6_Bipy_hess

Title:	6_Bipy_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292091
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C15H20FN4
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

40
6_Bipy_hess
C	-1.003328	-2.528375	0.485918
N	-1.221121	-1.211821	1.059904
C	-1.338362	-0.090541	0.232507
N	-0.785884	1.075747	0.723848
C	-1.124048	2.331035	0.085427
C	-0.272277	1.202177	2.068728
F	-2.689287	0.147097	-0.109854
N	-0.742874	-0.389116	-1.162693
C	-1.558711	-0.881019	-2.113260
C	-1.118497	-1.104728	-3.393893
C	0.193683	-0.801247	-3.713161
C	1.025659	-0.318366	-2.718983
C	0.554271	-0.128366	-1.432730
C	1.534742	0.286445	-0.394648
N	1.851091	-0.634083	0.504225
C	2.825260	-0.353381	1.360353
C	3.521961	0.846298	1.354016
C	3.187952	1.797331	0.402462
C	2.179265	1.511825	-0.503740
C	-2.186886	-1.251153	2.152783
H	-1.856300	-2.908504	-0.087460
H	-0.833505	-3.217752	1.311120
H	-0.107658	-2.557253	-0.128914
H	-1.989790	2.813821	0.546931
H	-1.332628	2.206882	-0.976182
H	-0.272634	3.006818	0.172550
H	0.580108	1.883020	2.052101
H	0.069161	0.244146	2.445841
H	-1.015946	1.610476	2.759817
H	-2.576258	-1.091326	-1.831701
H	-1.808345	-1.501006	-4.123734
H	0.570004	-0.951243	-4.715712
H	2.064249	-0.100861	-2.922239
H	3.065464	-1.124414	2.082903
H	4.308220	1.023515	2.074435
H	3.708105	2.744876	0.359818
H	1.896170	2.221515	-1.269706
H	-2.379192	-0.261562	2.560178
H	-1.778213	-1.862089	2.956716
H	-3.143520	-1.684517	1.846029

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	1.452656
C1	H21	1.095820
C1	H22	1.088595
C1	H23	1.086774
N2	C20	1.458984
N2	C3	1.398428
C3	N8	1.546071
C3	F7	1.413747
C3	N4	1.380897
N4	C5	1.448338
N4	C6	1.445157
C5	H24	1.093425
C5	H26	1.090495
C5	H25	1.089006
C6	H29	1.094237
C6	H27	1.091047
C6	H28	1.084720
N8	C13	1.350369
N8	C9	1.345785
C9	C10	1.372536
C9	H30	1.076525
C10	C11	1.384142
C10	H31	1.079627
C11	C12	1.383383
C11	H32	1.081307
C12	C13	1.383023
C12	H33	1.080412
C13	C14	1.486945
C14	C19	1.388837
C14	N15	1.324923
N15	C16	1.326934
C16	C17	1.387322
C16	H34	1.083637
C17	C18	1.386175
C17	H35	1.081024
C18	C19	1.385700
C18	H36	1.081767
C19	H37	1.081900
C20	H40	1.094098
C20	H39	1.089295
C20	H38	1.087310

Solvation input


CPCM Dielectric	-0.06539651Eh
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	-900.40783829	Eh
Nuclear Repulsion	1731.79634273	Eh
Electronic Energy	-2632.20418103	Eh
One Electron Energy	-4646.10293767	Eh
Two Electron Energy	2013.89875664	Eh
Potential Energy	-1794.03506616	Eh
Kinetic Energy	893.62722787	Eh
Virial Ratio	2.00758774
Dispersion correction	-0.032477600	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.85705	1.01512	0.15808
y	0.75740	-0.64286	0.11454
z	8.45750	-10.28160	-1.82410
μ [Debye]			4.66297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-900.40783829	Eh
Final Single Point Energy	-900.35939562
CPCM Dielectric	-0.06539651	Eh
Nuclear Repulsion	1731.79634273	Eh
Zero point vibrational energy	0.33032045	Eh
Dispersion correction	-0.032477600	Eh


Total enthalpy	-900.00899308	Eh
Final Gibbs free energy	-900.07313873	Eh

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