6_Py_hess

Title:	6_Py_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292085
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C10H17FN3
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

31
6_Py_hess
C	-1.396667	-1.208795	1.889104
N	-1.436145	-0.592774	0.572153
C	-1.504465	-1.587281	-0.486829
C	-0.586766	0.502580	0.347267
F	-0.560016	1.273609	1.485327
N	0.888749	0.031214	0.223476
C	1.323888	-0.398855	-0.972036
C	2.561202	-0.984056	-1.102990
C	3.362390	-1.136184	0.018533
C	2.894877	-0.685990	1.243010
C	1.650023	-0.103873	1.321033
N	-0.893670	1.244387	-0.793705
C	-0.092871	2.446498	-1.007207
C	-2.309116	1.516238	-1.026871
H	-1.521635	-0.478242	2.682376
H	-2.232607	-1.903145	1.953998
H	-0.480137	-1.784498	2.071222
H	-0.650352	-2.275476	-0.473542
H	-1.562381	-1.126822	-1.469786
H	-2.407081	-2.179701	-0.346003
H	0.665634	-0.243213	-1.813425
H	2.884563	-1.312118	-2.079703
H	4.337965	-1.595514	-0.060863
H	3.485391	-0.776095	2.142566
H	1.260946	0.264548	2.256417
H	-0.410959	3.276577	-0.369766
H	0.967522	2.276118	-0.833962
H	-0.205622	2.753534	-2.045241
H	-2.909415	0.614012	-0.977810
H	-2.714996	2.244068	-0.317638
H	-2.408347	1.929451	-2.029105

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	N2	1.454442
C1	H17	1.097556
C1	H16	1.088636
C1	H15	1.085636
N2	C3	1.454357
N2	C4	1.404215
C3	H18	1.096949
C3	H20	1.088811
C3	H19	1.087006
C4	N6	1.553916
C4	N12	1.395093
C4	F5	1.374912
N6	C7	1.342965
N6	C11	1.342542
C7	C8	1.374975
C7	H21	1.079564
C8	C9	1.386672
C8	H22	1.079887
C9	C10	1.385852
C9	H23	1.081219
C10	C11	1.376448
C10	H24	1.079827
C11	H25	1.077988
N12	C13	1.460114
N12	C14	1.460054
C13	H26	1.093866
C13	H28	1.088347
C13	H27	1.087877
C14	H30	1.094297
C14	H31	1.088607
C14	H29	1.084794

Solvation input


CPCM Dielectric	-0.06733698Eh
Parameters:
Epsilon	9.0800
Refrac	1.4240
Epsilon function type	CPCM
Radii (Å):
C	2.0400
N	1.8600
F	1.7640
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-653.86158122	Eh
Nuclear Repulsion	1018.21357557	Eh
Electronic Energy	-1672.07515679	Eh
One Electron Energy	-2894.06820120	Eh
Two Electron Energy	1221.99304441	Eh
Potential Energy	-1302.78633130	Eh
Kinetic Energy	648.92475009	Eh
Virial Ratio	2.00760771
Dispersion correction	-0.021193915	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.89054	7.62176	1.73122
y	-2.51596	1.51232	-1.00364
z	-5.19562	4.73083	-0.46479
μ [Debye]			5.22181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-653.86158122	Eh
Final Single Point Energy	-653.81455565
CPCM Dielectric	-0.06733698	Eh
Nuclear Repulsion	1018.21357557	Eh
Zero point vibrational energy	0.2766669	Eh
Dispersion correction	-0.021193915	Eh


Total enthalpy	-653.52294296	Eh
Final Gibbs free energy	-653.57678672	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License