/YGG YGG-H_tt_002_OptFreq

Title:	/YGG YGG-H_tt_002_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303596
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_tt_002_OptFreq
N	-1.723566	2.064544	2.066019
H	-1.145280	2.827907	1.761167
C	-2.266728	2.085724	3.407310
C	-1.326620	1.531035	4.466365
H	-2.507006	3.114329	3.682576
H	-3.179427	1.495687	3.441291
O	-1.696373	0.896292	5.421902
C	-1.748660	0.924150	1.340018
C	-1.108212	0.984312	-0.048144
O	-2.257539	-0.110411	1.728398
N	-0.149172	-0.103933	-0.197660
H	-0.593066	1.922608	-0.241136
H	-1.899017	0.854991	-0.786563
H	-0.510459	-1.031201	-0.343290
C	1.122390	0.067698	0.163971
C	2.088273	-1.136848	0.058628
O	1.591733	1.145025	0.518139
H	2.293406	-1.317127	-0.998355
O	-0.045422	1.847229	4.239015
H	0.485907	1.481417	4.961380
N	3.344119	-0.596546	0.674370
H	4.192275	-0.881740	0.193171
H	3.203982	0.438708	0.661212
H	3.384971	-0.879133	1.660992
C	1.664009	-2.435388	0.767750
H	2.463821	-3.169380	0.634967
H	0.793343	-2.841359	0.249711
C	1.358134	-2.190798	2.222942
C	0.051317	-1.929869	2.622209
C	2.368727	-2.108951	3.186525
C	-0.238363	-1.516804	3.909510
H	-0.769078	-2.031756	1.924008
C	2.100026	-1.665891	4.473321
H	3.381629	-2.433866	2.951525
C	0.795218	-1.317815	4.822613
H	-1.264398	-1.316498	4.189877
H	2.884243	-1.586223	5.215751
O	0.589520	-0.781393	6.047520
H	-0.328911	-0.485904	6.133414

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	1.447251
N1	C8	1.352112
N1	H2	1.005024
C3	C4	1.520881
C3	H5	1.091574
C3	H6	1.087344
C4	O19	1.339080
C4	O7	1.205266
C8	C9	1.529963
C8	O10	1.216599
C9	N11	1.458215
C9	H13	1.089660
C9	H12	1.087668
N11	C15	1.333081
N11	H14	1.005765
C15	C16	1.547565
C15	O17	1.227335
C16	C25	1.539175
C16	N21	1.499404
C16	H18	1.091693
O19	H20	0.968473
N21	H23	1.044779
N21	H24	1.027106
N21	H22	1.016000
C25	C28	1.506973
C25	H26	1.093652
C25	H27	1.091438
C28	C30	1.398746
C28	C29	1.391139
C29	C31	1.382636
C29	H32	1.082088
C30	C33	1.387208
C30	H34	1.089388
C31	C35	1.393429
C31	H36	1.082347
C33	C35	1.394878
C33	H37	1.082841
C35	O38	1.352944
O38	H39	0.968611

Total SCF energy

	Value	Units
Total Energy	-1047.13232710	Eh
Nuclear Repulsion	1838.63804928	Eh
Electronic Energy	-2885.77037637	Eh
One Electron Energy	-5061.03775265	Eh
Two Electron Energy	2175.26737627	Eh
Potential Energy	-2089.12538319	Eh
Kinetic Energy	1041.99305609	Eh
Virial Ratio	2.00493215
Dispersion correction	-0.088166705	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.70769	-3.61713	3.09057
y	-2.93654	2.93706	0.00052
z	-8.75423	5.19876	-3.55547
μ [Debye]			11.97427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.1323271	Eh
Final Single Point Energy	-1047.22720779
Nuclear Repulsion	1838.63804928	Eh
Zero point vibrational energy	0.32502505	Eh
Dispersion correction	-0.088166705	Eh


Total enthalpy	-1046.87834236	Eh
Final Gibbs free energy	-1046.94030772	Eh

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