/YGG YGG-H_cc_064_OptFreq

Title:	/YGG YGG-H_cc_064_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304095
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_064_OptFreq
N	-2.854234	0.426601	-1.118256
H	-3.769958	0.824578	-0.951736
C	-2.250250	0.737657	-2.393091
C	-3.041338	1.848683	-3.053648
H	-1.214490	1.072131	-2.294746
H	-2.256540	-0.115329	-3.078880
O	-4.051776	2.316406	-2.609776
C	-2.418820	-0.494197	-0.227525
C	-1.001154	-1.041198	-0.451042
O	-3.048506	-0.850117	0.744203
N	-0.053732	-0.031048	0.036681
H	-0.811818	-1.293716	-1.496679
H	-0.993447	-1.946100	0.154121
H	-0.430538	0.906041	0.097181
C	1.307910	0.010938	-0.053571
C	2.165948	-1.261379	0.026407
O	1.928094	1.047270	-0.109075
H	2.923216	-1.040795	0.778645
O	-2.464585	2.219089	-4.203306
H	-3.006919	2.913074	-4.602920
N	1.413549	-2.470053	0.537709
H	2.068820	-3.183316	0.858266
H	0.794127	-2.227653	1.312543
H	0.854241	-2.870754	-0.223419
C	2.819256	-1.607321	-1.316245
H	3.479806	-2.469482	-1.185346
H	3.450028	-0.757249	-1.575544
C	1.783352	-1.860957	-2.381200
C	1.246181	-3.129086	-2.589489
C	1.289066	-0.798383	-3.143267
C	0.213804	-3.336415	-3.499134
H	1.663323	-3.991602	-2.073982
C	0.276826	-0.991664	-4.063151
H	1.712222	0.192672	-3.017746
C	-0.279620	-2.261843	-4.233156
H	-0.185066	-4.333171	-3.653273
H	-0.094340	-0.173395	-4.668480
O	-1.289428	-2.372630	-5.125895
H	-1.564275	-3.288222	-5.224902

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	1.444561
N1	C8	1.353091
N1	H2	1.012257
C3	C4	1.515432
C3	H6	1.094500
C3	H5	1.092860
C4	O19	1.338491
C4	O7	1.198654
C8	C9	1.535886
C8	O10	1.211379
C9	N11	1.468293
C9	H12	1.092232
C9	H13	1.088636
N11	C15	1.365275
N11	H14	1.011820
C15	C16	1.536690
C15	O17	1.209005
C16	C25	1.532711
C16	N21	1.512755
C16	H18	1.089942
O19	H20	0.967178
N21	H24	1.026013
N21	H23	1.021180
N21	H22	1.020236
C25	C28	1.507169
C25	H26	1.093976
C25	H27	1.089831
C28	C30	1.397901
C28	C29	1.392870
C29	C31	1.391489
C29	H32	1.087975
C30	C33	1.381367
C30	H34	1.084899
C31	C35	1.391747
C31	H36	1.084610
C33	C35	1.397100
C33	H37	1.083398
C35	O38	1.352394
O38	H39	0.961068

Total SCF energy

	Value	Units
Total Energy	-1047.09211358	Eh
Nuclear Repulsion	1780.90701465	Eh
Electronic Energy	-2827.99912823	Eh
One Electron Energy	-4944.40549471	Eh
Two Electron Energy	2116.40636648	Eh
Potential Energy	-2089.03718956	Eh
Kinetic Energy	1041.94507598	Eh
Virial Ratio	2.00493984
Dispersion correction	-0.087115008	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.09429	-7.21489	2.87940
y	-9.89023	6.49371	-3.39652
z	2.31238	-1.39755	0.91483
μ [Debye]			11.55448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.09211358	Eh
Final Single Point Energy	-1047.18423179
Nuclear Repulsion	1780.90701465	Eh
Zero point vibrational energy	0.32407996	Eh
Dispersion correction	-0.087115008	Eh


Total enthalpy	-1046.83674291	Eh
Final Gibbs free energy	-1046.90136121	Eh

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