/YGG YGG-H_cc_092_OptFreq

Title:	/YGG YGG-H_cc_092_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304067
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_092_OptFreq
N	-2.103630	-1.356426	-2.333736
H	-2.020402	-1.757590	-3.256403
C	-3.286555	-0.567497	-2.057349
C	-3.007676	0.925059	-1.944401
H	-4.005272	-0.737389	-2.856884
H	-3.777467	-0.885391	-1.133952
O	-1.931769	1.397302	-1.688446
C	-1.045647	-1.580899	-1.549171
C	-0.981057	-1.000249	-0.138153
O	-0.100860	-2.272785	-1.951195
N	0.038691	0.018389	-0.010178
H	-0.819267	-1.829276	0.552433
H	-1.922003	-0.545708	0.158775
H	-0.295749	0.959987	-0.160593
C	1.400198	-0.003141	0.097251
C	2.279433	-1.261724	0.075429
O	2.015655	1.035482	0.195846
H	2.860327	-1.238162	0.997592
O	-4.124607	1.626530	-2.120063
H	-3.927077	2.566382	-1.999894
N	1.599989	-2.594884	0.016911
H	2.325315	-3.291437	-0.189866
H	1.147206	-2.850140	0.889287
H	0.900926	-2.592751	-0.793030
C	3.235788	-1.185033	-1.131213
H	3.779522	-0.246842	-1.040345
H	2.643282	-1.136097	-2.048316
C	4.163753	-2.373875	-1.163764
C	5.254952	-2.450168	-0.298616
C	3.924564	-3.449997	-2.021027
C	6.081839	-3.561758	-0.285679
H	5.475694	-1.620267	0.365398
C	4.741378	-4.570626	-2.017689
H	3.096856	-3.402607	-2.723148
C	5.825872	-4.629338	-1.146568
H	6.934019	-3.597530	0.384929
H	4.563856	-5.398342	-2.692628
O	6.594432	-5.743293	-1.184207
H	7.333465	-5.664280	-0.575739

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	1.448486
N1	C8	1.336136
N1	H2	1.009541
C3	C4	1.522581
C3	H6	1.093029
C3	H5	1.088427
C4	O19	1.330584
C4	O7	1.202540
C8	C9	1.527186
C8	O10	1.238124
C9	N11	1.447027
C9	H12	1.091041
C9	H13	1.086349
N11	C15	1.365908
N11	H14	1.010486
C15	C16	1.535435
C15	O17	1.211299
C16	C25	1.541584
C16	N21	1.497459
C16	H18	1.090127
O19	H20	0.967874
N21	H24	1.069906
N21	H22	1.026665
N21	H23	1.015484
C25	C28	1.508484
C25	H27	1.092948
C25	H26	1.088166
C28	C30	1.396478
C28	C29	1.394639
C29	C31	1.385475
C29	H32	1.085531
C30	C33	1.386725
C30	H34	1.086425
C31	C35	1.395126
C31	H36	1.084991
C33	C35	1.392274
C33	H37	1.082668
C35	O38	1.353882
O38	H39	0.960545

Total SCF energy

	Value	Units
Total Energy	-1047.12888077	Eh
Nuclear Repulsion	1682.85645981	Eh
Electronic Energy	-2729.98534058	Eh
One Electron Energy	-4749.99511509	Eh
Two Electron Energy	2020.00977451	Eh
Potential Energy	-2089.09337291	Eh
Kinetic Energy	1041.96449214	Eh
Virial Ratio	2.00495640
Dispersion correction	-0.083176482	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.12718	-2.44553	-2.57271
y	-4.89245	3.86553	-1.02692
z	3.09310	-2.04824	1.04486
μ [Debye]			7.52525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12888077	Eh
Final Single Point Energy	-1047.21671678
Nuclear Repulsion	1682.85645981	Eh
Zero point vibrational energy	0.32436973	Eh
Dispersion correction	-0.083176482	Eh


Total enthalpy	-1046.87000163	Eh
Final Gibbs free energy	-1046.93364687	Eh

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