DEGDN_NO3_C02_OptFreq

Title:	DEGDN_NO3_C02_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313947
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_C02_OptFreq
O	0.134192	-0.170473	-0.155390
C	1.568744	0.070007	-0.061379
C	1.907993	1.548088	-0.058669
N	-0.411869	-0.019978	-1.396728
O	1.327857	2.268322	1.011298
O	-1.601212	-0.181688	-1.421184
O	0.315619	0.237226	-2.324246
C	1.907329	1.999445	2.282247
C	0.962223	1.229247	3.177758
O	-0.244553	1.987979	3.495664
N	-0.105833	2.927154	4.475293
O	-1.109127	3.555122	4.681822
O	0.958421	3.035743	5.030990
H	1.837215	-0.405685	0.881702
H	2.077718	-0.442579	-0.875554
H	3.001313	1.611481	-0.027826
H	1.551266	2.026155	-0.971832
H	2.818857	1.404233	2.182267
H	2.159015	2.958390	2.742051
H	0.557280	0.358375	2.670973
H	1.451909	0.913643	4.095345
O	4.275521	-0.230638	1.414217
O	2.786661	-1.108718	2.716341
O	4.818917	-1.844443	2.745608
N	3.972422	-1.070346	2.296533

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	1.457604
O1	N4	1.364460
C2	C3	1.516516
C2	H14	1.089845
C2	H15	1.088430
C3	O5	1.414257
C3	H16	1.095591
C3	H17	1.090719
N4	O7	1.206517
N4	O6	1.200535
O5	C8	1.422461
C8	C9	1.512736
C8	H18	1.093232
C8	H19	1.092859
C9	O10	1.460495
C9	H21	1.086906
C9	H20	1.085923
O10	N11	1.364172
N11	O13	1.205499
N11	O12	1.201498
O22	N25	1.255173
O23	N25	1.258467
O24	N25	1.231848

Total SCF energy

	Value	Units
Total Energy	-1074.06296065	Eh
Nuclear Repulsion	1328.55092302	Eh
Electronic Energy	-2402.61388366	Eh
One Electron Energy	-4130.02773128	Eh
Two Electron Energy	1727.41384762	Eh
Potential Energy	-2144.40263811	Eh
Kinetic Energy	1070.33967746	Eh
Virial Ratio	2.00347860
Dispersion correction	-0.039294625	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	4.98061	-6.58668	-1.60607
y	1.68981	-0.20493	1.48488
z	-2.31823	1.49856	-0.81967
μ [Debye]			5.93725

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1561.89906	-1670.68319	-0.83594
yy	.52142	-0.17125	1171.42756
zz	-1264.26437	-0.08223	-0.42751
xy	-0.90026	2296.03813	-2389.47779
xz	-0.54	-0.73	0.40
yz	-702.58581	721.51513	2


1/3 trace	390.054703
Anisotropy	4301.458811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.06296065	Eh
Final Single Point Energy	-1074.10473412
Nuclear Repulsion	1328.55092302	Eh
Zero point vibrational energy	0.17088006	Eh
Dispersion correction	-0.039294625	Eh


Total enthalpy	-1073.91333325	Eh
Final Gibbs free energy	-1073.97694505	Eh

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