/YGG YGG-H_cc_013_OptFreq

Title:	/YGG YGG-H_cc_013_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304143
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C13H18N3O5
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

39
/YGG YGG-H_cc_013_OptFreq
N	-1.934066	-0.883945	-2.279940
H	-2.736564	-0.887484	-2.890711
C	-0.639516	-0.688115	-2.893051
C	0.161000	-1.966925	-3.083435
H	-0.806244	-0.272712	-3.888716
H	-0.019539	0.020281	-2.349807
O	1.317991	-2.103782	-2.739753
C	-2.224185	-1.406304	-1.044921
C	-1.102801	-1.569304	-0.008845
O	-3.346210	-1.741887	-0.750194
N	-0.215961	-0.423535	0.089726
H	-0.532584	-2.462011	-0.265541
H	-1.610883	-1.761017	0.935675
H	-0.645473	0.491079	0.115166
C	1.124623	-0.387420	0.007920
C	1.928376	-1.682699	0.151090
O	1.756908	0.650070	-0.125333
H	1.434056	-2.565053	-0.241467
O	-0.537385	-2.925810	-3.673017
H	0.023732	-3.703978	-3.798292
N	3.136385	-1.458576	-0.697041
H	2.888105	-1.644690	-1.675004
H	3.374617	-0.461395	-0.601258
H	3.907029	-2.056246	-0.385971
C	2.346301	-1.901090	1.614155
H	1.444810	-2.143148	2.180542
H	2.736506	-0.962149	2.013660
C	3.377132	-2.996966	1.725110
C	3.010749	-4.339165	1.644612
C	4.732994	-2.687689	1.852095
C	3.963029	-5.344822	1.686525
H	1.962482	-4.611213	1.567083
C	5.697955	-3.681970	1.889846
H	5.042282	-1.651208	1.954325
C	5.314322	-5.018515	1.806429
H	3.658091	-6.384805	1.637641
H	6.747774	-3.442740	2.002554
O	6.294425	-5.948579	1.852813
H	5.924868	-6.835049	1.830249

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C3	1.445723
N1	C8	1.371969
N1	H2	1.008492
C3	C4	1.520667
C3	H5	1.091653
C3	H6	1.086881
C4	O19	1.324692
C4	O7	1.214691
C8	C9	1.535423
C8	O10	1.207651
C9	N11	1.452236
C9	H12	1.089939
C9	H13	1.089504
N11	C15	1.343563
N11	H14	1.010765
C15	C16	1.531099
C15	O17	1.222263
C16	C25	1.537178
C16	N21	1.492931
C16	H18	1.084897
O19	H20	0.967518
N21	H23	1.029708
N21	H22	1.026008
N21	H24	1.023653
C25	C28	1.508598
C25	H27	1.092463
C25	H26	1.091821
C28	C30	1.396474
C28	C29	1.393634
C29	C31	1.385619
C29	H32	1.085765
C30	C33	1.386063
C30	H34	1.086463
C31	C35	1.395294
C31	H36	1.084869
C33	C35	1.393013
C33	H37	1.082614
C35	O38	1.351951
O38	H39	0.960682

Total SCF energy

	Value	Units
Total Energy	-1047.13217142	Eh
Nuclear Repulsion	1730.31741944	Eh
Electronic Energy	-2777.44959086	Eh
One Electron Energy	-4843.19509587	Eh
Two Electron Energy	2065.74550501	Eh
Potential Energy	-2090.02809387	Eh
Kinetic Energy	1042.89592245	Eh
Virial Ratio	2.00406201
Dispersion correction	-0.084212625	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.08125	-3.07726	1.00399
y	-0.12721	-0.21986	-0.34707
z	1.88606	-3.14767	-1.26161
μ [Debye]			4.19213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13217142	Eh
Final Single Point Energy	-1047.21737209
Nuclear Repulsion	1730.31741944	Eh
Zero point vibrational energy	0.32463337	Eh
Dispersion correction	-0.084212625	Eh


Total enthalpy	-1046.87023142	Eh
Final Gibbs free energy	-1046.9390221	Eh

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