Mexacarbate_0c

Title:	Mexacarbate_0c
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285244
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C12H19N2O2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

35
Mexacarbate_0c
C	-4.048662	-0.128009	1.973283
N	-2.991649	-0.056492	0.964919
C	-3.201762	0.012484	-0.316483
O	-4.425328	0.033255	-0.749073
O	-2.269052	0.066126	-1.209075
C	-0.901292	0.049462	-0.788164
C	-0.257778	-1.163354	-0.710822
C	1.085990	-1.191307	-0.355462
C	1.818330	-2.502870	-0.391737
C	1.747085	0.017490	-0.049085
N	3.085382	0.024971	0.336027
C	4.086165	0.718228	-0.445216
C	3.586315	-0.820200	1.393870
C	1.050827	1.243971	-0.134191
C	1.710724	2.540029	0.237875
C	-0.281897	1.249404	-0.525585
H	-3.639578	0.229644	2.913116
H	-4.393026	-1.153614	2.091027
H	-4.880676	0.506174	1.681251
H	-2.022752	-0.093270	1.250023
H	-0.774920	-2.076293	-0.978881
H	1.263239	-3.235609	-0.974278
H	1.971915	-2.919704	0.604183
H	2.800377	-2.378490	-0.846432
H	3.631079	1.190532	-1.312832
H	4.836951	0.012615	-0.816084
H	4.606135	1.485414	0.137102
H	2.764103	-1.189690	2.003998
H	4.239133	-0.235324	2.047514
H	4.164510	-1.676708	1.028766
H	2.361259	2.399835	1.100516
H	0.967776	3.298546	0.477617
H	2.328202	2.930983	-0.571829
H	-0.829017	2.180612	-0.605730
H	-4.449155	0.103098	-1.711882

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	N2	1.462597
C1	H18	1.088263
C1	H19	1.086148
C1	H17	1.085611
N2	C3	1.300345
N2	H20	1.010643
C3	O4	1.297952
C3	O5	1.292109
O4	H35	0.965633
O5	C6	1.431157
C6	C16	1.375667
C6	C7	1.375142
C7	C8	1.390243
C7	H21	1.082935
C8	C9	1.502609
C8	C10	1.411419
C9	H23	1.090502
C9	H24	1.089327
C9	H22	1.088295
C10	C14	1.412896
C10	N11	1.392626
N11	C12	1.446552
N11	C13	1.443703
C12	H26	1.095040
C12	H27	1.094549
C12	H25	1.087627
C13	H30	1.096000
C13	H29	1.093390
C13	H28	1.088491
C14	C15	1.501221
C14	C16	1.389018
C15	H33	1.090754
C15	H31	1.089495
C15	H32	1.088483
C16	H34	1.083011

Total SCF energy

	Value	Units
Total Energy	-728.50954618	Eh
Nuclear Repulsion	1138.94838295	Eh
Electronic Energy	-1867.45792913	Eh
One Electron Energy	-3232.60500092	Eh
Two Electron Energy	1365.14707179	Eh
Potential Energy	-1453.21909312	Eh
Kinetic Energy	724.70954694	Eh
Virial Ratio	2.00524348
Dispersion correction	-0.015111447	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	15.03734	-17.87615	-2.83881
y	-0.64767	0.57661	-0.07106
z	7.58035	-7.03112	0.54923
μ [Debye]			7.35171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-728.50954618	Eh
Final Single Point Energy	-728.52650924
Nuclear Repulsion	1138.94838295	Eh
Zero point vibrational energy	0.30332234	Eh
Dispersion correction	-0.015111447	Eh


Total enthalpy	-728.20415499	Eh
Final Gibbs free energy	-728.26769776	Eh

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