ETN_NO3_C002_OptFreq

Title:	ETN_NO3_C002_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313916
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_C002_OptFreq
O	1.910738	-0.689378	-1.247727
N	1.838061	-2.070096	-1.214773
O	1.319586	-2.590697	-0.267242
O	2.315372	-2.581127	-2.186345
O	1.851735	2.015102	-1.252455
N	2.864948	2.694278	-1.900520
O	2.493859	3.236355	-2.896225
O	3.966984	2.671505	-1.420278
C	1.942121	2.102148	1.214112
C	2.217889	1.295221	-0.046694
O	3.087309	2.885045	1.616604
N	3.170338	4.154527	1.084833
O	4.130115	4.757792	1.464669
O	2.305142	4.520252	0.332865
C	1.432726	-0.010925	-0.056189
C	-0.083808	0.074910	-0.033778
O	-0.640148	0.541826	-1.283222
N	-1.040644	1.864627	-1.324764
O	-1.447948	2.188649	-2.399975
O	-0.964547	2.522539	-0.322591
H	1.070116	2.739781	1.100468
H	1.800594	1.410609	2.044392
H	-0.497199	-0.923103	0.084378
H	-0.414634	0.680838	0.802536
H	3.275962	1.047416	-0.093970
H	1.744833	-0.551567	0.842560
N	1.429588	-0.819999	3.362378
O	2.522495	-0.770504	2.741443
O	1.324113	-1.463548	4.401653
O	0.444676	-0.189904	2.892595

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	1.452087
O1	N2	1.383022
N2	O3	1.199023
N2	O4	1.197051
O5	C10	1.451260
O5	N6	1.381256
N6	O8	1.202345
N6	O7	1.192888
C9	C10	1.522107
C9	O11	1.444432
C9	H22	1.089780
C9	H21	1.086224
C10	C15	1.524004
C10	H25	1.087732
O11	N12	1.378861
N12	O14	1.203235
N12	O13	1.195565
C15	C16	1.519126
C15	H26	1.094283
C16	O17	1.445211
C16	H23	1.086684
C16	H24	1.084443
O17	N18	1.382724
N18	O20	1.201245
N18	O19	1.194557
N27	O30	1.260066
N27	O28	1.257957
N27	O29	1.226936

Total SCF energy

	Value	Units
Total Energy	-1558.48587412	Eh
Nuclear Repulsion	2451.68792381	Eh
Electronic Energy	-4010.17379794	Eh
One Electron Energy	-7036.80553065	Eh
Two Electron Energy	3026.63173272	Eh
Potential Energy	-3111.77219152	Eh
Kinetic Energy	1553.28631740	Eh
Virial Ratio	2.00334746
Dispersion correction	-0.056740348	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.45162	2.02948	-0.42213
y	-2.04873	3.18434	1.13562
z	4.15421	-6.45346	-2.29926
μ [Debye]			6.60594

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1517.46317	-1630.95194	.00775
yy	-0.59361	.80471	3096.84038
zz	-3231.19804	0.37032	0.74922
xy	0.54911	2422.01025	-2567.83857
xz	0.92	-0.29	-0.22
yz	539.35117	-541.84525	8


1/3 trace	1032.53245
Anisotropy	5419.377602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1558.48587412	Eh
Final Single Point Energy	-1558.54261463
Nuclear Repulsion	2451.68792381	Eh
Zero point vibrational energy	0.18023055	Eh
Dispersion correction	-0.056740348	Eh


Total enthalpy	-1558.33811675	Eh
Final Gibbs free energy	-1558.41427345	Eh

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