NG_NO3_C10_OptFreq

Title:	NG_NO3_C10_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313871
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C3H5N4O12
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

24
NG_NO3_C10_OptFreq
O	2.127653	-0.654243	-1.222127
O	-0.522014	-1.277567	0.477354
O	1.743157	2.060491	-1.191889
O	2.853878	-2.408949	-2.220922
O	2.113255	-2.621941	-0.202307
O	-0.528422	-1.944428	-1.638757
O	3.808061	1.781589	-1.979880
O	-1.325149	-3.192818	-0.066270
O	2.233309	2.588346	-3.215997
N	2.378997	-2.005988	-1.199799
N	-0.805998	-2.203979	-0.494982
N	2.682113	2.131950	-2.203553
C	1.590487	-0.064005	-0.004212
C	0.071985	-0.039211	0.027532
C	2.139793	1.353798	0.010797
H	1.969392	-0.582945	0.872082
H	-0.349305	0.250461	-0.932476
H	-0.215149	0.667163	0.809631
H	3.220833	1.358977	0.100994
H	1.672375	1.901107	0.828020
O	0.139982	2.205033	2.331877
O	0.608937	1.877031	4.416790
O	1.523924	0.641268	2.898743
N	0.756531	1.575409	3.233779

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	C13	1.456106
O1	N10	1.375095
O2	C14	1.445234
O2	N11	1.372707
O3	C15	1.450237
O3	N12	1.382103
O4	N10	1.196069
O5	N10	1.202085
O6	N11	1.205254
O7	N12	1.200226
O8	N11	1.196292
O9	N12	1.197817
C13	C15	1.520568
C13	C14	1.519036
C13	H16	1.086627
C14	H18	1.092286
C14	H17	1.087663
C15	H20	1.088981
C15	H19	1.084809
O21	N24	1.260947
O22	N24	1.229746
O23	N24	1.254496

Total SCF energy

	Value	Units
Total Energy	-1239.30414479	Eh
Nuclear Repulsion	1638.13182163	Eh
Electronic Energy	-2877.43596642	Eh
One Electron Energy	-4975.15943743	Eh
Two Electron Energy	2097.72347102	Eh
Potential Energy	-2474.47640373	Eh
Kinetic Energy	1235.17225895	Eh
Virial Ratio	2.00334519
Dispersion correction	-0.041161771	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.08820	0.49032	0.57852
y	3.41554	-4.13613	-0.72059
z	2.10555	-4.80399	-2.69843
μ [Debye]			7.24991

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1034.07447	-1121.70502	-0.19318
yy	.37000	.90872	1934.62561
zz	-2039.37577	0.25834	0.91267
xy	-0.31669	2098.48914	-2226.55232
xz	0.94	-0.17	0.27
yz	485.46375	-485.56344	6


1/3 trace	645.115033
Anisotropy	4314.406016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1239.30414479	Eh
Final Single Point Energy	-1239.34557203
Nuclear Repulsion	1638.13182163	Eh
Zero point vibrational energy	0.14419168	Eh
Dispersion correction	-0.041161771	Eh


Total enthalpy	-1239.18146288	Eh
Final Gibbs free energy	-1239.24832407	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License