/YGG YGG-H_cc_098_OptFreq

Title:	/YGG YGG-H_cc_098_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304061
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_cc_098_OptFreq
N	-1.755581	-1.061507	-2.788905
H	-1.566363	-1.120548	-3.778337
C	-3.079389	-0.635117	-2.392532
C	-3.115593	0.812413	-1.917440
H	-3.751153	-0.749980	-3.241408
H	-3.488239	-1.260646	-1.595078
O	-2.151381	1.427834	-1.542723
C	-0.651563	-1.106487	-2.024079
C	-0.777717	-0.987654	-0.502413
O	0.459596	-1.273610	-2.523770
N	0.085736	0.066067	-0.005994
H	-0.503693	-1.953214	-0.075858
H	-1.788484	-0.773382	-0.171596
H	-0.307565	0.995790	-0.084221
C	1.436080	0.059137	-0.107150
C	2.183708	-1.279227	-0.149119
O	2.112976	1.068565	-0.153231
H	1.540349	-2.146525	-0.259849
O	-4.359132	1.286859	-1.932151
H	-4.352853	2.192145	-1.590436
N	2.978932	-1.194421	-1.415071
H	3.426707	-0.273864	-1.444403
H	3.691325	-1.927638	-1.437621
H	2.307402	-1.275598	-2.193541
C	3.126168	-1.445929	1.046229
H	2.507897	-1.595462	1.933950
H	3.678475	-0.515734	1.189595
C	4.068324	-2.605985	0.831553
C	3.613204	-3.925410	0.910749
C	5.401390	-2.389403	0.494454
C	4.456125	-4.991689	0.662046
H	2.583523	-4.124994	1.191923
C	6.262546	-3.451272	0.240780
H	5.789211	-1.375969	0.452094
C	5.790568	-4.757257	0.324234
H	4.107996	-6.014168	0.736903
H	7.301498	-3.261108	-0.006789
O	6.568356	-5.840936	0.095351
H	7.473351	-5.575584	-0.087267

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	1.446163
N1	C8	1.343815
N1	H2	1.009091
C3	C4	1.523931
C3	H6	1.092876
C3	H5	1.088600
C4	O19	1.331054
C4	O7	1.203686
C8	C9	1.531504
C8	O10	1.229754
C9	N11	1.449935
C9	H12	1.090571
C9	H13	1.084897
N11	C15	1.354145
N11	H14	1.012517
C15	C16	1.533599
C15	O17	1.216247
C16	C25	1.531299
C16	N21	1.497400
C16	H18	1.085531
O19	H20	0.967652
N21	H24	1.031289
N21	H22	1.024104
N21	H23	1.022555
C25	C28	1.509793
C25	H26	1.092093
C25	H27	1.091265
C28	C29	1.397959
C28	C30	1.391980
C29	C31	1.381781
C29	H32	1.085880
C30	C33	1.390506
C30	H34	1.085932
C31	C35	1.396357
C31	H36	1.082710
C33	C35	1.391159
C33	H37	1.084838
C35	O38	1.353404
O38	H39	0.960613

Total SCF energy

	Value	Units
Total Energy	-1047.14367346	Eh
Nuclear Repulsion	1675.65952527	Eh
Electronic Energy	-2722.80319873	Eh
One Electron Energy	-4735.66646075	Eh
Two Electron Energy	2012.86326202	Eh
Potential Energy	-2089.14094014	Eh
Kinetic Energy	1041.99726668	Eh
Virial Ratio	2.00493898
Dispersion correction	-0.083200545	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.04648	-3.15379	-1.10732
y	-3.95071	3.72534	-0.22536
z	1.38470	-2.41794	-1.03324
μ [Debye]			3.89195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.14367346	Eh
Final Single Point Energy	-1047.23179517
Nuclear Repulsion	1675.65952527	Eh
Zero point vibrational energy	0.32531157	Eh
Dispersion correction	-0.083200545	Eh


Total enthalpy	-1046.88366217	Eh
Final Gibbs free energy	-1046.94758296	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License