/YGG YGG-H_cc_084_OptFreq

Title:	/YGG YGG-H_cc_084_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304075
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_084_OptFreq
N	-2.871251	0.310786	-0.934716
H	-3.709144	0.809732	-1.189736
C	-1.873546	0.083979	-1.944102
C	-0.749648	1.108676	-2.001092
H	-1.413724	-0.899284	-1.850705
H	-2.356672	0.102309	-2.924098
O	0.397172	0.817844	-2.276831
C	-2.744442	0.084055	0.408802
C	-1.437848	-0.540895	0.906733
O	-3.608804	0.392753	1.195208
N	-0.442770	0.518601	1.021714
H	-1.076433	-1.326431	0.249399
H	-1.641116	-0.982069	1.881468
H	-0.735482	1.351539	1.515828
C	0.857116	0.511867	0.703818
C	1.496683	-0.734235	0.071969
O	1.594710	1.472891	0.886231
H	0.811119	-1.308145	-0.545459
O	-1.151587	2.343275	-1.752839
H	-0.399151	2.947373	-1.828459
N	2.536817	-0.149955	-0.836632
H	3.277658	-0.808754	-1.063676
H	2.074635	0.197128	-1.687379
H	2.904857	0.670409	-0.327704
C	2.162339	-1.616744	1.135369
H	2.887889	-1.010926	1.684811
H	2.708477	-2.418203	0.628787
C	1.141028	-2.198177	2.080702
C	0.827937	-1.549531	3.274836
C	0.453546	-3.362674	1.755882
C	-0.154033	-2.038917	4.117420
H	1.362751	-0.647535	3.554953
C	-0.533921	-3.867575	2.589893
H	0.694801	-3.899371	0.842965
C	-0.842151	-3.203603	3.775949
H	-0.394260	-1.542884	5.049286
H	-1.052921	-4.783499	2.328094
O	-1.788122	-3.637497	4.639430
H	-2.180835	-4.457882	4.330432

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	1.437260
N1	C8	1.368403
N1	H2	1.007992
C3	C4	1.521972
C3	H6	1.092767
C3	H5	1.089479
C4	O19	1.321900
C4	O7	1.214830
C8	C9	1.531563
C8	O10	1.208656
C9	N11	1.458058
C9	H13	1.089064
C9	H12	1.086175
N11	C15	1.338210
N11	H14	1.011738
C15	C16	1.536571
C15	O17	1.225107
C16	C25	1.533864
C16	N21	1.499606
C16	H18	1.086549
O19	H20	0.967891
N21	H24	1.033179
N21	H23	1.028518
N21	H22	1.017060
C25	C28	1.508242
C25	H27	1.094179
C25	H26	1.093309
C28	C29	1.394533
C28	C30	1.390753
C29	C31	1.383370
C29	H32	1.085398
C30	C33	1.387656
C30	H34	1.086124
C31	C35	1.395207
C31	H36	1.082650
C33	C35	1.393769
C33	H37	1.084812
C35	O38	1.352303
O38	H39	0.960591

Total SCF energy

	Value	Units
Total Energy	-1047.13104391	Eh
Nuclear Repulsion	1815.64209699	Eh
Electronic Energy	-2862.77314090	Eh
One Electron Energy	-5014.18619513	Eh
Two Electron Energy	2151.41305423	Eh
Potential Energy	-2090.02817198	Eh
Kinetic Energy	1042.89712807	Eh
Virial Ratio	2.00405976
Dispersion correction	-0.088052759	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.24231	-4.86715	2.37516
y	-5.72546	5.15784	-0.56762
z	-4.06867	0.96888	-3.09979
μ [Debye]			10.03038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13104391	Eh
Final Single Point Energy	-1047.21909431
Nuclear Repulsion	1815.64209699	Eh
Zero point vibrational energy	0.32467395	Eh
Dispersion correction	-0.088052759	Eh


Total enthalpy	-1046.87328293	Eh
Final Gibbs free energy	-1046.94063669	Eh

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