/YGG YGG-H_tc_081_OptFreq

Title:	/YGG YGG-H_tc_081_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303600
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_tc_081_OptFreq
N	-2.910929	1.695706	1.525327
H	-3.658281	1.360577	2.113096
C	-2.731454	3.121773	1.388441
C	-1.798482	3.789750	2.392623
H	-2.365858	3.382218	0.393850
H	-3.699498	3.612569	1.485799
O	-1.607082	4.970825	2.407282
C	-2.024493	0.749981	1.158382
C	-0.818630	1.205650	0.335413
O	-2.159081	-0.431871	1.434226
N	-0.015741	0.024216	0.098678
H	-0.228474	1.945249	0.877528
H	-1.148055	1.655372	-0.604538
H	-0.515218	-0.836831	0.285187
C	1.310021	0.054971	0.077021
C	2.037433	-1.307164	0.031345
O	1.994697	1.074291	0.060701
H	1.921428	-1.723591	-0.970426
O	-1.209183	2.921582	3.238886
H	-0.657970	3.446046	3.835974
N	3.474080	-0.918079	0.204165
H	4.108675	-1.380814	-0.439870
H	3.454526	0.121706	0.059871
H	3.761035	-1.098107	1.173804
C	1.618459	-2.326040	1.103482
H	2.116366	-3.274498	0.888771
H	0.548698	-2.516020	1.003581
C	1.960931	-1.853379	2.494850
C	1.113258	-0.989057	3.195377
C	3.157931	-2.236427	3.097072
C	1.461175	-0.510269	4.442907
H	0.152506	-0.712873	2.775204
C	3.522984	-1.756699	4.350335
H	3.806060	-2.958633	2.606088
C	2.674749	-0.884196	5.024440
H	0.797744	0.143255	4.995142
H	4.452553	-2.078705	4.807147
O	2.954768	-0.375301	6.245383
H	3.786386	-0.723178	6.577656

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	1.443820
N1	C8	1.347150
N1	H2	1.008126
C3	C4	1.524799
C3	H5	1.091194
C3	H6	1.089710
C4	O19	1.348017
C4	O7	1.196573
C8	C9	1.529385
C8	O10	1.221056
C9	N11	1.447916
C9	H13	1.092831
C9	H12	1.090495
N11	C15	1.326296
N11	H14	1.012751
C15	C16	1.544871
C15	O17	1.228031
C16	C25	1.537246
C16	N21	1.498402
C16	H18	1.091061
O19	H20	0.967167
N21	H23	1.049931
N21	H24	1.027109
N21	H22	1.015685
C25	C28	1.508841
C25	H26	1.092513
C25	H27	1.091083
C28	C29	1.398692
C28	C30	1.393631
C29	C31	1.380802
C29	H32	1.084374
C30	C33	1.390709
C30	H34	1.087528
C31	C35	1.396697
C31	H36	1.082681
C33	C35	1.391108
C33	H37	1.084649
C35	O38	1.352068
O38	H39	0.960735

Total SCF energy

	Value	Units
Total Energy	-1047.13322424	Eh
Nuclear Repulsion	1747.21115277	Eh
Electronic Energy	-2794.34437701	Eh
One Electron Energy	-4878.47376225	Eh
Two Electron Energy	2084.12938524	Eh
Potential Energy	-2089.11121847	Eh
Kinetic Energy	1041.97799423	Eh
Virial Ratio	2.00494754
Dispersion correction	-0.082964080	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.32740	-3.61976	2.70764
y	-7.41490	5.26368	-2.15123
z	-5.49837	3.59210	-1.90627
μ [Debye]			10.03704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13322424	Eh
Final Single Point Energy	-1047.22231378
Nuclear Repulsion	1747.21115277	Eh
Zero point vibrational energy	0.32366307	Eh
Dispersion correction	-0.082964080	Eh


Total enthalpy	-1046.87551355	Eh
Final Gibbs free energy	-1046.93932788	Eh

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