/AAA AAA-H_tc_041_OptFreq

Title:	/AAA AAA-H_tc_041_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304205
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C9H18N3O4
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

34
/AAA AAA-H_tc_041_OptFreq
N	-1.977203	-1.051907	1.396785
H	-1.212894	-1.684790	1.113086
C	-2.852637	-0.696785	0.209650
H	-3.261467	-1.631907	-0.169284
C	-3.942745	0.265161	0.639905
C	-1.810701	-0.210579	-0.812113
H	-3.540930	1.143338	1.150679
H	-4.505103	0.596114	-0.233211
H	-4.642117	-0.225069	1.319442
O	-1.225853	-1.033503	-1.481029
N	-1.471114	1.108885	-0.754966
H	-1.981226	1.666436	-0.087668
C	-0.040904	1.406582	-0.752533
H	0.415878	0.800021	-1.529107
C	0.224470	2.886254	-1.007422
C	0.469697	1.029554	0.650492
H	-0.162949	3.165619	-1.986589
H	-0.257442	3.500542	-0.244392
H	1.295431	3.089818	-0.981025
O	-0.263864	1.216758	1.620569
H	-1.502191	-0.200067	1.751479
H	-2.516461	-1.479532	2.147232
N	1.722926	0.544617	0.795996
H	1.945355	0.357208	1.765220
C	2.336913	-0.374657	-0.149093
H	2.344764	0.058256	-1.149222
C	3.775799	-0.676902	0.267484
C	1.515511	-1.665448	-0.202726
H	3.803464	-1.131013	1.260741
H	4.236356	-1.364684	-0.439469
H	4.351686	0.247678	0.288195
O	0.636588	-1.942228	0.584975
O	1.890609	-2.449332	-1.200194
H	1.334285	-3.240634	-1.212276

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	1.517164
N1	H21	1.037823
N1	H2	1.032082
N1	H22	1.018250
C3	C6	1.538189
C3	C5	1.516178
C3	H4	1.088663
C5	H7	1.092493
C5	H9	1.091429
C5	H8	1.090004
C6	N11	1.363661
C6	O10	1.211074
N11	C13	1.460866
N11	H12	1.008149
C13	C16	1.539916
C13	C15	1.524736
C13	H14	1.086109
C15	H18	1.091698
C15	H19	1.090455
C15	H17	1.089452
C16	N23	1.351635
C16	O20	1.230531
N23	C25	1.454386
N23	H24	1.011925
C25	C28	1.530921
C25	C27	1.528163
C25	H26	1.089832
C27	H29	1.092493
C27	H31	1.089460
C27	H30	1.088549
C28	O33	1.322919
C28	O32	1.212265
O33	H34	0.967368

Total SCF energy

	Value	Units
Total Energy	-819.34788815	Eh
Nuclear Repulsion	1282.46996980	Eh
Electronic Energy	-2101.81785795	Eh
One Electron Energy	-3645.93207379	Eh
Two Electron Energy	1544.11421584	Eh
Potential Energy	-1634.61291688	Eh
Kinetic Energy	815.26502873	Eh
Virial Ratio	2.00500801
Dispersion correction	-0.066201504	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.48999	1.15181	-1.33818
y	5.69143	-6.28402	-0.59259
z	2.48969	-1.34323	1.14646
μ [Debye]			4.72545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.34788815	Eh
Final Single Point Energy	-819.41840515
Nuclear Repulsion	1282.4699698	Eh
Zero point vibrational energy	0.29456459	Eh
Dispersion correction	-0.066201504	Eh


Total enthalpy	-819.10412987	Eh
Final Gibbs free energy	-819.16131666	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License