/YGG YGG-H_tc_016_OptFreq

Title:	/YGG YGG-H_tc_016_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303889
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_016_OptFreq
N	-2.837023	1.265627	-1.634241
H	-3.189924	1.223058	-2.577895
C	-3.747764	0.903963	-0.575933
C	-3.533118	-0.512199	-0.058120
H	-3.687943	1.586405	0.275588
H	-4.770107	0.983188	-0.945629
O	-2.627006	-1.230636	-0.410563
C	-1.478142	1.165409	-1.576086
C	-0.818880	1.150709	-0.193147
O	-0.781221	1.124494	-2.565867
N	0.003681	-0.040677	-0.092147
H	-1.521042	1.179806	0.638209
H	-0.168041	2.021346	-0.132442
H	-0.479375	-0.923327	-0.187213
C	1.317342	-0.006975	0.032727
C	2.060711	-1.362502	0.047435
O	2.013060	1.003422	0.155934
H	1.733508	-1.999990	-0.772595
O	-4.440334	-0.842110	0.851960
H	-4.241944	-1.730010	1.208962
N	3.483328	-0.942168	-0.193334
H	4.144402	-1.397405	0.431431
H	3.782205	-1.082135	-1.155968
H	3.413440	0.101748	-0.001324
C	1.949421	-2.098608	1.392676
H	2.308073	-1.438197	2.187256
H	2.606685	-2.972988	1.359865
C	0.527396	-2.521325	1.667083
C	-0.273402	-1.799187	2.548160
C	-0.034366	-3.590480	0.974454
C	-1.616651	-2.100406	2.698992
H	0.151224	-0.976145	3.112857
C	-1.378257	-3.901494	1.111464
H	0.575951	-4.186368	0.302918
C	-2.170337	-3.131391	1.951465
H	-2.246789	-1.534280	3.373807
H	-1.811769	-4.715135	0.540619
O	-3.527974	-3.306707	2.040346
H	-3.788221	-4.126814	1.610940

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	1.442313
N1	C8	1.363812
N1	H2	1.008382
C3	C4	1.523062
C3	H5	1.092883
C3	H6	1.090017
C4	O19	1.326698
C4	O7	1.208887
C8	C9	1.532111
C8	O10	1.211214
C9	N11	1.451278
C9	H13	1.088708
C9	H12	1.088591
N11	C15	1.320013
N11	H14	1.010669
C15	C16	1.546049
C15	O17	1.232926
C16	C25	1.537501
C16	N21	1.502827
C16	H18	1.088991
O19	H20	0.977331
N21	H24	1.063726
N21	H23	1.017636
N21	H22	1.017148
C25	C28	1.508689
C25	H27	1.094355
C25	H26	1.093678
C28	C29	1.392500
C28	C30	1.392266
C29	C31	1.384847
C29	H32	1.084706
C30	C33	1.386198
C30	H34	1.085601
C31	C35	1.388631
C31	H36	1.083027
C33	C35	1.387822
C33	H37	1.084347
C35	O38	1.371792
O38	H39	0.961610

Total SCF energy

	Value	Units
Total Energy	-1047.13311315	Eh
Nuclear Repulsion	1820.71842296	Eh
Electronic Energy	-2867.85153611	Eh
One Electron Energy	-5025.88023444	Eh
Two Electron Energy	2158.02869833	Eh
Potential Energy	-2089.12209421	Eh
Kinetic Energy	1041.98898106	Eh
Virial Ratio	2.00493684
Dispersion correction	-0.087044161	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.92595	-4.95744	2.96851
y	-2.63671	1.09990	-1.53681
z	2.72968	-2.45398	0.27570
μ [Debye]			8.52538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13311315	Eh
Final Single Point Energy	-1047.22603764
Nuclear Repulsion	1820.71842296	Eh
Zero point vibrational energy	0.3246495	Eh
Dispersion correction	-0.087044161	Eh


Total enthalpy	-1046.8795342	Eh
Final Gibbs free energy	-1046.94221696	Eh

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