TSAB22

Title:	TSAB22
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484689
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C18H20N
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

39
TSAB22
C	0.092091	-2.659247	-0.014284
C	1.367992	-2.067383	-0.189802
C	1.504601	-0.701957	-0.226466
C	0.398814	0.151211	-0.096009
C	-0.864242	-0.429943	0.090652
C	-1.022564	-1.792342	0.133071
H	2.246433	-2.691252	-0.278261
H	2.495497	-0.277309	-0.357864
H	-1.743296	0.190775	0.230402
H	-2.010014	-2.205332	0.285714
C	0.614676	1.592320	-0.172505
H	1.619883	1.942986	0.052425
H	0.442184	1.998031	-1.319790
H	-1.385445	2.238799	-0.530222
C	-0.222788	4.004696	-0.076299
C	-1.249384	4.850116	-0.524513
C	0.909860	4.555209	0.545303
C	-1.136695	6.220485	-0.376438
H	-2.130290	4.423315	-0.992808
C	1.015661	5.924098	0.691349
H	1.691630	3.914786	0.936076
C	-0.003454	6.754625	0.227222
H	-1.927956	6.872538	-0.725513
H	1.884387	6.351583	1.177087
H	0.084411	7.828357	0.348838
C	-0.391760	2.583717	-0.252007
N	-0.057088	-3.994540	0.025389
C	-1.327182	-4.668669	0.307283
C	1.036470	-4.943418	-0.199727
H	-1.811738	-4.228725	1.181914
H	-2.007016	-4.576244	-0.547770
C	-0.914546	-6.121060	0.543397
H	1.601418	-4.674395	-1.095095
H	1.723283	-4.944357	0.654814
C	0.319015	-6.284553	-0.346383
H	-0.643460	-6.262303	1.592715
H	-1.714736	-6.820345	0.301987
H	0.016971	-6.430597	-1.386584
H	0.951164	-7.123084	-0.055178

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	C2	1.417404
C1	C6	1.419751
C1	N27	1.344186
C2	C3	1.372732
C2	H7	1.081062
C3	H8	1.086032
C3	C4	1.402740
C4	C11	1.459193
C4	C5	1.402816
C5	H9	1.085153
C5	C6	1.372223
C6	H10	1.081165
C11	H12	1.088118
C11	H13	1.229072
C11	C26	1.414957
H14	C26	1.088017
C15	C26	1.441737
C15	C16	1.403399
C15	C17	1.404402
C16	C18	1.382945
C16	H19	1.085106
C17	H21	1.083517
C17	C20	1.380717
C18	C22	1.390664
C18	H23	1.083107
C20	H24	1.083222
C20	C22	1.394197
C22	H25	1.084164
N27	C28	1.465283
N27	C29	1.465236
C28	C32	1.528221
C28	H30	1.092394
C28	H31	1.096281
C29	H34	1.096336
C29	H33	1.092348
C29	C35	1.528036
C32	H37	1.089763
C32	H36	1.092934
C32	C35	1.529742
C35	H38	1.092967
C35	H39	1.089746

Total SCF energy

	Value	Units
Total Energy	-752.96417494488583	Eh
Nuclear Repulsion	1247.64051472939809	Eh
Electronic Energy	-2000.60470560496947	Eh
One Electron Energy	-3473.90185192977060	Eh
Two Electron Energy	1473.29714632480113	Eh
Potential Energy	-1502.12038958485118	Eh
Kinetic Energy	749.15621463996547	Eh
Virial Ratio	2.00508299902010

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.586294213	0.544021558	-0.042272655
y	-14.585931867	16.584563725	1.998631858
z	-0.538699560	0.207951479	-0.330748081
μ [Debye]			5.150331690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-752.96417494	Eh
Dispersion correction	-0.08605954	Eh
Final Single Point Energy	-753.05155684	Eh
Nuclear Repulsion	1247.64051473	Eh
Zero point vibrational energy	0.33691994	Eh


Total enthalpy	-752.6975948	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0232823	Eh
Rotational entropy	0.01616015	Eh
Translational entropy	0.02017102	Eh
Final entropy	0.05961347	Eh
Final Gibbs free energy	-752.75720827	Eh

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