/YGG YGG-H_cc_138_OptFreq

Title:	/YGG YGG-H_cc_138_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304024
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_138_OptFreq
N	-0.989143	-0.906950	2.826238
H	-1.451654	-1.348732	3.609771
C	0.256136	-0.257848	3.160963
C	1.305673	-1.248357	3.641781
H	0.641380	0.360635	2.360869
H	0.086358	0.420866	4.002827
O	1.077207	-2.292044	4.171527
C	-1.445849	-1.455598	1.652467
C	-0.979867	-1.016977	0.258265
O	-2.320715	-2.292618	1.671171
N	-0.012581	0.054287	0.120331
H	-1.893164	-0.706681	-0.248901
H	-0.645633	-1.910803	-0.262405
H	-0.370360	0.999345	0.123340
C	1.320734	0.022292	0.058430
C	2.131762	-1.297452	-0.044818
O	1.986439	1.054867	0.060554
H	2.285561	-1.451582	-1.113863
O	2.585610	-0.801770	3.432167
H	3.157938	-1.372063	3.967144
N	3.466733	-0.868707	0.506705
H	4.237285	-1.429299	0.152112
H	3.550031	0.132663	0.246454
H	3.441912	-0.909899	1.531908
C	1.687840	-2.617990	0.608963
H	2.574075	-3.069687	1.068786
H	0.999296	-2.440168	1.432824
C	1.076810	-3.620953	-0.348798
C	1.665979	-3.915292	-1.574891
C	-0.067126	-4.328664	0.022567
C	1.125187	-4.872044	-2.420426
H	2.575557	-3.414047	-1.894165
C	-0.619154	-5.284872	-0.809967
H	-0.547965	-4.127463	0.973575
C	-0.025204	-5.560451	-2.039908
H	1.600132	-5.087488	-3.371527
H	-1.511920	-5.825351	-0.522834
O	-0.609426	-6.502082	-2.815039
H	-0.119142	-6.622041	-3.632230

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	1.443639
N1	C8	1.373803
N1	H2	1.011440
C3	C4	1.521125
C3	H6	1.094629
C3	H5	1.082167
C4	O19	1.371720
C4	O7	1.192523
C8	C9	1.534056
C8	O10	1.210926
C9	N11	1.449922
C9	H12	1.089776
C9	H13	1.087076
N11	C15	1.335135
N11	H14	1.010519
C15	C16	1.552466
C15	O17	1.228568
C16	C25	1.538934
C16	N21	1.506701
C16	H18	1.090994
O19	H20	0.969017
N21	H23	1.037984
N21	H24	1.026330
N21	H22	1.016735
C25	C28	1.515453
C25	H26	1.095847
C25	H27	1.088329
C28	C30	1.395477
C28	C29	1.391783
C29	C31	1.386636
C29	H32	1.086515
C30	C33	1.382817
C30	H34	1.084483
C31	C35	1.393592
C31	H36	1.084704
C33	C35	1.393368
C33	H37	1.082402
C35	O38	1.352336
O38	H39	0.960505

Total SCF energy

	Value	Units
Total Energy	-1047.09499246	Eh
Nuclear Repulsion	1793.06793854	Eh
Electronic Energy	-2840.16293101	Eh
One Electron Energy	-4968.84032233	Eh
Two Electron Energy	2128.67739132	Eh
Potential Energy	-2089.04146112	Eh
Kinetic Energy	1041.94646866	Eh
Virial Ratio	2.00494126
Dispersion correction	-0.087161187	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.85171	-3.18551	3.66620
y	2.26166	-0.37146	1.89020
z	-2.70674	2.27429	-0.43244
μ [Debye]			10.54183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.09499246	Eh
Final Single Point Energy	-1047.18778328
Nuclear Repulsion	1793.06793854	Eh
Zero point vibrational energy	0.32442235	Eh
Dispersion correction	-0.087161187	Eh


Total enthalpy	-1046.84021458	Eh
Final Gibbs free energy	-1046.90365707	Eh

Report data

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