TSAB9

Title:	TSAB9
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484698
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H12N
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

28
TSAB9
C	-0.039660	-3.930581	0.032171
C	1.187097	-3.404558	-0.371172
C	1.349992	-2.032698	-0.421569
C	0.290392	-1.183998	-0.080807
C	-0.933283	-1.723315	0.336838
C	-1.098819	-3.092180	0.391937
H	1.999072	-4.069657	-0.636668
H	2.302298	-1.615573	-0.731063
H	-1.749838	-1.081873	0.646079
H	-2.036124	-3.522869	0.721005
C	0.520719	0.251726	-0.152413
H	1.556369	0.581206	-0.206199
H	-0.019111	0.814503	-1.278439
H	-1.497436	0.933048	-0.174788
C	-0.217111	2.698044	-0.043452
C	-1.255933	3.564668	-0.395575
C	0.997716	3.213035	0.420808
C	-1.075043	4.934754	-0.305523
H	-2.202739	3.163704	-0.742904
C	1.171122	4.582219	0.512080
H	1.797633	2.554780	0.741005
C	0.138452	5.441254	0.144333
H	-1.878897	5.606570	-0.580717
H	2.106506	4.984495	0.881811
H	0.279125	6.513244	0.221382
C	-0.459108	1.257555	-0.165415
C	-0.216437	-5.359445	0.092140
N	-0.359601	-6.498244	0.138626

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	C27	1.441006
C1	C6	1.397915
C1	C2	1.394388
C2	H7	1.082658
C2	C3	1.382416
C3	H8	1.084743
C3	C4	1.399701
C4	C11	1.455844
C4	C5	1.400953
C5	H9	1.083439
C5	C6	1.379938
C6	H10	1.082737
C11	H13	1.369697
C11	H12	1.088127
C11	C26	1.404251
H13	C26	1.276211
H14	C26	1.087896
C15	C26	1.465758
C15	C16	1.397919
C15	C17	1.398770
C16	C18	1.384907
C16	H19	1.085289
C17	C20	1.383136
C17	H21	1.084294
C18	H23	1.083167
C18	C22	1.389778
C20	H24	1.083268
C20	C22	1.392690
C22	H25	1.083923
C27	N28	1.148704

Total SCF energy

	Value	Units
Total Energy	-633.67658437047862	Eh
Nuclear Repulsion	881.39418951209382	Eh
Electronic Energy	-1515.07078835212064	Eh
One Electron Energy	-2584.93229515090570	Eh
Two Electron Energy	1069.86150679878506	Eh
Potential Energy	-1264.30949211814595	Eh
Kinetic Energy	630.63290774766745	Eh
Virial Ratio	2.00482638407450

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.616983852	-0.349244755	0.267739097
y	14.637926031	-11.692841929	2.945084102
z	-1.107908832	0.645867552	-0.462041281
μ [Debye]			7.607872207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-633.67658437	Eh
Dispersion correction	-0.06496006	Eh
Final Single Point Energy	-633.74264849	Eh
Nuclear Repulsion	881.39418951	Eh
Zero point vibrational energy	0.22362823	Eh


Total enthalpy	-633.50510606	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01758786	Eh
Rotational entropy	0.01556212	Eh
Translational entropy	0.01989663	Eh
Final entropy	0.05304661	Eh
Final Gibbs free energy	-633.55815267	Eh

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