DEGDN_NO3_C04_OptFreq

Title:	DEGDN_NO3_C04_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313945
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_C04_OptFreq
O	0.039965	-0.145917	0.344591
C	1.452181	0.073913	0.055842
C	1.800758	1.547960	-0.002170
N	-0.329155	0.009957	1.648601
O	1.073128	2.272480	-0.977597
O	-1.507852	-0.127332	1.833321
O	0.521398	0.249410	2.469957
C	1.624851	2.293956	-2.281702
C	1.037786	1.181874	-3.146903
O	1.339694	1.422963	-4.547734
N	0.525396	2.323089	-5.180949
O	0.849566	2.541370	-6.316374
O	-0.408217	2.788686	-4.577990
H	2.058572	-0.433913	0.804011
H	1.589503	-0.427770	-0.899852
H	1.576332	2.022685	0.954757
H	2.876426	1.607536	-0.188087
H	1.361693	3.264131	-2.710560
H	2.712171	2.188716	-2.250730
H	1.521557	0.222236	-2.960564
H	-0.039393	1.111854	-3.008602
O	2.682132	-1.557833	-2.521036
O	3.929730	0.018491	-1.721705
O	4.820246	-1.838111	-2.378624
N	3.823646	-1.134008	-2.210807

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	1.458100
O1	N4	1.364180
C2	C3	1.515812
C2	H14	1.088740
C2	H15	1.088069
C3	O5	1.416274
C3	H17	1.093241
C3	H16	1.091531
N4	O7	1.206401
N4	O6	1.200956
O5	C8	1.416174
C8	C9	1.526416
C8	H18	1.092891
C8	H19	1.092840
C9	O10	1.453134
C9	H20	1.090716
C9	H21	1.088276
O10	N11	1.369040
N11	O13	1.204979
N11	O12	1.200801
O22	N25	1.256552
O23	N25	1.256475
O24	N25	1.231720

Total SCF energy

	Value	Units
Total Energy	-1074.06130169	Eh
Nuclear Repulsion	1328.96170287	Eh
Electronic Energy	-2403.02300456	Eh
One Electron Energy	-4130.71002780	Eh
Two Electron Energy	1727.68702324	Eh
Potential Energy	-2144.39882593	Eh
Kinetic Energy	1070.33752423	Eh
Virial Ratio	2.00347907
Dispersion correction	-0.038957609	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	2.49683	-4.18099	-1.68417
y	3.77614	-1.97071	1.80544
z	3.43107	-2.58460	0.84646
μ [Debye]			6.63430

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1256.85558	-1359.60427	-0.80114
yy	.43520	.41082	992.10884
zz	-1082.26805	0.17336	-0.48825
xy	0.85531	2941.19842	-3042.45961
xz	-0.57	-0.75	-0.31
yz	-519.49978	535.12083	2


1/3 trace	330.27315
Anisotropy	5362.392505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.06130169	Eh
Final Single Point Energy	-1074.10165056
Nuclear Repulsion	1328.96170287	Eh
Zero point vibrational energy	0.17089878	Eh
Dispersion correction	-0.038957609	Eh


Total enthalpy	-1073.91211736	Eh
Final Gibbs free energy	-1073.97477804	Eh

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