/housane_references REF10_opt

Title:	/housane_references REF10_opt
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/479091
Program:	Orca 6.1.0 - RELEASE
Author:	Hölter, Niklas
Formula:	C9H12N2O4
Calculation type:	Geometry optimization Minimum
Method:	DFT ( M062X )

JOB |

Atomic coordinates [Å]

27
/housane_references REF10_opt
O	2.721243	0.182943	-0.573292
C	1.698159	-0.234160	-0.093349
C	0.865713	0.482253	0.931546
C	-0.623285	0.687572	0.563930
N	-0.912779	2.076565	1.016404
N	0.089954	2.676286	1.384510
C	1.334747	1.881614	1.272856
C	-1.058390	0.586864	-0.879543
O	-2.302813	0.162587	-0.996451
C	-2.819279	0.078320	-2.334644
O	-0.343222	0.890999	-1.801012
C	-1.070331	-0.360673	1.590804
C	0.378594	-0.387378	2.130457
O	1.158805	-1.408995	-0.410891
C	1.834947	-2.161773	-1.425525
H	1.946057	2.337717	0.492183
H	1.870302	1.952985	2.219206
H	-2.792005	1.060402	-2.802445
H	-3.840570	-0.272357	-2.232929
H	-2.224641	-0.625861	-2.913251
H	-1.850929	-0.033091	2.274303
H	-1.363771	-1.292005	1.111489
H	0.834495	-1.370648	2.202486
H	0.501821	0.143899	3.072449
H	1.263161	-3.076137	-1.544890
H	2.852585	-2.383390	-1.110080
H	1.851430	-1.594539	-2.354948

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	1.204583
C2	C3	1.502206
C2	O14	1.331155
C3	C13	1.559144
C3	C7	1.514826
C3	C4	1.547389
C4	N5	1.489242
C4	C8	1.510984
C4	C12	1.533994
N5	N6	1.225006
N6	C7	1.481040
C7	H17	1.089721
C7	H16	1.091412
C8	O9	1.319950
C8	O11	1.205433
O9	C10	1.436871
C10	H20	1.088233
C10	H19	1.084599
C10	H18	1.088148
C12	C13	1.546390
C12	H22	1.087763
C12	H21	1.088032
C13	H23	1.086211
C13	H24	1.088480
O14	C15	1.432943
C15	H26	1.088213
C15	H27	1.088969
C15	H25	1.085011

Solvation input


CPCM Dielectric	-0.02212173026301Eh
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	-760.53911557972651	Eh
Nuclear Repulsion	1100.32758857460703	Eh
Electronic Energy	-1860.84455526246256	Eh
One Electron Energy	-3221.87800172478592	Eh
Two Electron Energy	1361.03344646232335	Eh
Potential Energy	-1517.79963141727103	Eh
Kinetic Energy	757.26051583754440	Eh
Virial Ratio	2.00432955326947

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-1.613748291	0.902104587	-0.711643704
y	-8.307328577	6.026491658	-2.280836920
z	-1.137382414	1.449262694	0.311880281
μ [Debye]			6.124585111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-760.53911558	Eh
Dispersion correction	-0.00144394	Eh
Final Single Point Energy	-760.54431353	Eh
CPCM Dielectric	-0.02212173	Eh
Nuclear Repulsion	1100.32758857	Eh
Zero point vibrational energy	0.2152807	Eh


Total enthalpy	-760.31373357	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02046432	Eh
Rotational entropy	0.01500997	Eh
Translational entropy	0.01993682	Eh
Final entropy	0.0554111	Eh
Final Gibbs free energy	-760.36914467	Eh

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