/YGG YGG-H_ct_036_OptFreq

Title:	/YGG YGG-H_ct_036_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303973
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_ct_036_OptFreq
N	-2.628447	-1.551324	1.697173
H	-3.323419	-1.126443	1.104579
C	-3.061379	-2.061724	2.990129
C	-4.540476	-1.850732	3.244077
H	-2.859051	-3.131216	3.067371
H	-2.510741	-1.572636	3.795426
O	-5.085055	-2.214691	4.241565
C	-1.361349	-1.620228	1.312425
C	-0.999895	-1.060556	-0.062490
O	-0.481884	-2.115116	2.033702
N	-0.017559	-0.002499	0.039715
H	-1.880564	-0.660268	-0.564909
H	-0.641365	-1.871871	-0.699417
H	-0.374593	0.940777	0.070545
C	1.342993	-0.004945	-0.066324
C	2.205543	-1.276960	-0.075518
O	1.956120	1.034214	-0.166922
H	3.059839	-1.006475	0.543021
O	-5.160870	-1.212721	2.228255
H	-6.093284	-1.115394	2.465898
N	1.599772	-2.503457	0.541398
H	1.184771	-3.084231	-0.191684
H	2.322427	-3.057114	0.995971
H	0.815269	-2.299943	1.259062
C	2.675890	-1.594626	-1.506492
H	3.425542	-2.389042	-1.461923
H	3.172430	-0.700368	-1.881933
C	1.518882	-1.993341	-2.386964
C	1.129524	-3.329225	-2.511030
C	0.759077	-1.024667	-3.041576
C	0.000930	-3.692101	-3.231741
H	1.743587	-4.115307	-2.077052
C	-0.364608	-1.371730	-3.774966
H	1.054429	0.017626	-2.984605
C	-0.754011	-2.708570	-3.866035
H	-0.288165	-4.729737	-3.341106
H	-0.932444	-0.605191	-4.292317
O	-1.842808	-3.112683	-4.561596
H	-2.230966	-2.377118	-5.042502

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	1.455910
N1	C8	1.326015
N1	H2	1.007312
C3	C4	1.515498
C3	H6	1.091289
C3	H5	1.091199
C4	O19	1.350497
C4	O7	1.193321
C8	C9	1.527833
C8	O10	1.240409
C9	N11	1.447382
C9	H13	1.091994
C9	H12	1.090061
N11	C15	1.364680
N11	H14	1.009056
C15	C16	1.536912
C15	O17	1.210742
C16	C25	1.539423
C16	N21	1.500613
C16	H18	1.088841
O19	H20	0.967131
N21	H24	1.082545
N21	H22	1.023198
N21	H23	1.017548
C25	C28	1.507605
C25	H26	1.093189
C25	H27	1.089590
C28	C29	1.396989
C28	C30	1.394328
C29	C31	1.387382
C29	H32	1.087812
C30	C33	1.385995
C30	H34	1.084829
C31	C35	1.392695
C31	H36	1.082693
C33	C35	1.395374
C33	H37	1.085206
C35	O38	1.353732
O38	H39	0.960725

Total SCF energy

	Value	Units
Total Energy	-1047.12751936	Eh
Nuclear Repulsion	1719.09745145	Eh
Electronic Energy	-2766.22497081	Eh
One Electron Energy	-4821.32712358	Eh
Two Electron Energy	2055.10215277	Eh
Potential Energy	-2089.09450574	Eh
Kinetic Energy	1041.96698638	Eh
Virial Ratio	2.00495268
Dispersion correction	-0.084523095	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.56917	-7.18315	0.38601
y	-2.60973	2.04020	-0.56953
z	-4.42135	3.92893	-0.49242
μ [Debye]			2.15056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12751936	Eh
Final Single Point Energy	-1047.21692087
Nuclear Repulsion	1719.09745145	Eh
Zero point vibrational energy	0.3236243	Eh
Dispersion correction	-0.084523095	Eh


Total enthalpy	-1046.87097292	Eh
Final Gibbs free energy	-1046.93481451	Eh

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