2ac_S0_Opt

Title:	2ac_S0_Opt
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485543
Program:	Orca 6.0.1 - RELEASE
Author:	Hölter, Niklas
Formula:	C6H9NO
Calculation type:	Geometry optimization Minimum
Method:	DFT ( M062X )

JOB |

Atomic coordinates [Å]

17
2ac_S0_Opt
O	2.381111	1.019758	-1.714760
C	1.562127	0.676134	-0.862876
N	0.483726	1.419891	-0.548419
C	-0.361054	1.132552	0.604352
C	-0.626693	-0.364284	0.717968
C	-1.646897	-0.862361	-0.310999
C	0.666717	-1.112822	0.558881
C	1.677810	-0.621258	-0.152789
H	0.420555	2.327428	-0.986651
H	-1.296245	1.677401	0.482428
H	0.124425	1.488673	1.518347
H	-1.021072	-0.554033	1.718153
H	-1.778138	-1.942186	-0.233796
H	-1.308784	-0.631192	-1.322613
H	-2.613190	-0.383871	-0.147093
H	0.737407	-2.103656	0.995751
H	2.598195	-1.166177	-0.315886

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	1.230658
C2	N3	1.347222
C2	C8	1.483520
N3	H9	1.009783
N3	C4	1.457772
C4	H11	1.094486
C4	C5	1.524464
C4	H10	1.089178
C5	H12	1.091746
C5	C6	1.532211
C5	C7	1.502840
C6	H15	1.090660
C6	H13	1.090507
C6	H14	1.091386
C7	H16	1.085175
C7	C8	1.330571
C8	H17	1.081964

Solvation input


CPCM Dielectric	-0.01874270213994Eh
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	-364.02908267450096	Eh
Nuclear Repulsion	376.23330381781619	Eh
Electronic Energy	-740.24363863998406	Eh
One Electron Energy	-1238.11303011583277	Eh
Two Electron Energy	497.86939147584872	Eh
Potential Energy	-726.37697747151037	Eh
Kinetic Energy	362.34789479700947	Eh
Virial Ratio	2.00463970648548

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-8.106157245	6.089188556	-2.016968689
y	-2.789522816	2.492841278	-0.296681538
z	3.610430248	-1.911991079	1.698439169
μ [Debye]			6.744572859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-364.02908267	Eh
Dispersion correction	-0.00038548	Eh
Final Single Point Energy	-364.03046389	Eh
CPCM Dielectric	-0.0187427	Eh
Nuclear Repulsion	376.23330382	Eh
Zero point vibrational energy	0.145627	Eh


Total enthalpy	-363.87658332	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.00722551	Eh
Rotational entropy	0.01326489	Eh
Translational entropy	0.01902088	Eh
Final entropy	0.03951127	Eh
Final Gibbs free energy	-363.91609459	Eh

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