/Starting_material TMPH

Title:	/Starting_material TMPH
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486442
Program:	Orca 6.1.0 - RELEASE
Author:	Le Roch, Mikaël: Tortajada Navarro, Andreu
Formula:	C9H19N
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

29
/Starting_material TMPH
N	-2.008719	-1.163503	-0.086561
C	-2.823923	-0.003904	-0.456023
C	-2.065987	1.262543	-0.041490
C	-0.623906	1.273087	-0.532162
C	0.105701	0.028656	-0.043166
C	-0.596109	-1.269268	-0.459265
H	0.151935	0.056064	1.050222
H	1.136048	0.012406	-0.408820
H	-0.115634	2.168990	-0.167510
H	-0.591479	1.331393	-1.624479
H	-2.607039	2.140045	-0.406180
H	-2.064718	1.316509	1.051901
C	-3.209488	0.061157	-1.945388
C	-4.113623	-0.108228	0.358732
C	-0.345420	-1.564889	-1.949513
C	-0.025324	-2.433740	0.350941
H	-2.496664	-2.021779	-0.308159
H	-0.499137	-3.376460	0.062016
H	1.048948	-2.538021	0.183336
H	-0.204663	-2.275528	1.414793
H	-0.946416	-2.417568	-2.275500
H	-0.586545	-0.721853	-2.594794
H	0.705083	-1.814563	-2.116424
H	-4.683981	-0.997148	0.073485
H	-3.882333	-0.180994	1.421847
H	-4.752025	0.762199	0.192346
H	-3.618861	-0.896187	-2.277508
H	-3.974181	0.824558	-2.107540
H	-2.365901	0.303339	-2.589804

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C2	1.464831
N1	H17	1.011847
N1	C6	1.464774
C2	C13	1.539838
C2	C14	1.529064
C2	C3	1.533034
C3	H12	1.094723
C3	H11	1.093502
C3	C4	1.523308
C4	H9	1.092682
C4	H10	1.094353
C4	C5	1.523172
C5	H7	1.094708
C5	H8	1.093427
C5	C6	1.533063
C6	C15	1.539830
C6	C16	1.529125
C13	H28	1.092625
C13	H29	1.088836
C13	H27	1.092885
C14	H25	1.090414
C14	H24	1.094008
C14	H26	1.092193
C15	H21	1.092943
C15	H22	1.088687
C15	H23	1.092590
C16	H18	1.093937
C16	H19	1.092257
C16	H20	1.090401

Total SCF energy

	Value	Units
Total Energy	-409.19826293830261	Eh
Nuclear Repulsion	613.52108140234111	Eh
Electronic Energy	-1022.71934869064023	Eh
One Electron Energy	-1768.43177364798953	Eh
Two Electron Energy	745.71242495734930	Eh
Potential Energy	-816.00770758029500	Eh
Kinetic Energy	406.80944464199240	Eh
Virial Ratio	2.00587208170256

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.301283925	0.311076307	0.009792382
y	-0.523625216	0.542784882	0.019159666
z	-1.961703235	1.702938890	-0.258764345
μ [Debye]			0.659996681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-409.19826294	Eh
Dispersion correction	-0.0126628	Eh
Final Single Point Energy	-409.211999	Eh
Nuclear Repulsion	613.5210814	Eh
Zero point vibrational energy	0.27185721	Eh


Total enthalpy	-408.92815588	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01320354	Eh
Rotational entropy	0.01399904	Eh
Translational entropy	0.01936045	Eh
Final entropy	0.04656303	Eh
Final Gibbs free energy	-408.97471891	Eh

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