TMETN_neut_C005_OptFreq

Title:	TMETN_neut_C005_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313853
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_C005_OptFreq
C	2.134973	1.468157	-0.018171
C	1.535702	0.056968	-0.083391
C	1.951324	-0.671231	-1.361028
C	1.932929	-0.699823	1.190242
C	0.002364	0.123180	-0.079586
O	1.515115	2.351841	-0.971711
O	3.384295	-0.740237	-1.381877
O	3.343602	-0.696525	1.452165
N	2.230773	2.607254	-2.145618
N	3.917078	-1.203942	-2.582834
N	4.035708	-1.864062	1.100145
O	1.642054	3.335907	-2.881655
O	3.304538	2.091733	-2.279831
O	5.106053	-1.250964	-2.572828
O	3.142017	-1.493531	-3.452228
O	5.207421	-1.758799	1.262810
O	3.397567	-2.801988	0.709214
H	3.211993	1.458359	-0.160671
H	1.902229	1.925526	0.944633
H	1.538332	-1.681424	-1.382618
H	1.598737	-0.131916	-2.240101
H	1.563823	-1.722802	1.161874
H	1.506735	-0.195760	2.059372
H	-0.356307	0.664262	0.798369
H	-0.367772	0.639456	-0.964281
H	-0.426940	-0.880742	-0.060504

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	1.534547
C1	O6	1.440264
C1	H19	1.091031
C1	H18	1.086450
C2	C5	1.534772
C2	C4	1.533839
C2	C3	1.528192
C3	O7	1.434783
C3	H20	1.091567
C3	H21	1.089930
C4	O8	1.434787
C4	H23	1.091379
C4	H22	1.087902
C5	H26	1.092028
C5	H24	1.091888
C5	H25	1.089140
O6	N9	1.398378
O7	N10	1.393262
O8	N11	1.402167
N9	O13	1.198644
N9	O12	1.191334
N10	O15	1.200178
N10	O14	1.189947
N11	O17	1.199898
N11	O16	1.187624

Total SCF energy

	Value	Units
Total Energy	-1037.43530372	Eh
Nuclear Repulsion	1425.73857039	Eh
Electronic Energy	-2463.17387411	Eh
One Electron Energy	-4252.12345069	Eh
Two Electron Energy	1788.94957658	Eh
Potential Energy	-2071.13906462	Eh
Kinetic Energy	1033.70376090	Eh
Virial Ratio	2.00360988
Dispersion correction	-0.047596081	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.35293	12.33116	-2.02177
y	0.67490	-0.52180	0.15309
z	7.27663	-5.76386	1.51276
μ [Debye]			6.43001

Quadrupole moment

	NUC	ELEC	TOTAL
xx	898.15382	-973.24099	-0.54683
yy	.70812	-0.44670	1456.54907
zz	-1535.35902	-0.01095	-0.53954
xy	-0.84189	1236.23887	-1311.42511
xz	0.83	0.45	-0.30
yz	-581.08406	586.93182	7


1/3 trace	485.154233
Anisotropy	2698.661255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1037.43530372	Eh
Final Single Point Energy	-1037.48514449
Nuclear Repulsion	1425.73857039	Eh
Zero point vibrational energy	0.18541538	Eh
Dispersion correction	-0.047596081	Eh


Total enthalpy	-1037.28114848	Eh
Final Gibbs free energy	-1037.33947678	Eh

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