DEGDN_NO3_C00_OptFreq

Title:	DEGDN_NO3_C00_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313949
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_C00_OptFreq
O	-0.098374	0.030259	0.037605
C	1.355562	0.024168	-0.044491
C	1.958576	1.413961	0.009956
N	-0.618162	0.225817	1.284495
O	1.466490	2.280080	-0.997373
O	-1.817782	0.280693	1.299994
O	0.135704	0.308432	2.221734
C	1.963974	2.035409	-2.301638
C	3.387653	2.515024	-2.500506
O	3.553772	3.936019	-2.227261
N	3.114558	4.779991	-3.205984
O	3.218541	5.941582	-2.918846
O	2.692628	4.309485	-4.232679
H	1.763847	-0.600810	0.748072
H	1.547435	-0.454343	-1.002883
H	1.724696	1.898381	0.958234
H	3.040533	1.265917	-0.057895
H	1.977049	0.970385	-2.551424
H	1.284968	2.551590	-2.980695
H	4.066061	2.044747	-1.791731
H	3.727967	2.294632	-3.510901
O	4.694033	-0.050404	-1.099547
O	5.187382	-1.904229	-2.091646
O	3.260396	-0.987976	-2.426223
N	4.388951	-0.990358	-1.874735

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	1.456265
O1	N4	1.364975
C2	C3	1.515953
C2	H14	1.088784
C2	H15	1.088257
C3	O5	1.416694
C3	H17	1.094144
C3	H16	1.090226
N4	O7	1.205635
N4	O6	1.200974
O5	C8	1.417202
C8	C9	1.515401
C8	H18	1.094002
C8	H19	1.090234
C9	O10	1.456532
C9	H21	1.088708
C9	H20	1.088007
O10	N11	1.364953
N11	O13	1.205613
N11	O12	1.201064
O22	N25	1.255988
O23	N25	1.232762
O24	N25	1.256098

Total SCF energy

	Value	Units
Total Energy	-1074.06581772	Eh
Nuclear Repulsion	1308.33337522	Eh
Electronic Energy	-2382.39919294	Eh
One Electron Energy	-4089.33362284	Eh
Two Electron Energy	1706.93442991	Eh
Potential Energy	-2144.40601279	Eh
Kinetic Energy	1070.34019508	Eh
Virial Ratio	2.00348078
Dispersion correction	-0.038782675	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.18776	-2.65517	-1.46741
y	-1.24585	2.89443	1.64859
z	-0.24145	0.69136	0.44991
μ [Debye]			5.72528

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1718.85459	-1821.45811	-0.65084
yy	.73582	.18702	2271.27893
zz	-2380.09979	0.56321	0.63313
xy	-0.53098	1462.00852	-1548.86943
xz	0.50	0.24	0.82
yz	168.82329	-157.34220	9


1/3 trace	757.087073
Anisotropy	3515.107963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.06581772	Eh
Final Single Point Energy	-1074.10497195
Nuclear Repulsion	1308.33337522	Eh
Zero point vibrational energy	0.17063114	Eh
Dispersion correction	-0.038782675	Eh


Total enthalpy	-1073.91708558	Eh
Final Gibbs free energy	-1073.97821679	Eh

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