ETN_NO3_C018_OptFreq

Title:	ETN_NO3_C018_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313900
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_C018_OptFreq
O	1.859622	-0.655238	-1.119180
N	1.781519	-2.033906	-1.039183
O	1.202353	-2.518385	-0.107844
O	2.318464	-2.581184	-1.958489
O	1.816360	2.049326	-1.219477
N	2.868888	2.714157	-1.817694
O	2.563921	3.226885	-2.850675
O	3.936619	2.708689	-1.264880
C	1.751857	2.217836	1.244719
C	2.102326	1.369543	0.030498
O	2.870869	3.015957	1.688673
N	2.983011	4.268708	1.123709
O	3.918613	4.886157	1.539308
O	2.162136	4.608564	0.312239
C	1.312016	0.066603	0.015429
C	-0.202417	0.158163	-0.060298
O	-0.677315	0.585053	-1.356755
N	-1.066196	1.907458	-1.467252
O	-1.403453	2.196935	-2.576059
O	-1.048870	2.598293	-0.484718
H	0.888223	2.849612	1.058201
H	1.560917	1.553606	2.087278
H	-0.627489	-0.834150	0.064390
H	-0.581870	0.792451	0.733236
H	3.159946	1.116815	0.058075
H	1.563952	-0.443794	0.949959
N	1.098155	-0.630877	3.450740
O	0.925507	-1.237458	4.503153
O	0.146827	-0.016373	2.898318
O	2.228010	-0.604438	2.898260

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	1.451986
O1	N2	1.383194
N2	O3	1.198977
N2	O4	1.197058
O5	C10	1.451316
O5	N6	1.381188
N6	O8	1.202365
N6	O7	1.192872
C9	C10	1.522091
C9	O11	1.444396
C9	H22	1.089755
C9	H21	1.086183
C10	C15	1.523965
C10	H25	1.087746
O11	N12	1.378820
N12	O14	1.203255
N12	O13	1.195540
C15	C16	1.519087
C15	H26	1.094223
C16	O17	1.445186
C16	H23	1.086701
C16	H24	1.084436
O17	N18	1.382821
N18	O20	1.201219
N18	O19	1.194568
N27	O29	1.260083
N27	O30	1.257977
N27	O28	1.226915

Total SCF energy

	Value	Units
Total Energy	-1558.48584384	Eh
Nuclear Repulsion	2452.10677410	Eh
Electronic Energy	-4010.59261794	Eh
One Electron Energy	-7037.64775364	Eh
Two Electron Energy	3027.05513570	Eh
Potential Energy	-3111.77254459	Eh
Kinetic Energy	1553.28670075	Eh
Virial Ratio	2.00334719
Dispersion correction	-0.056766709	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.71258	2.43466	-0.27792
y	-1.91854	2.97692	1.05838
z	4.05105	-6.40825	-2.35720
μ [Debye]			6.60565

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1488.99197	-1602.29203	-0.04353
yy	-0.56922	.82103	3078.05881
zz	-3211.31510	0.33545	0.76577
xy	0.54869	2468.13555	-2615.22019
xz	0.94	-0.29	-0.15
yz	571.70037	-575.40013	1


1/3 trace	1026.26035
Anisotropy	5476.345182

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1558.48584384	Eh
Final Single Point Energy	-1558.54261572
Nuclear Repulsion	2452.1067741	Eh
Zero point vibrational energy	0.18024005	Eh
Dispersion correction	-0.056766709	Eh


Total enthalpy	-1558.33811532	Eh
Final Gibbs free energy	-1558.41425083	Eh

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