/YGG YGG-H_ct_049_OptFreq

Title:	/YGG YGG-H_ct_049_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303961
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_049_OptFreq
N	-3.306677	-1.584152	-0.124014
H	-3.051535	-2.551037	-0.227560
C	-4.684114	-1.207770	-0.362173
C	-5.033804	-0.917382	-1.814608
H	-5.342989	-2.004479	-0.016921
H	-4.921076	-0.310930	0.207812
O	-6.092953	-0.475271	-2.151412
C	-2.337465	-0.646724	-0.145882
C	-0.900743	-1.182891	-0.066469
O	-2.545844	0.547914	-0.205995
N	-0.031396	-0.026311	-0.039602
H	-0.715737	-1.810367	-0.943603
H	-0.801610	-1.795510	0.832741
H	-0.533109	0.858324	-0.086418
C	1.296324	0.008880	-0.060167
C	2.074591	-1.314026	0.060590
O	1.965120	1.036796	-0.120074
H	1.685327	-2.103419	-0.580201
O	-4.042790	-1.232486	-2.673690
H	-4.364122	-1.012678	-3.558623
N	3.450262	-0.951838	-0.406585
H	4.157380	-1.431466	0.159945
H	3.606481	-1.167555	-1.388346
H	3.467132	0.088732	-0.286797
C	2.156710	-1.777083	1.527496
H	1.174363	-2.148720	1.820433
H	2.369279	-0.907844	2.154814
C	3.219978	-2.830797	1.714601
C	3.050551	-4.121419	1.202872
C	4.419111	-2.524928	2.352125
C	4.042837	-5.073547	1.322232
H	2.118206	-4.393791	0.717133
C	5.428631	-3.473366	2.479776
H	4.566119	-1.539516	2.784488
C	5.242641	-4.751648	1.963994
H	3.909763	-6.077285	0.938759
H	6.350393	-3.219355	2.991870
O	6.172202	-5.727732	2.049673
H	6.942744	-5.425339	2.537692

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	1.447659
N1	C8	1.348563
N1	H2	1.005329
C3	C4	1.521899
C3	H5	1.089982
C3	H6	1.088740
C4	O19	1.348859
C4	O7	1.196117
C8	C9	1.535562
C8	O10	1.214164
C9	N11	1.447122
C9	H12	1.094220
C9	H13	1.092569
N11	C15	1.328345
N11	H14	1.018080
C15	C16	1.539598
C15	O17	1.227798
C16	C25	1.540448
C16	N21	1.497299
C16	H18	1.088706
O19	H20	0.966787
N21	H24	1.047578
N21	H22	1.025190
N21	H23	1.017248
C25	C28	1.508595
C25	H27	1.092836
C25	H26	1.090381
C28	C29	1.398670
C28	C30	1.392089
C29	C31	1.380372
C29	H32	1.086000
C30	C33	1.391028
C30	H34	1.086087
C31	C35	1.398216
C31	H36	1.082705
C33	C35	1.390909
C33	H37	1.084623
C35	O38	1.350616
O38	H39	0.960905

Total SCF energy

	Value	Units
Total Energy	-1047.13030774	Eh
Nuclear Repulsion	1598.30881750	Eh
Electronic Energy	-2645.43912525	Eh
One Electron Energy	-4580.75181669	Eh
Two Electron Energy	1935.31269145	Eh
Potential Energy	-2089.09340367	Eh
Kinetic Energy	1041.96309592	Eh
Virial Ratio	2.00495911
Dispersion correction	-0.079661326	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.79006	-6.12456	3.66549
y	-4.69680	3.07046	-1.62634
z	3.34344	-3.44020	-0.09676
μ [Debye]			10.19581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13030774	Eh
Final Single Point Energy	-1047.21506499
Nuclear Repulsion	1598.3088175	Eh
Zero point vibrational energy	0.32308992	Eh
Dispersion correction	-0.079661326	Eh


Total enthalpy	-1046.86823107	Eh
Final Gibbs free energy	-1046.93329119	Eh

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