TSAB18

Title:	TSAB18
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484684
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H18N
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

35
TSAB18
C	0.007801	-3.380667	0.093984
C	1.272424	-2.811836	-0.198223
C	1.428163	-1.449109	-0.269171
C	0.353124	-0.574504	-0.058857
C	-0.896907	-1.130489	0.247360
C	-1.073067	-2.489692	0.325042
H	2.131154	-3.445616	-0.364920
H	2.410484	-1.045818	-0.496480
H	-1.749080	-0.493073	0.459293
H	-2.048557	-2.874617	0.584628
C	0.585250	0.860847	-0.174851
H	1.612802	1.196790	-0.051816
H	0.307942	1.261632	-1.310546
H	-1.427159	1.535872	-0.369689
C	-0.199061	3.290427	-0.059289
C	-1.245962	4.145221	-0.435624
C	0.991853	3.831341	0.450897
C	-1.097878	5.516067	-0.326741
H	-2.171047	3.725827	-0.817460
C	1.132932	5.200769	0.558404
H	1.793594	3.184318	0.786560
C	0.091846	6.040867	0.166029
H	-1.905294	6.175603	-0.620363
H	2.047379	5.621351	0.958725
H	0.207903	7.114943	0.256947
C	-0.406709	1.868183	-0.190577
N	-0.161643	-4.720140	0.164298
C	-1.469169	-5.282381	0.471519
C	0.967918	-5.614585	-0.046653
H	-1.399668	-6.367099	0.454456
H	-1.811922	-4.978290	1.465304
H	-2.214907	-4.978382	-0.268646
H	0.628587	-6.642355	0.054707
H	1.389441	-5.492216	-1.048695
H	1.756095	-5.441270	0.692146

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	N27	1.351978
C1	C6	1.419683
C1	C2	1.417119
C2	H7	1.080223
C2	C3	1.373431
C3	C4	1.401740
C3	H8	1.085941
C4	C11	1.458619
C4	C5	1.401951
C5	H9	1.085087
C5	C6	1.372771
C6	H10	1.080339
C11	H12	1.088053
C11	H13	1.235853
C11	C26	1.413844
H14	C26	1.088039
C15	C26	1.443306
C15	C16	1.402962
C15	C17	1.403978
C16	C18	1.383114
C16	H19	1.085114
C17	H21	1.083558
C17	C20	1.380867
C18	C22	1.390568
C18	H23	1.083108
C20	C22	1.394124
C20	H24	1.083217
C22	H25	1.084147
N27	C28	1.456065
N27	C29	1.456173
C28	H30	1.087076
C28	H31	1.094331
C28	H32	1.093794
C29	H35	1.094114
C29	H33	1.087074
C29	H34	1.093958

Total SCF energy

	Value	Units
Total Energy	-675.47494045439475	Eh
Nuclear Repulsion	1049.37512133258497	Eh
Electronic Energy	-1724.85008534293888	Eh
One Electron Energy	-2975.84333863798884	Eh
Two Electron Energy	1250.99325329504995	Eh
Potential Energy	-1347.53378339368192	Eh
Kinetic Energy	672.05884293928705	Eh
Virial Ratio	2.00508303335489

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.612014998	0.527968995	-0.084046003
y	-12.599154538	13.535749857	0.936595319
z	-0.358798530	0.027413890	-0.331384640
μ [Debye]			2.534276242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-675.47494045	Eh
Dispersion correction	-0.0755636	Eh
Final Single Point Energy	-675.55175485	Eh
Nuclear Repulsion	1049.37512133	Eh
Zero point vibrational energy	0.29919727	Eh


Total enthalpy	-675.23604271	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02238934	Eh
Rotational entropy	0.01584556	Eh
Translational entropy	0.0200155	Eh
Final entropy	0.0582504	Eh
Final Gibbs free energy	-675.29429311	Eh

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