ETN_NO3_C006_OptFreq

Title:	ETN_NO3_C006_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313912
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_C006_OptFreq
O	2.099752	-0.564117	-1.277187
N	2.067566	-1.944829	-1.343798
O	1.624809	-2.547469	-0.405472
O	2.513814	-2.368906	-2.368294
O	1.860721	2.053308	-1.285489
N	2.875514	2.787346	-1.868282
O	2.566828	3.241687	-2.926862
O	3.919120	2.895797	-1.278708
C	1.692821	2.202204	1.171492
C	2.179948	1.404880	-0.028401
O	2.694898	3.125664	1.649330
N	2.694085	4.379122	1.072042
O	3.541627	5.096475	1.514906
O	1.873488	4.620462	0.226781
C	1.542915	0.014784	-0.069921
C	0.027020	-0.032028	-0.000343
O	-0.632921	0.852148	-0.929260
N	-0.866579	0.335663	-2.188950
O	-1.369405	1.126293	-2.930603
O	-0.576981	-0.812309	-2.401774
H	0.762599	2.723312	0.960472
H	1.549394	1.522864	2.013614
H	-0.335300	-1.047472	-0.125669
H	-0.281054	0.332180	0.984935
H	3.259094	1.280749	0.028269
H	1.892141	-0.528553	0.809169
N	0.271646	-0.132174	3.563955
O	-0.522560	0.681578	3.030020
O	0.003575	-0.663956	4.636901
O	1.356181	-0.391036	2.973917

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	1.450064
O1	N2	1.382693
N2	O3	1.199860
N2	O4	1.195228
O5	C10	1.450047
O5	N6	1.381399
N6	O8	1.203525
N6	O7	1.192604
C9	C10	1.520777
C9	O11	1.444045
C9	H22	1.091441
C9	H21	1.086920
C10	C15	1.529674
C10	H25	1.087739
O11	N12	1.380007
N12	O14	1.202535
N12	O13	1.195429
C15	C16	1.518213
C15	H26	1.090859
C16	O17	1.442282
C16	H24	1.094683
C16	H23	1.085407
O17	N18	1.381366
N18	O20	1.202913
N18	O19	1.194981
N27	O30	1.261495
N27	O28	1.256201
N27	O29	1.227138

Total SCF energy

	Value	Units
Total Energy	-1558.48615794	Eh
Nuclear Repulsion	2431.41970761	Eh
Electronic Energy	-3989.90586555	Eh
One Electron Energy	-6995.92945031	Eh
Two Electron Energy	3006.02358476	Eh
Potential Energy	-3111.77156799	Eh
Kinetic Energy	1553.28541005	Eh
Virial Ratio	2.00334822
Dispersion correction	-0.056219701	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.39919	2.29095	0.89176
y	-1.92476	2.50034	0.57558
z	4.69821	-7.10921	-2.41100
μ [Debye]			6.69582

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1431.49939	-1546.23921	-0.21374
yy	-0.34586	.91362	2985.00477
zz	-3114.46560	0.28309	0.87317
xy	0.39678	2909.28456	-3063.52614
xz	0.93	-0.34	0.08
yz	878.62562	-886.24331	4


1/3 trace	995.2214
Anisotropy	6088.013742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1558.48615794	Eh
Final Single Point Energy	-1558.54296514
Nuclear Repulsion	2431.41970761	Eh
Zero point vibrational energy	0.1803127	Eh
Dispersion correction	-0.056219701	Eh


Total enthalpy	-1558.3377282	Eh
Final Gibbs free energy	-1558.41475899	Eh

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