	H35	1.091170
C11	H37	1.083768
C11	C13	1.332849
C13	C15	1.486281
C13	C14	1.495073
C14	C16	1.529931
C14	H39	1.091258
C14	H38	1.094568
C16	H41	1.087895
C16	H40	1.086867
C17	C18	1.488373
C17	H42	1.090085
C17	H43	1.089021
C18	C20	1.354700
C18	C19	1.431237
C19	H44	1.078603
C19	C21	1.352852
C20	H45	1.077489
C21	C22	1.485286
C22	H46	1.093499
C22	C23	1.511632
C22	H47	1.092001
C23	C25	1.388618
C23	C24	1.392162
C24	H48	1.084001
C24	C26	1.385610
C25	H49	1.083226
C25	C27	1.388491
C26	H50	1.082340
C26	C28	1.388930
C27	H51	1.082037
C27	C28	1.385839
C28	H52	1.082124

Total SCF energy

	Value	Units
Total Energy	-1590.07915205	Eh
Nuclear Repulsion	2821.80087052	Eh
Electronic Energy	-4411.88002258	Eh
One Electron Energy	-7783.36516009	Eh
Two Electron Energy	3371.48513751	Eh
Potential Energy	-3174.36135496	Eh
Kinetic Energy	1584.28220290	Eh
Virial Ratio	2.00365904
Dispersion correction	-0.030503529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.59140	-10.86978	-0.27838
y	2.66509	-1.30661	1.35848
z	-15.53348	13.34452	-2.18895
μ [Debye]			6.58639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07915205	Eh
Final Single Point Energy	-1590.10965558
Nuclear Repulsion	2821.80087052	Eh
Dispersion correction	-0.030503529	Eh

Report data

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