TSAB19

Title:	TSAB19
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484685
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H10N3O2
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

31
TSAB19
C	-0.037364	-2.818136	0.013009
C	1.243607	-2.315659	-0.189994
C	1.423324	-0.937728	-0.208390
C	0.329912	-0.080132	-0.054534
C	-0.948967	-0.607249	0.154148
C	-1.137103	-1.981267	0.195178
H	2.422605	-0.542150	-0.351468
H	-1.807672	0.032627	0.313833
C	0.577709	1.351672	-0.084742
H	1.613803	1.671849	0.010336
H	0.175680	1.986696	-1.327924
H	-1.409275	2.052818	-0.429696
C	-0.143606	3.806118	-0.094777
C	-1.086104	4.690784	-0.625265
C	0.969635	4.296159	0.594056
C	-0.906325	6.057011	-0.485505
H	-1.956729	4.309069	-1.149001
C	1.141271	5.661919	0.733650
H	1.686596	3.623788	1.052599
C	0.208004	6.540619	0.189709
H	-1.635528	6.743596	-0.897948
H	1.995726	6.045345	1.278036
H	0.346067	7.609416	0.305267
C	-0.376788	2.364677	-0.283807
N	-0.237743	-4.281515	0.048533
O	-0.016173	-4.863287	-0.985426
O	-0.601488	-4.733628	1.106665
C	-2.459322	-2.507193	0.411474
N	-3.534895	-2.877385	0.565214
C	2.379503	-3.183594	-0.355322
N	3.314518	-3.838532	-0.474814

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C6	1.393901
C1	N25	1.477461
C1	C2	1.390892
C2	C3	1.389723
C2	C30	1.439064
C3	C4	1.398103
C3	H7	1.084212
C4	C9	1.453402
C4	C5	1.398904
C5	H8	1.082735
C5	C6	1.387445
C6	C28	1.439321
C9	H10	1.088597
C9	C24	1.406012
H11	C24	1.240270
H12	C24	1.088379
C13	C24	1.472365
C13	C14	1.397267
C13	C15	1.397833
C14	C16	1.385074
C14	H17	1.085354
C15	H19	1.084609
C15	C18	1.383563
C16	H21	1.083164
C16	C20	1.389791
C18	H22	1.083266
C18	C20	1.392470
C20	H23	1.083855
N25	O26	1.206906
N25	O27	1.206797
C28	N29	1.147839
C30	N31	1.147813

Total SCF energy

	Value	Units
Total Energy	-930.52441586975544	Eh
Nuclear Repulsion	1399.52169839121575	Eh
Electronic Energy	-2330.04612693980516	Eh
One Electron Energy	-4017.08804108433651	Eh
Two Electron Energy	1687.04191414453135	Eh
Potential Energy	-1857.09070570340327	Eh
Kinetic Energy	926.56628983364772	Eh
Virial Ratio	2.00427182175689

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	1.355513240	-0.774822949	0.580690291
y	32.264150342	-26.166537297	6.097613046
z	-1.173585039	0.686417540	-0.487167499
μ [Debye]			15.618189086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-930.52441587	Eh
Dispersion correction	-0.07827633	Eh
Final Single Point Energy	-930.60439711	Eh
Nuclear Repulsion	1399.52169839	Eh
Zero point vibrational energy	0.22398423	Eh


Total enthalpy	-930.361761	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02675555	Eh
Rotational entropy	0.0165174	Eh
Translational entropy	0.02031049	Eh
Final entropy	0.06358344	Eh
Final Gibbs free energy	-930.42534444	Eh

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