DEGDN_NO3_C07_OptFreq

Title:	DEGDN_NO3_C07_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313942
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C4H8N3O10
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

25
DEGDN_NO3_C07_OptFreq
O	-0.034453	0.054177	-0.005198
C	1.421356	0.048886	-0.000783
C	1.956824	1.465062	-0.002832
N	-0.633861	-0.010990	-1.240129
O	1.631553	2.156767	-1.197887
O	-1.822957	0.156071	-1.187997
O	0.037747	-0.246222	-2.205713
C	2.511683	1.861207	-2.270852
C	3.785625	2.675556	-2.202404
O	3.497284	4.090738	-2.388020
N	3.292620	4.820226	-1.241698
O	2.908953	5.937265	-1.465033
O	3.529750	4.319131	-0.178020
H	1.669611	-0.446495	0.938023
H	1.808977	-0.546403	-0.821866
H	1.504868	2.035302	0.811489
H	3.038419	1.405891	0.151919
H	2.800044	0.805942	-2.282497
H	1.966337	2.098615	-3.186740
H	4.338969	2.509692	-1.283240
H	4.431515	2.436411	-3.047370
O	5.118687	0.491697	-0.301465
O	5.967412	-1.468120	-0.624471
O	4.047234	-0.975185	-1.481800
N	5.053209	-0.657974	-0.801098

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	C2	1.455825
O1	N4	1.374260
C2	C3	1.514029
C2	H14	1.090133
C2	H15	1.085724
C3	O5	1.418596
C3	H17	1.094211
C3	H16	1.092042
N4	O6	1.201905
N4	O7	1.199476
O5	C8	1.418886
C8	C9	1.513532
C8	H18	1.094016
C8	H19	1.092069
C9	O10	1.456137
C9	H21	1.090106
C9	H20	1.085616
O10	N11	1.374079
N11	O12	1.202021
N11	O13	1.199474
O22	N25	1.255255
O23	N25	1.234221
O24	N25	1.255374

Total SCF energy

	Value	Units
Total Energy	-1074.06323780	Eh
Nuclear Repulsion	1343.62585100	Eh
Electronic Energy	-2417.68908880	Eh
One Electron Energy	-4160.59514464	Eh
Two Electron Energy	1742.90605583	Eh
Potential Energy	-2144.40821753	Eh
Kinetic Energy	1070.34497973	Eh
Virial Ratio	2.00347389
Dispersion correction	-0.039791129	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.49916	-3.28281	-1.78365
y	-1.19701	2.66981	1.47280
z	0.10922	-0.34112	-0.23190
μ [Debye]			5.90897

Quadrupole moment

	NUC	ELEC	TOTAL
xx	2109.73066	-2219.73582	-0.76325
yy	.63920	-0.09419	2212.12781
zz	-2318.44078	0.60894	0.76040
xy	0.22580	352.26478	-426.25991
xz	-0.21	-0.11	0.96
yz	239.73045	-226.56231	5


1/3 trace	737.374987
Anisotropy	2332.099438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.0632378	Eh
Final Single Point Energy	-1074.10301806
Nuclear Repulsion	1343.625851	Eh
Zero point vibrational energy	0.1704197	Eh
Dispersion correction	-0.039791129	Eh


Total enthalpy	-1073.91565392	Eh
Final Gibbs free energy	-1073.97658243	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License