TMETN_neut_C002_OptFreq

Title:	TMETN_neut_C002_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313856
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C5H9N3O9
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

26
TMETN_neut_C002_OptFreq
C	2.186080	1.463238	0.110440
C	1.595707	0.047125	0.051433
C	2.034076	-0.568276	-1.282584
C	2.099047	-0.849453	1.191603
C	0.065251	0.112253	0.030172
O	1.702442	2.225566	1.226356
O	3.466518	-0.585081	-1.445743
O	1.608359	-0.415286	2.472016
N	2.540715	2.267198	2.346846
N	4.103591	-1.807827	-1.207049
N	0.503044	-1.107944	2.975892
O	2.056711	2.868440	3.250577
O	3.610466	1.728620	2.272036
O	5.283679	-1.735816	-1.340020
O	3.424642	-2.751787	-0.909997
O	0.099569	-0.635314	3.990968
O	0.104517	-2.063116	2.368687
H	1.843136	2.034889	-0.754068
H	3.273103	1.448021	0.115516
H	1.636631	-1.573950	-1.400144
H	1.686757	0.050468	-2.111218
H	3.181603	-0.785187	1.297042
H	1.812665	-1.884567	1.026846
H	-0.369673	-0.885563	-0.038246
H	-0.312476	0.594390	0.931179
H	-0.277689	0.700788	-0.823970

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C2	1.535382
C1	O6	1.435381
C1	H18	1.091682
C1	H19	1.087141
C2	C4	1.535315
C2	C3	1.533130
C2	C5	1.531989
C3	O7	1.441802
C3	H21	1.090921
C3	H20	1.087733
C4	O8	1.438309
C4	H22	1.089576
C4	H23	1.086564
C5	H26	1.092492
C5	H24	1.090631
C5	H25	1.089471
O6	N9	1.399976
O7	N10	1.399266
O8	N11	1.398352
N9	O13	1.200013
N9	O12	1.188479
N10	O15	1.200113
N10	O14	1.189737
N11	O17	1.199948
N11	O16	1.190189

Total SCF energy

	Value	Units
Total Energy	-1037.43377692	Eh
Nuclear Repulsion	1406.13612417	Eh
Electronic Energy	-2443.56990109	Eh
One Electron Energy	-4212.68473837	Eh
Two Electron Energy	1769.11483728	Eh
Potential Energy	-2071.13626523	Eh
Kinetic Energy	1033.70248832	Eh
Virial Ratio	2.00360963
Dispersion correction	-0.047953537	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.47380	5.92708	-0.54672
y	0.66231	-0.57500	0.08731
z	-9.77708	7.83842	-1.93867
μ [Debye]			5.12471

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1034.77021	-1114.12676	.63880
yy	-0.43597	-0.63393	1267.75405
zz	-1345.89519	-0.58599	-0.80962
xy	-0.03369	1511.82358	-1587.67818
xz	0.49	-0.39	0.77
yz	-98.62954	99.43476	8


1/3 trace	422.527743
Anisotropy	3028.164173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1037.43377692	Eh
Final Single Point Energy	-1037.48361034
Nuclear Repulsion	1406.13612417	Eh
Zero point vibrational energy	0.18567215	Eh
Dispersion correction	-0.047953537	Eh


Total enthalpy	-1037.27882733	Eh
Final Gibbs free energy	-1037.33894052	Eh

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