TMETN_neut_C003_OptFreq

Title:	TMETN_neut_C003_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313855
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_C003_OptFreq
C	2.024742	1.434063	-0.005388
C	1.594783	-0.037262	-0.031478
C	2.098935	-0.669940	-1.336333
C	2.192098	-0.703970	1.216024
C	0.064579	-0.055159	0.040438
O	3.456225	1.596479	0.051203
O	1.622234	-2.017087	-1.499692
O	1.714050	-2.042134	1.418081
N	4.092112	1.916587	-1.153341
N	0.512684	-2.181897	-2.334433
N	2.556948	-3.066094	0.969483
O	5.271631	2.011678	-1.030151
O	3.412798	2.055601	-2.132905
O	0.124507	-3.306871	-2.350935
O	0.096245	-1.223202	-2.923845
O	2.076991	-4.143110	1.118297
O	3.625748	-2.760550	0.517592
H	1.674361	1.909095	0.912060
H	1.624626	1.975102	-0.859974
H	1.803221	-0.074760	-2.195995
H	3.182761	-0.781874	-1.328714
H	1.850391	-0.175521	2.108081
H	3.279042	-0.697871	1.196447
H	-0.307453	-1.078267	0.083199
H	-0.278608	0.455579	0.943175
H	-0.375400	0.438253	-0.826920

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	1.533083
C1	O6	1.441778
C1	H18	1.090932
C1	H19	1.087719
C2	C4	1.535430
C2	C3	1.535284
C2	C5	1.531998
C3	O7	1.438310
C3	H21	1.089617
C3	H20	1.086602
C4	O8	1.435284
C4	H22	1.091690
C4	H23	1.087137
C5	H25	1.092504
C5	H26	1.090572
C5	H24	1.089489
O6	N9	1.399195
O7	N10	1.398233
O8	N11	1.400075
N9	O13	1.200141
N9	O12	1.189741
N10	O15	1.199968
N10	O14	1.190177
N11	O17	1.199957
N11	O16	1.188473

Total SCF energy

	Value	Units
Total Energy	-1037.43388175	Eh
Nuclear Repulsion	1406.51379132	Eh
Electronic Energy	-2443.94767307	Eh
One Electron Energy	-4213.44187449	Eh
Two Electron Energy	1769.49420142	Eh
Potential Energy	-2071.13280285	Eh
Kinetic Energy	1033.69892110	Eh
Virial Ratio	2.00361320
Dispersion correction	-0.047956158	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.52038	5.96462	-0.55576
y	8.49857	-6.79027	1.70830
z	4.83035	-3.91466	0.91569
μ [Debye]			5.12513

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1028.31169	-1107.60761	-0.63509
yy	-0.76369	.11597	1883.62016
zz	-1964.48365	-0.58891	0.38155
xy	-0.71247	902.48630	-975.68031
xz	-0.49	0.52	0.69
yz	657.59525	-664.94366	9


1/3 trace	627.788873
Anisotropy	2530.731891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1037.43388175	Eh
Final Single Point Energy	-1037.48361333
Nuclear Repulsion	1406.51379132	Eh
Zero point vibrational energy	0.18567382	Eh
Dispersion correction	-0.047956158	Eh


Total enthalpy	-1037.27897626	Eh
Final Gibbs free energy	-1037.33901059	Eh

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