TSAB14

Title:	TSAB14
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484680
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C14H12NO2
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

29
TSAB14
C	0.001272	-3.443616	0.017696
C	1.244387	-2.939399	-0.318731
C	1.400630	-1.564406	-0.358139
C	0.317933	-0.724178	-0.072486
C	-0.924342	-1.268857	0.278958
C	-1.086707	-2.640361	0.323270
H	2.059490	-3.615620	-0.537962
H	2.365289	-1.140675	-0.615625
H	-1.758901	-0.631674	0.545471
H	-2.028446	-3.095901	0.597859
C	0.543784	0.712947	-0.127683
H	1.579127	1.048060	-0.129802
H	0.049000	1.287549	-1.289138
H	-1.474345	1.382931	-0.258936
C	-0.211092	3.155956	-0.060140
C	-1.229874	4.019017	-0.473050
C	0.971026	3.674280	0.477823
C	-1.060169	5.389686	-0.369383
H	-2.152341	3.615395	-0.878044
C	1.133198	5.044104	0.582326
H	1.752780	3.018691	0.845074
C	0.121634	5.900079	0.154287
H	-1.848620	6.058879	-0.691558
H	2.042850	5.448881	1.009150
H	0.253090	6.972412	0.241875
C	-0.439298	1.712900	-0.200648
N	-0.175200	-4.922533	0.067338
O	-1.275245	-5.329765	0.365857
O	0.795092	-5.595766	-0.196420

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	1.386468
C1	N27	1.490236
C1	C2	1.383023
C2	H7	1.081541
C2	C3	1.384403
C3	H8	1.084626
C3	C4	1.399933
C4	C11	1.455810
C4	C5	1.401226
C5	C6	1.381792
C5	H9	1.083291
C6	H10	1.081567
C11	H13	1.387068
C11	H12	1.088228
C11	C26	1.404165
H13	C26	1.266558
H14	C26	1.087934
C15	C26	1.467730
C15	C16	1.397600
C15	C17	1.398380
C16	C18	1.385020
C16	H19	1.085300
C17	C20	1.383343
C17	H21	1.084348
C18	H23	1.083176
C18	C22	1.389744
C20	H24	1.083277
C20	C22	1.392542
C22	H25	1.083905
N27	O28	1.210393
N27	O29	1.210073

Total SCF energy

	Value	Units
Total Energy	-745.98599210960640	Eh
Nuclear Repulsion	1029.18979026395459	Eh
Electronic Energy	-1775.17579896053326	Eh
One Electron Energy	-3034.17427515713507	Eh
Two Electron Energy	1258.99847619660181	Eh
Potential Energy	-1488.69431875214332	Eh
Kinetic Energy	742.70832664253680	Eh
Virial Ratio	2.00441312605432

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.773704849	-0.459648326	0.314056523
y	19.836113269	-16.023676038	3.812437232
z	-1.123414428	0.666091276	-0.457323151
μ [Debye]			9.792506844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-745.98599211	Eh
Dispersion correction	-0.06614682	Eh
Final Single Point Energy	-746.05316713	Eh
Nuclear Repulsion	1029.18979026	Eh
Zero point vibrational energy	0.22769919	Eh


Total enthalpy	-745.81082816	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01903499	Eh
Rotational entropy	0.01580194	Eh
Translational entropy	0.02002762	Eh
Final entropy	0.05486454	Eh
Final Gibbs free energy	-745.8656927	Eh

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