C_22_P_1_22_F_P_1_22_F_hess_orca

Title:	C_22_P_1_22_F_P_1_22_F_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486949
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C9H20F2N2
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

33
C_22_P_1_22_F_P_1_22_F_hess_orca
C	-1.533339	-0.367205	-2.300137
C	-1.081129	-1.010230	-1.000219
N	-1.227638	-0.108856	0.132598
C	-2.604375	0.128907	0.561459
C	-3.031771	1.579497	0.409001
C	-0.247236	-0.199342	1.131530
F	-0.293295	-1.405516	1.800027
F	-0.562841	0.713717	2.115133
N	1.058431	-0.028093	0.648771
C	1.317817	1.194492	-0.095882
C	2.297541	0.968986	-1.235085
C	2.152593	-0.478466	1.505398
C	2.716580	-1.826794	1.089302
H	-0.946231	0.524755	-2.521378
H	-2.583695	-0.073818	-2.270471
H	-1.415396	-1.065089	-3.129662
H	-0.033122	-1.291963	-1.085483
H	-1.639928	-1.940806	-0.833783
H	-3.254652	-0.502844	-0.048085
H	-2.766808	-0.204385	1.589103
H	-2.919206	1.913966	-0.622711
H	-4.078625	1.704198	0.690231
H	-2.436346	2.236216	1.040491
H	1.697410	1.984371	0.565628
H	0.375149	1.557653	-0.501562
H	1.915598	0.224355	-1.933926
H	2.462781	1.896899	-1.783347
H	3.270371	0.625418	-0.880311
H	2.944758	0.272423	1.455529
H	1.853284	-0.505911	2.555698
H	3.072169	-1.800522	0.058942
H	1.964712	-2.610093	1.165465
H	3.556238	-2.106020	1.727738

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	H15	1.090965
C1	H16	1.090442
C1	C2	1.519132
C1	H14	1.090521
C2	H18	1.098148
C2	N3	1.455065
C2	H17	1.088560
N3	C6	1.402584
N3	C4	1.461457
C4	C5	1.519909
C4	H19	1.092480
C4	H20	1.092484
C5	H21	1.090399
C5	H23	1.088389
C5	H22	1.091121
C6	N9	1.402551
C6	F7	1.379806
C6	F8	1.378680
N9	C12	1.460766
N9	C10	1.454821
C10	H25	1.088616
C10	H24	1.097996
C10	C11	1.519373
C11	H26	1.090291
C11	H27	1.090375
C11	H28	1.091010
C12	H30	1.092460
C12	C13	1.519607
C12	H29	1.092633
C13	H32	1.088423
C13	H31	1.090310
C13	H33	1.091143

Total SCF energy

	Value	Units
Total Energy	-662.86791011	Eh
Nuclear Repulsion	976.99617540	Eh
Electronic Energy	-1639.86408551	Eh
One Electron Energy	-2847.04554513	Eh
Two Electron Energy	1207.18145962	Eh
Potential Energy	-1320.90014654	Eh
Kinetic Energy	658.03223644	Eh
Virial Ratio	2.00734869

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.31249	-3.17752	0.13497
y	2.67601	-2.55868	0.11733
z	-15.17309	14.52617	-0.64692
μ [Debye]			1.70602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-662.86791011	Eh
Dispersion correction	-0.01972919	Eh
Final Single Point Energy	-662.81438281	Eh
Nuclear Repulsion	976.9961754	Eh
Zero point vibrational energy	0.30124415	Eh


Total enthalpy	-662.49662771	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02238262	Eh
Rotational entropy	0.01487725	Eh
Translational entropy	0.01981175	Eh
Final entropy	0.05707162	Eh
Final Gibbs free energy	-662.55369932	Eh

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