2aa_S0_Opt

Title:	2aa_S0_Opt
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485537
Program:	Orca 6.0.1 - RELEASE
Author:	Hölter, Niklas
Formula:	C6H9NO
Calculation type:	Geometry optimization Minimum
Method:	DFT ( M062X )

JOB |

Atomic coordinates [Å]

17
2aa_S0_Opt
O	-3.103391	0.965342	-0.479653
C	-1.944781	0.592371	-0.299186
N	-0.925551	1.461242	-0.250613
C	0.483249	1.173161	-0.046346
C	0.775648	-0.285147	0.123922
C	2.222247	-0.614470	0.335443
C	-0.186253	-1.197371	0.086294
C	-1.630846	-0.872966	-0.124767
H	-1.181833	2.431754	-0.371473
H	1.056237	1.556591	-0.896858
H	0.837161	1.715652	0.836391
H	2.365853	-1.687383	0.452219
H	2.823133	-0.270523	-0.510193
H	2.605921	-0.110618	1.226093
H	0.066277	-2.245033	0.213669
H	-2.023748	-1.385719	-1.007424
H	-2.239324	-1.226884	0.712482

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C2	1.230469
C2	N3	1.340196
C2	C8	1.508705
N3	H9	1.011030
N3	C4	1.452389
C4	H11	1.094886
C4	H10	1.094854
C4	C5	1.497047
C5	C6	1.498614
C5	C7	1.326206
C6	H14	1.092854
C6	H12	1.088762
C6	H13	1.092915
C7	H15	1.085169
C7	C8	1.495538
C8	H16	1.093787
C8	H17	1.093842

Solvation input


CPCM Dielectric	-0.01871283542896Eh
Parameters:
Epsilon	36.7630
Refrac	1.3442
Epsilon function type	CPCM
Radii (Å):
O	1.8240
C	2.0400
N	1.8600
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-364.02972456620671	Eh
Nuclear Repulsion	370.26912994208516	Eh
Electronic Energy	-734.28014004495537	Eh
One Electron Energy	-1226.26129128235539	Eh
Two Electron Energy	491.98115123740001	Eh
Potential Energy	-726.38567851279822	Eh
Kinetic Energy	362.35595394659157	Eh
Virial Ratio	2.00461913375891

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	8.686512627	-6.320430622	2.366082005
y	-2.663616289	2.547111677	-0.116504612
z	1.338454859	-1.028861296	0.309593563
μ [Debye]			6.072591911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-364.02972457	Eh
Dispersion correction	-0.00040285	Eh
Final Single Point Energy	-364.03375827	Eh
CPCM Dielectric	-0.01871284	Eh
Nuclear Repulsion	370.26912994	Eh
Zero point vibrational energy	0.14491188	Eh


Total enthalpy	-363.88023101	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.00806451	Eh
Rotational entropy	0.0133245	Eh
Translational entropy	0.01902088	Eh
Final entropy	0.04040989	Eh
Final Gibbs free energy	-363.9206409	Eh

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