6_Bipy_gas_hess

Title:	6_Bipy_gas_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292159
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_gas_hess
C	-1.315018	-0.937225	1.976456
N	-1.882487	-0.401662	0.752499
C	-1.030767	-0.258708	-0.342133
N	-1.660398	0.023092	-1.555021
C	-2.782933	-0.852861	-1.894947
C	-0.770069	0.177479	-2.704023
F	-0.228804	-1.351401	-0.396632
N	-0.013219	0.947094	-0.066612
C	-0.579103	2.165434	-0.142719
C	0.037981	3.289401	0.345525
C	1.275867	3.156327	0.955410
C	1.865745	1.907808	0.987710
C	1.227615	0.802218	0.443999
C	2.013408	-0.454837	0.322142
N	2.373802	-0.754977	-0.916363
C	3.159084	-1.804866	-1.089532
C	3.610493	-2.597027	-0.040395
C	3.232452	-2.266481	1.248673
C	2.418456	-1.159021	1.443231
C	-2.913648	0.588047	0.997215
H	-0.746940	-1.844509	1.798215
H	-2.133361	-1.194952	2.645759
H	-0.678646	-0.214005	2.504712
H	-3.345792	-0.388290	-2.702440
H	-2.446973	-1.836310	-2.235665
H	-3.455969	-0.999932	-1.056836
H	-0.338035	-0.771284	-3.032320
H	0.049684	0.862721	-2.502887
H	-1.347986	0.592580	-3.527117
H	-1.541101	2.205120	-0.629578
H	-0.452537	4.246583	0.249133
H	1.786633	4.015217	1.368820
H	2.858842	1.774594	1.392735
H	3.446662	-2.026374	-2.110155
H	4.248604	-3.446911	-0.236582
H	3.567228	-2.855075	2.091868
H	2.106660	-0.861157	2.435778
H	-3.348928	0.956441	0.072071
H	-3.713926	0.122366	1.570978
H	-2.552777	1.445642	1.579127

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	1.451523
C1	H23	1.098668
C1	H22	1.088152
C1	H21	1.085194
N2	C20	1.450070
N2	C3	1.394303
C3	N8	1.601647
C3	N4	1.395329
C3	F7	1.356500
N4	C5	1.463874
N4	C6	1.461755
C5	H25	1.093677
C5	H24	1.088431
C5	H26	1.084914
C6	H27	1.092970
C6	H29	1.088017
C6	H28	1.087202
N8	C13	1.349586
N8	C9	1.345500
C9	C10	1.372034
C9	H30	1.078910
C10	C11	1.386373
C10	H31	1.079860
C11	C12	1.381231
C11	H32	1.081426
C12	C13	1.387502
C12	H33	1.080756
C13	C14	1.487450
C14	C19	1.384478
C14	N15	1.324335
N15	C16	1.322468
C16	C17	1.389956
C16	H34	1.083254
C17	C18	1.383428
C17	H35	1.080730
C18	C19	1.388132
C18	H36	1.081432
C19	H37	1.082169
C20	H40	1.097415
C20	H39	1.089269
C20	H38	1.086772

Total SCF energy

	Value	Units
Total Energy	-900.34441225	Eh
Nuclear Repulsion	1707.52451888	Eh
Electronic Energy	-2607.86893113	Eh
One Electron Energy	-4597.43345298	Eh
Two Electron Energy	1989.56452185	Eh
Potential Energy	-1793.98814724	Eh
Kinetic Energy	893.64373499	Eh
Virial Ratio	2.00749815
Dispersion correction	-0.030900387	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-12.81604	12.46025	-0.35579
y	1.52808	-0.22678	1.30131
z	0.23265	0.63326	0.86591
μ [Debye]			4.07465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-900.34441225	Eh
Nuclear Repulsion	1707.52451888	Eh
Zero point vibrational energy	0.33048598	Eh
Dispersion correction	-0.030900387	Eh

Report data

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