/YGG YGG-H_tt_033_OptFreq

Title:	/YGG YGG-H_tt_033_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303565
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_033_OptFreq
N	0.434697	2.255127	2.221715
H	1.111395	2.548186	1.536309
C	0.822513	2.225725	3.607605
C	1.656381	1.000268	3.949802
H	1.413274	3.110595	3.852262
H	-0.063179	2.229493	4.240136
O	2.270908	0.335452	3.143026
C	-0.577736	1.452257	1.804376
C	-0.690279	1.261979	0.290552
O	-1.298720	0.833463	2.563356
N	0.019781	0.018252	-0.012344
H	-1.737193	1.146326	0.022674
H	-0.247344	2.073566	-0.282740
H	-0.478238	-0.840813	0.139706
C	1.357319	0.007854	0.002451
C	2.095808	-1.343942	0.051484
O	2.048871	1.017117	-0.029903
H	2.461102	-1.524896	-0.961938
O	1.652827	0.761551	5.253070
H	2.164726	-0.037047	5.441635
N	3.297380	-1.010675	0.887465
H	4.030684	-1.711783	0.825274
H	3.625037	-0.091121	0.565441
H	3.010474	-0.884337	1.872477
C	1.385893	-2.599895	0.582331
H	1.951232	-3.466964	0.232416
H	0.412169	-2.679992	0.094735
C	1.268775	-2.654347	2.087710
C	2.275829	-3.267339	2.830036
C	0.209985	-2.063314	2.776569
C	2.262884	-3.251429	4.217579
H	3.084489	-3.786377	2.322360
C	0.177507	-2.042733	4.158737
H	-0.609985	-1.593271	2.248809
C	1.218343	-2.617882	4.883543
H	3.058150	-3.733026	4.776691
H	-0.641582	-1.570753	4.686416
O	1.174953	-2.500485	6.237970
H	1.835522	-3.065381	6.647953

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	1.439429
N1	C8	1.357863
N1	H2	1.006770
C3	C4	1.521243
C3	H5	1.091719
C3	H6	1.088375
C4	O19	1.324955
C4	O7	1.212646
C8	C9	1.529881
C8	O10	1.216049
C9	N11	1.463827
C9	H13	1.087901
C9	H12	1.086813
N11	C15	1.337660
N11	H14	1.004557
C15	C16	1.541143
C15	O17	1.223888
C16	C25	1.537269
C16	N21	1.501235
C16	H18	1.092341
O19	H20	0.967138
N21	H24	1.033695
N21	H23	1.027929
N21	H22	1.016442
C25	C28	1.510910
C25	H26	1.092638
C25	H27	1.091927
C28	C30	1.394591
C28	C29	1.393185
C29	C31	1.387695
C29	H32	1.086769
C30	C33	1.382703
C30	H34	1.082507
C31	C35	1.391386
C31	H36	1.084892
C33	C35	1.392652
C33	H37	1.082644
C35	O38	1.360198
O38	H39	0.961012

Total SCF energy

	Value	Units
Total Energy	-1047.13607328	Eh
Nuclear Repulsion	1896.22747311	Eh
Electronic Energy	-2943.36354639	Eh
One Electron Energy	-5176.03496885	Eh
Two Electron Energy	2232.67142246	Eh
Potential Energy	-2089.15779281	Eh
Kinetic Energy	1042.02171953	Eh
Virial Ratio	2.00490811
Dispersion correction	-0.090354550	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.93406	-1.36626	2.56780
y	-4.06667	3.03146	-1.03521
z	-5.76838	4.02422	-1.74416
μ [Debye]			8.31728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13607328	Eh
Final Single Point Energy	-1047.23419428
Nuclear Repulsion	1896.22747311	Eh
Zero point vibrational energy	0.32513167	Eh
Dispersion correction	-0.090354550	Eh


Total enthalpy	-1046.8852088	Eh
Final Gibbs free energy	-1046.94718998	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License