Aminocarb_0a

Title:	Aminocarb_0a
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285447
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C11H17N2O2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

32
Aminocarb_0a
C	-5.313018	-0.090363	0.570164
N	-4.214734	0.049434	-0.385271
C	-2.956823	-0.059061	-0.066636
O	-2.647280	-0.300702	1.166061
O	-2.069057	0.080047	-1.001418
C	-0.692588	-0.027897	-0.636114
C	-0.096726	-1.268619	-0.632306
C	1.248400	-1.334841	-0.311443
C	1.994113	-0.189122	-0.007487
N	3.340050	-0.280873	0.332416
C	4.300418	0.422491	-0.508656
C	3.844595	-1.567512	0.768299
C	1.340296	1.068996	0.012390
C	2.033765	2.324650	0.457059
C	-0.003462	1.128076	-0.321938
H	-6.243247	0.047883	0.028925
H	-5.234942	0.664365	1.349453
H	-5.301509	-1.081748	1.017497
H	-4.410898	0.239902	-1.355005
H	-0.650873	-2.158565	-0.901498
H	1.732555	-2.300073	-0.326033
H	3.891829	1.353788	-0.885242
H	4.588362	-0.189916	-1.371746
H	5.197138	0.649758	0.067463
H	3.176085	-2.008142	1.506386
H	4.813218	-1.414159	1.242130
H	3.987185	-2.278875	-0.056383
H	2.805122	2.095211	1.190983
H	1.320273	3.014566	0.904624
H	2.510055	2.847069	-0.374001
H	-0.520666	2.080064	-0.316963
H	-1.681361	-0.366738	1.267483

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	1.462405
C1	H18	1.087696
C1	H17	1.087659
C1	H16	1.085070
N2	C3	1.302167
N2	H19	1.007543
C3	O5	1.296648
C3	O4	1.293735
O4	H32	0.973471
O5	C6	1.428204
C6	C15	1.381982
C6	C7	1.376393
C7	C8	1.384450
C7	H20	1.082380
C8	C9	1.400410
C8	H21	1.079950
C9	C13	1.418003
C9	N10	1.391222
N10	C11	1.457542
N10	C12	1.449138
C11	H23	1.096758
C11	H24	1.089803
C11	H22	1.084470
C12	H27	1.098394
C12	H26	1.089157
C12	H25	1.088960
C13	C14	1.501765
C13	C15	1.385984
C14	H30	1.091070
C14	H28	1.089164
C14	H29	1.088747
C15	H31	1.083423

Total SCF energy

	Value	Units
Total Energy	-689.19491274	Eh
Nuclear Repulsion	1007.07285217	Eh
Electronic Energy	-1696.26776491	Eh
One Electron Energy	-2917.54317272	Eh
Two Electron Energy	1221.27540780	Eh
Potential Energy	-1374.82130588	Eh
Kinetic Energy	685.62639314	Eh
Virial Ratio	2.00520476
Dispersion correction	-0.012424397	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.98980	-12.94949	-2.95969
y	1.16812	-1.26578	-0.09766
z	3.05164	-3.01306	0.03858
μ [Debye]			7.52768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-689.19491274	Eh
Final Single Point Energy	-689.20925649
Nuclear Repulsion	1007.07285217	Eh
Zero point vibrational energy	0.27605185	Eh
Dispersion correction	-0.012424397	Eh


Total enthalpy	-688.91616872	Eh
Final Gibbs free energy	-688.97604378	Eh

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