DEGDN_NO3_C06_OptFreq

Title:	DEGDN_NO3_C06_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313943
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C4H8N3O10
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

25
DEGDN_NO3_C06_OptFreq
O	-0.026253	-0.009451	-0.062651
C	1.423107	-0.004361	0.040062
C	1.944183	1.426870	0.128546
N	-0.702007	0.145195	1.117198
O	3.323591	1.439897	0.444462
O	-1.894178	0.188965	0.980926
O	-0.074751	0.209347	2.144528
C	4.190433	1.119503	-0.635906
C	4.390542	2.276248	-1.592113
O	4.952986	3.455565	-0.943766
N	6.297117	3.414672	-0.707949
O	6.710932	4.383739	-0.131251
O	6.925130	2.460535	-1.091919
H	1.730903	-0.587357	0.906163
H	1.734323	-0.484435	-0.888709
H	1.734453	1.932376	-0.817223
H	1.447067	1.957494	0.942377
H	5.140528	0.838419	-0.180328
H	3.819539	0.276541	-1.226953
H	5.019704	1.983428	-2.430419
H	3.445046	2.643824	-1.979475
O	2.133961	0.940166	-3.090934
O	2.542540	-0.370682	-4.759932
O	2.778184	-1.094865	-2.737255
N	2.483581	-0.178199	-3.543867

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	1.453004
O1	N4	1.368431
C2	C3	1.525704
C2	H15	1.090845
C2	H14	1.088464
C3	O5	1.415182
C3	H16	1.092704
C3	H17	1.091333
N4	O7	1.205393
N4	O6	1.200732
O5	C8	1.421711
C8	C9	1.514079
C8	H19	1.094296
C8	H18	1.090523
C9	O10	1.458590
C9	H20	1.088276
C9	H21	1.085875
O10	N11	1.365273
N11	O13	1.205077
N11	O12	1.201214
O22	N25	1.256234
O23	N25	1.232615
O24	N25	1.256061

Total SCF energy

	Value	Units
Total Energy	-1074.06324709	Eh
Nuclear Repulsion	1299.37674207	Eh
Electronic Energy	-2373.43998916	Eh
One Electron Energy	-4071.38672165	Eh
Two Electron Energy	1697.94673249	Eh
Potential Energy	-2144.39776288	Eh
Kinetic Energy	1070.33451579	Eh
Virial Ratio	2.00348371
Dispersion correction	-0.038916853	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.67226	-1.22302	0.44924
y	-0.67838	1.72109	1.04272
z	1.12824	1.08902	2.21725
μ [Debye]			6.33172

Quadrupole moment

	NUC	ELEC	TOTAL
xx	2999.55652	-3102.40778	-0.46086
yy	-0.54241	-0.70242	1096.69328
zz	-1185.00074	-0.79763	-0.09385
xy	0.59580	1483.15905	-1588.78091
xz	-0.38	0.83	-0.38
yz	1351.37675	-1362.98761	9


1/3 trace	365.379523
Anisotropy	2962.47573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.06324709	Eh
Final Single Point Energy	-1074.10237472
Nuclear Repulsion	1299.37674207	Eh
Zero point vibrational energy	0.1709401	Eh
Dispersion correction	-0.038916853	Eh


Total enthalpy	-1073.91248289	Eh
Final Gibbs free energy	-1073.97731962	Eh

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