DEGDN_NO3_C01_OptFreq

Title:	DEGDN_NO3_C01_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313948
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_C01_OptFreq
O	-0.002695	-0.024009	0.038509
C	1.451363	0.087197	0.012289
C	1.918885	1.528477	0.000736
N	-0.590409	0.195080	1.248930
O	1.460940	2.259537	-1.124383
O	-1.790739	0.151297	1.214939
O	0.110706	0.391488	2.210703
C	2.102491	1.925328	-2.343495
C	3.485065	2.529670	-2.468711
O	3.401217	3.980468	-2.571227
N	3.506470	4.676787	-1.392317
O	3.265335	5.846740	-1.519573
O	3.842468	4.095800	-0.396978
H	1.871034	-0.444459	0.864261
H	1.724255	-0.440999	-0.900619
H	1.546738	2.064259	0.874141
H	3.010132	1.503510	0.049602
H	2.199302	0.844430	-2.481144
H	1.462726	2.325542	-3.133423
H	4.150537	2.243029	-1.661733
H	3.938498	2.233903	-3.414572
O	5.089735	-1.543670	-2.796303
O	4.296311	-0.207196	-1.293749
O	2.952272	-1.295900	-2.593423
N	4.123262	-1.023973	-2.232725

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	1.458540
O1	N4	1.363278
C2	C3	1.515255
C2	H15	1.089432
C2	H14	1.088411
C3	O5	1.417764
C3	H17	1.092626
C3	H16	1.090134
N4	O7	1.206294
N4	O6	1.201609
O5	C8	1.417574
C8	C9	1.514074
C8	H18	1.093920
C8	H19	1.092454
C9	O10	1.456830
C9	H21	1.089831
C9	H20	1.084541
O10	N11	1.373232
N11	O12	1.201304
N11	O13	1.200475
O22	N25	1.233603
O23	N25	1.256482
O24	N25	1.255096

Total SCF energy

	Value	Units
Total Energy	-1074.06493653	Eh
Nuclear Repulsion	1328.50821952	Eh
Electronic Energy	-2402.57315605	Eh
One Electron Energy	-4130.02095712	Eh
Two Electron Energy	1727.44780107	Eh
Potential Energy	-2144.40896038	Eh
Kinetic Energy	1070.34402385	Eh
Virial Ratio	2.00347637
Dispersion correction	-0.039779186	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.56696	-2.57989	-1.01293
y	-0.65513	2.47108	1.81595
z	-2.14720	2.81459	0.66739
μ [Debye]			5.55086

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1671.90848	-1772.36961	.57269
yy	-0.70821	-0.41288	2201.24430
zz	-2308.57476	-0.69765	-0.68552
xy	0.20820	1092.36322	-1177.70342
xz	0.43	-0.16	0.88
yz	365.66331	-358.12388	0


1/3 trace	733.71049
Anisotropy	3001.113857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.06493653	Eh
Final Single Point Energy	-1074.10544924
Nuclear Repulsion	1328.50821952	Eh
Zero point vibrational energy	0.17090331	Eh
Dispersion correction	-0.039779186	Eh


Total enthalpy	-1073.91689244	Eh
Final Gibbs free energy	-1073.97781015	Eh

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