TS_IIIav_neb_ts

Title:	TS_IIIav_neb_ts
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/480265
Program:	Orca 6.0.1 - RELEASE
Author:	Hölter, Niklas
Formula:	C15H14N2O
Calculation type:	Single point
Method:	DFT ( M062X )

JOB |

Atomic coordinates [Å]

32
TS_IIIav_neb_ts
H	6.510453	0.266221	2.063174
C	2.505100	-0.150918	-0.167712
C	1.207941	0.224534	0.086286
C	0.545325	1.085760	1.142086
C	-0.948199	0.704972	1.046230
C	-1.136131	0.027780	-0.269212
C	-2.402387	-0.374604	-0.823370
C	-2.460652	-1.225049	-1.940837
C	-3.680869	-1.649918	-2.427993
C	-4.858724	-1.238333	-1.808105
C	-4.816001	-0.397585	-0.701236
C	-3.596639	0.034447	-0.210385
C	0.155256	-0.161663	-0.854972
N	3.546363	0.283181	0.752183
C	4.797010	-0.233517	0.774467
C	5.488582	0.423172	1.763553
C	4.556768	1.340419	2.287320
N	3.389065	1.250666	1.670676
H	0.665374	2.151943	0.922791
H	0.926184	0.924574	2.145660
H	-1.198185	-0.085383	1.770750
H	-1.638851	1.526382	1.229404
H	-5.733086	-0.082836	-0.221665
H	-1.549120	-1.563395	-2.414920
O	2.919273	-0.870355	-1.110229
H	-5.813344	-1.578852	-2.188979
H	-3.719647	-2.307618	-3.285990
H	-0.189809	0.816592	-1.398953
H	0.327421	-0.877761	-1.649755
H	4.690377	2.060635	3.080162
H	5.077724	-1.015359	0.091561
H	-3.566574	0.691868	0.648009

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	C16	1.076395
C2	N14	1.455636
C2	C3	1.374082
C2	O25	1.255973
C3	C13	1.463988
C3	C4	1.515085
C4	H19	1.095102
C4	H20	1.085447
C4	C5	1.544280
C5	H21	1.100947
C5	H22	1.088700
C5	C6	1.491407
C6	C13	1.430624
C6	C7	1.439586
C7	C8	1.405484
C7	C12	1.403321
C8	C9	1.380856
C8	H24	1.081722
C9	H27	1.081773
C9	C10	1.393200
C10	C11	1.390626
C10	H26	1.082736
C11	C12	1.383629
C11	H23	1.081712
C12	H32	1.081641
C13	H29	1.083567
C13	H28	1.171310
N14	N18	1.343279
N14	C15	1.353363
C15	H31	1.075378
C15	C16	1.373974
C16	C17	1.408528
C17	H30	1.079426
C17	N18	1.323569

Solvation input


CPCM Dielectric	-0.04608049945860Eh
Parameters:
Epsilon	36.7630
Refrac	1.3442
Epsilon function type	CPCM
Radii (Å):
H	1.3200
C	2.0400
N	1.8600
O	1.8240

Total SCF energy

	Value	Units
Total Energy	-764.61721454999326	Eh
Nuclear Repulsion	1188.73569827787514	Eh
Electronic Energy	-1953.30683143739520	Eh
One Electron Energy	-3395.17977409043033	Eh
Two Electron Energy	1441.87294265303512	Eh
Potential Energy	-1525.53387346840918	Eh
Kinetic Energy	760.91665891841603	Eh
Virial Ratio	2.00486328639044

IR spectrum / Vibrational frequencies

Selected frequency :

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-9.381800172	3.681128826	-5.700671346
y	1.451950478	-1.282488204	0.169462273
z	1.197996175	-1.383248760	-0.185252585
μ [Debye]			14.504001364

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

All Homo/Lumo range:

Final results


Total Energy	-764.61721455	Eh
Dispersion correction	-0.00153263	Eh
Final Single Point Energy	-764.62426707	Eh
CPCM Dielectric	-0.0460805	Eh
Nuclear Repulsion	1188.73569828	Eh
Zero point vibrational energy	0.25611082	Eh
<S^2>	0	(expected value: 0)


Total enthalpy	-764.35275704	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0201932	Eh
Rotational entropy	0.01583388	Eh
Translational entropy	0.02010102	Eh
Final entropy	0.0561281	Eh
Final Gibbs free energy	-764.40888514	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License