ETN_NO3_C011_OptFreq

Title:	ETN_NO3_C011_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313907
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C4H6N5O15
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

30
ETN_NO3_C011_OptFreq
O	1.979076	-0.747491	-0.988273
N	2.059637	-2.105042	-0.726378
O	1.472069	-2.533620	0.227753
O	2.703175	-2.695791	-1.541228
O	1.670045	2.105095	-1.105027
N	2.536453	3.065705	-1.593102
O	2.083549	3.672242	-2.516594
O	3.609253	3.180117	-1.066204
C	2.048649	2.134691	1.343918
C	2.143919	1.358132	0.042460
O	0.701797	2.531072	1.688576
N	0.316995	3.796189	1.279755
O	-0.772018	4.095982	1.667698
O	1.084610	4.445191	0.620871
C	1.378533	0.042120	0.064112
C	-0.133202	0.068269	-0.098349
O	-0.539538	0.339377	-1.456255
N	-1.084796	1.588153	-1.706905
O	-1.313859	1.761485	-2.865940
O	-1.289361	2.325075	-0.782165
H	2.333060	1.453388	2.148449
H	2.693661	3.007365	1.323440
H	-0.522302	-0.928198	0.102307
H	-0.584553	0.780395	0.586011
H	3.192995	1.101122	-0.085643
H	1.606945	-0.406975	1.034195
N	3.560748	-0.884617	2.647377
O	2.427007	-0.491608	3.035134
O	3.926409	-0.600409	1.478914
O	4.289344	-1.527198	3.397191

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	C15	1.446254
O1	N2	1.384927
N2	O3	1.199700
N2	O4	1.194615
O5	C10	1.448874
O5	N6	1.382625
N6	O8	1.200671
N6	O7	1.194088
C9	C10	1.518523
C9	O11	1.445655
C9	H21	1.091940
C9	H22	1.085366
C10	C15	1.522554
C10	H25	1.087670
O11	N12	1.384098
N12	O14	1.201900
N12	O13	1.194288
C15	C16	1.520664
C15	H26	1.093124
C16	O17	1.443093
C16	H23	1.088397
C16	H24	1.085905
O17	N18	1.385487
N18	O20	1.200019
N18	O19	1.194100
N27	O28	1.261023
N27	O29	1.256896
N27	O30	1.227185

Total SCF energy

	Value	Units
Total Energy	-1558.48553664	Eh
Nuclear Repulsion	2489.53405210	Eh
Electronic Energy	-4048.01958874	Eh
One Electron Energy	-7113.08315931	Eh
Two Electron Energy	3065.06357057	Eh
Potential Energy	-3111.77176494	Eh
Kinetic Energy	1553.28622830	Eh
Virial Ratio	2.00334730
Dispersion correction	-0.057605936	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01076	-2.01575	-2.02652
y	-1.14929	2.62183	1.47253
z	4.51953	-6.02575	-1.50622
μ [Debye]			7.42963

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1800.84146	-1924.12352	.51300
yy	-0.64639	.56482	3031.09439
zz	-3164.63531	-0.32354	0.46386
xy	0.82471	1915.84621	-2049.29570
xz	0.79	0.60	-0.02
yz	-851.45347	872.40198	5


1/3 trace	1010.690417
Anisotropy	4667.278231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1558.48553664	Eh
Final Single Point Energy	-1558.54314244
Nuclear Repulsion	2489.5340521	Eh
Zero point vibrational energy	0.18067356	Eh
Dispersion correction	-0.057605936	Eh


Total enthalpy	-1558.33843931	Eh
Final Gibbs free energy	-1558.4138962	Eh

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