/YGG YGG-H_tt_072_OptFreq

Title:	/YGG YGG-H_tt_072_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303527
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_tt_072_OptFreq
N	0.439273	1.989081	-2.349283
H	1.105781	2.321071	-1.671664
C	0.854245	1.836959	-3.716023
C	1.589819	0.529891	-3.963366
H	-0.011072	1.865759	-4.377265
H	1.518997	2.652965	-4.005523
O	2.021548	-0.207767	-3.098518
C	-0.609478	1.244648	-1.900386
C	-0.730744	1.138114	-0.380858
O	-1.332897	0.606105	-2.636112
N	0.024642	-0.062748	-0.018586
H	-1.774110	1.000860	-0.110011
H	-0.315433	1.991806	0.150400
H	-0.417257	-0.943118	-0.230805
C	1.364253	-0.021042	0.017512
C	2.099764	-1.361526	-0.014695
O	2.031422	1.003202	0.068473
H	1.546821	-2.118868	-0.570042
O	1.735704	0.294078	-5.257882
H	2.214538	-0.536098	-5.384586
N	3.341216	-1.067307	-0.794157
H	4.028204	-1.812861	-0.660714
H	3.102570	-0.922460	-1.786104
H	3.700512	-0.172389	-0.441877
C	2.478258	-1.865240	1.384105
H	1.556438	-2.157941	1.890653
H	2.908164	-1.036095	1.951476
C	3.453626	-3.014702	1.302743
C	4.796462	-2.834692	1.621381
C	3.042000	-4.273292	0.853573
C	5.711266	-3.874519	1.498568
H	5.138671	-1.875290	1.997782
C	3.938829	-5.316071	0.725259
H	1.996792	-4.448607	0.617089
C	5.283586	-5.119769	1.048892
H	6.750787	-3.718101	1.766177
H	3.619437	-6.294973	0.390682
O	6.111958	-6.178771	0.905441
H	7.001087	-5.957085	1.194029

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	1.436427
N1	C8	1.362192
N1	H2	1.006786
C3	C4	1.520090
C3	H6	1.091591
C3	H5	1.089424
C4	O19	1.323881
C4	O7	1.215932
C8	C9	1.528077
C8	O10	1.213410
C9	N11	1.464213
C9	H13	1.087892
C9	H12	1.086651
N11	C15	1.340746
N11	H14	1.007652
C15	C16	1.529350
C15	O17	1.223433
C16	C25	1.534153
C16	N21	1.495102
C16	H18	1.089827
O19	H20	0.966710
N21	H23	1.030481
N21	H24	1.026681
N21	H22	1.022551
C25	C28	1.509710
C25	H27	1.092799
C25	H26	1.091795
C28	C30	1.398298
C28	C29	1.391813
C29	C31	1.390392
C29	H32	1.085927
C30	C33	1.381360
C30	H34	1.085873
C31	C35	1.391318
C31	H36	1.084751
C33	C35	1.397013
C33	H37	1.082683
C35	O38	1.352133
O38	H39	0.960717

Total SCF energy

	Value	Units
Total Energy	-1047.14888778	Eh
Nuclear Repulsion	1700.92402016	Eh
Electronic Energy	-2748.07290794	Eh
One Electron Energy	-4785.64007998	Eh
Two Electron Energy	2037.56717204	Eh
Potential Energy	-2089.15462768	Eh
Kinetic Energy	1042.00573990	Eh
Virial Ratio	2.00493582
Dispersion correction	-0.083006888	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.98647	-1.38080	1.60567
y	-0.37110	0.56142	0.19032
z	4.43417	-4.39724	0.03692
μ [Debye]			4.11092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.14888778	Eh
Final Single Point Energy	-1047.23717888
Nuclear Repulsion	1700.92402016	Eh
Zero point vibrational energy	0.32479629	Eh
Dispersion correction	-0.083006888	Eh


Total enthalpy	-1046.8887062	Eh
Final Gibbs free energy	-1046.95264752	Eh

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