7_Py_hess

Title:	7_Py_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292087
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C10H18N3
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

31
7_Py_hess
C	-2.152540	1.156317	-1.637833
N	-0.826640	1.135493	-1.032142
C	-0.749994	0.277246	0.108619
N	-1.318063	-0.994741	-0.090940
C	-0.789377	-1.815782	-1.162373
C	-1.584532	-1.747448	1.115784
N	0.739535	0.158857	0.487644
C	1.663978	-0.008421	-0.467356
C	2.974279	-0.264575	-0.133794
C	3.330436	-0.345976	1.204551
C	2.357866	-0.162042	2.175605
C	1.062601	0.089746	1.784394
C	-0.398045	2.492170	-0.719839
H	-2.925173	1.530832	-0.954346
H	-2.120362	1.818331	-2.501702
H	-2.452142	0.172325	-1.985182
H	-1.204558	0.719311	1.007099
H	-0.631580	-1.230474	-2.065989
H	0.155521	-2.308442	-0.898144
H	-1.511888	-2.597601	-1.395185
H	-2.064825	-1.113792	1.861247
H	-2.267403	-2.564236	0.883716
H	-0.683926	-2.188257	1.564286
H	1.325850	0.093454	-1.488075
H	3.702698	-0.392563	-0.920786
H	4.355073	-0.544827	1.487361
H	2.592243	-0.206433	3.228837
H	0.266603	0.252839	2.497524
H	-0.458702	3.099035	-1.621299
H	0.636774	2.525999	-0.381554
H	-1.023609	2.963456	0.049973

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	1.457843
C1	H14	1.097441
C1	H15	1.088838
C1	H16	1.085658
N2	C13	1.456640
N2	C3	1.429615
C3	N7	1.541549
C3	N4	1.407294
C3	H17	1.099689
N4	C5	1.449685
N4	C6	1.446982
C5	H19	1.097890
C5	H20	1.089708
C5	H18	1.088121
C6	H23	1.098434
C6	H21	1.089916
C6	H22	1.089638
N7	C8	1.339627
N7	C12	1.338174
C8	C9	1.376142
C8	H24	1.080082
C9	C10	1.387314
C9	H25	1.079968
C10	C11	1.386604
C10	H26	1.081390
C11	C12	1.376283
C11	H27	1.079908
C12	H28	1.081095
C13	H31	1.098204
C13	H30	1.089234
C13	H29	1.088391

Solvation input


CPCM Dielectric	-0.06927556Eh
Parameters:
Epsilon	9.0800
Refrac	1.4240
Epsilon function type	CPCM
Radii (Å):
C	2.0400
N	1.8600
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-554.79780919	Eh
Nuclear Repulsion	873.54346977	Eh
Electronic Energy	-1428.34127896	Eh
One Electron Energy	-2467.56931084	Eh
Two Electron Energy	1039.22803187	Eh
Potential Energy	-1105.20467497	Eh
Kinetic Energy	550.40686578	Eh
Virial Ratio	2.00797763
Dispersion correction	-0.020972364	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-8.23390	9.59555	1.36165
y	0.00284	-0.06843	-0.06559
z	-3.09997	4.15350	1.05352
μ [Debye]			4.37921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-554.79780919	Eh
CPCM Dielectric	-0.06927556	Eh
Nuclear Repulsion	873.54346977	Eh
Zero point vibrational energy	0.27117414	Eh
Dispersion correction	-0.020972364	Eh

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