/YGG YGG-H_tc_007_OptFreq

Title:	/YGG YGG-H_tc_007_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303898
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_tc_007_OptFreq
N	-2.737865	1.135646	1.825686
H	-3.013823	1.075939	2.794036
C	-3.739586	0.814221	0.840229
C	-3.613905	-0.600188	0.290307
H	-4.725556	0.928883	1.288285
H	-3.717381	1.499952	-0.011189
O	-2.617910	-1.279866	0.353803
C	-1.388908	1.079889	1.656918
C	-0.827102	1.109317	0.234104
O	-0.625105	1.031433	2.599664
N	0.005159	-0.065031	0.045437
H	-0.193702	1.991242	0.151177
H	-1.586692	1.146832	-0.543248
H	-0.470693	-0.950990	0.127602
C	1.333610	-0.008246	0.008712
C	2.075914	-1.362599	-0.019858
O	2.004706	1.016755	-0.045045
H	1.823266	-1.875581	-0.948433
O	-4.737804	-0.984116	-0.310767
H	-4.610668	-1.870538	-0.676019
N	3.516382	-0.958189	-0.081522
H	4.028674	-1.360942	-0.860075
H	3.456296	0.089487	-0.159459
H	3.973232	-1.194060	0.809031
C	1.821926	-2.273746	1.198597
H	2.116770	-3.291794	0.937321
H	0.748244	-2.296708	1.391879
C	2.585816	-1.812510	2.416332
C	2.197518	-0.669434	3.124583
C	3.736896	-2.487347	2.818191
C	2.939426	-0.220407	4.199666
H	1.298628	-0.127171	2.850003
C	4.490684	-2.043790	3.899180
H	4.041996	-3.393183	2.301815
C	4.091139	-0.905818	4.593148
H	2.636167	0.657665	4.755681
H	5.375207	-2.590894	4.207400
O	4.768929	-0.415014	5.655878
H	5.521956	-0.973468	5.865183

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	1.441487
N1	C8	1.360616
N1	H2	1.008672
C3	C4	1.522748
C3	H6	1.093450
C3	H5	1.089054
C4	O19	1.331105
C4	O7	1.207477
C8	C9	1.529997
C8	O10	1.214295
C9	N11	1.451670
C9	H12	1.088974
C9	H13	1.087502
N11	C15	1.330171
N11	H14	1.009014
C15	C16	1.544702
C15	O17	1.226331
C16	C25	1.542508
C16	N21	1.497430
C16	H18	1.090520
O19	H20	0.967118
N21	H23	1.052288
N21	H24	1.028315
N21	H22	1.015282
C25	C28	1.509684
C25	H26	1.091613
C25	H27	1.091182
C28	C29	1.399649
C28	C30	1.393514
C29	C31	1.381252
C29	H32	1.085102
C30	C33	1.390495
C30	H34	1.086402
C31	C35	1.396803
C31	H36	1.082649
C33	C35	1.391477
C33	H37	1.084760
C35	O38	1.352658
O38	H39	0.960588

Total SCF energy

	Value	Units
Total Energy	-1047.13803882	Eh
Nuclear Repulsion	1728.85538993	Eh
Electronic Energy	-2775.99342875	Eh
One Electron Energy	-4842.74990080	Eh
Two Electron Energy	2066.75647205	Eh
Potential Energy	-2089.13076960	Eh
Kinetic Energy	1041.99273078	Eh
Virial Ratio	2.00493795
Dispersion correction	-0.083590196	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.36160	-3.58200	0.77960
y	-4.10117	2.33645	-1.76472
z	-4.87728	2.19058	-2.68671
μ [Debye]			8.40733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13803882	Eh
Final Single Point Energy	-1047.2269958
Nuclear Repulsion	1728.85538993	Eh
Zero point vibrational energy	0.32441129	Eh
Dispersion correction	-0.083590196	Eh


Total enthalpy	-1046.87988677	Eh
Final Gibbs free energy	-1046.94354084	Eh

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