C_17_P_1_17_F_1_P_1_17_F_1_hess_orca

Title:	C_17_P_1_17_F_1_P_1_17_F_1_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486874
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C9H20FN2
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

32
C_17_P_1_17_F_1_P_1_17_F_1_hess_orca
N	-0.770935	0.016454	0.062017
C	-2.264190	-0.172579	0.056122
C	-2.513090	-1.244370	1.114597
C	-2.722459	-0.677177	-1.308304
C	-2.966626	1.121490	0.453435
C	-0.046329	0.814684	-0.665330
F	-0.676720	1.602405	-1.492641
N	1.254642	0.942780	-0.682310
C	2.293181	0.187472	0.078624
C	2.247045	-1.292133	-0.296467
C	2.120457	0.406402	1.580190
C	3.623241	0.784712	-0.373207
H	-0.267316	-0.572082	0.708094
H	-2.018773	-2.185545	0.865262
H	-3.579516	-1.451389	1.179178
H	-2.187654	-0.922994	2.105835
H	-2.615107	0.065618	-2.096714
H	-3.780493	-0.931315	-1.254168
H	-2.184443	-1.578990	-1.601422
H	-2.865428	1.909443	-0.290295
H	-2.606355	1.496826	1.411477
H	-4.033063	0.925362	0.560853
H	1.595835	1.645718	-1.324771
H	2.368746	-1.433173	-1.369936
H	1.328475	-1.796570	0.006291
H	3.062882	-1.814421	0.201540
H	2.105722	1.466710	1.830804
H	2.959847	-0.046289	2.106476
H	1.220826	-0.050296	1.996653
H	3.775534	0.660687	-1.446742
H	4.444311	0.277369	0.129503
H	3.697356	1.845188	-0.126145

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C6	1.300484
N1	C2	1.505184
N1	H13	1.008673
C2	C5	1.525086
C2	C4	1.525217
C2	C3	1.526780
C3	H14	1.091938
C3	H16	1.091670
C3	H15	1.088252
C4	H19	1.090250
C4	H18	1.089474
C4	H17	1.088512
C5	H21	1.090191
C5	H22	1.089630
C5	H20	1.088230
C6	N8	1.307372
C6	F7	1.304738
N8	H23	1.011578
N8	C9	1.492673
C9	C10	1.527106
C9	C12	1.526403
C9	C11	1.527241
C10	H24	1.089513
C10	H25	1.090821
C10	H26	1.089213
C11	H27	1.089623
C11	H28	1.089257
C11	H29	1.091490
C12	H31	1.088242
C12	H32	1.091395
C12	H30	1.091354

Total SCF energy

	Value	Units
Total Energy	-562.99223752	Eh
Nuclear Repulsion	809.70378259	Eh
Electronic Energy	-1372.69602011	Eh
One Electron Energy	-2356.02075836	Eh
Two Electron Energy	983.32473824	Eh
Potential Energy	-1121.64366196	Eh
Kinetic Energy	558.65142444	Eh
Virial Ratio	2.00777016

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.88079	-1.24074	0.64005
y	-7.94073	7.82479	-0.11594
z	7.37063	-7.18513	0.18550
μ [Debye]			1.71927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-562.99223752	Eh
Dispersion correction	-0.01889989	Eh
Final Single Point Energy	-562.95695676	Eh
Nuclear Repulsion	809.70378259	Eh
Zero point vibrational energy	0.29755045	Eh


Total enthalpy	-562.64378706	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02021288	Eh
Rotational entropy	0.01478157	Eh
Translational entropy	0.019666	Eh
Final entropy	0.05466044	Eh
Final Gibbs free energy	-562.6984475	Eh

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