C_18_P_1_18_F_P_1_18_F_hess_orca

Title:	C_18_P_1_18_F_P_1_18_F_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486889
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C13H28F2N2
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

45
C_18_P_1_18_F_P_1_18_F_hess_orca
N	1.450651	-0.076412	0.313777
C	2.860540	0.327704	0.323851
C	3.083696	1.636949	1.092684
C	3.438396	0.453024	-1.083614
C	3.595628	-0.801139	1.051039
C	0.436248	0.462288	-0.477560
F	0.679347	0.202077	-1.812818
F	0.495324	1.839775	-0.486641
N	-0.845864	-0.011504	-0.064780
C	-1.184221	-1.424115	-0.466069
C	-1.919542	-2.163733	0.672817
C	0.051576	-2.320258	-0.715599
C	-2.010581	-1.476631	-1.759346
C	-1.903534	1.023689	0.192586
C	-2.256195	1.864506	-1.048072
C	-1.477421	1.925861	1.370267
C	-3.233069	0.431723	0.681879
H	1.100018	-0.273141	1.237658
H	2.650692	1.579460	2.093648
H	4.150267	1.837350	1.208699
H	2.639148	2.489322	0.583428
H	3.297895	-0.460538	-1.660525
H	4.510651	0.637638	-1.006253
H	3.008276	1.281772	-1.643242
H	4.662765	-0.587600	1.121452
H	3.469756	-1.747942	0.525573
H	3.224401	-0.929741	2.071178
H	-1.814992	-3.239706	0.532048
H	-1.477131	-1.916248	1.638155
H	-2.984750	-1.969108	0.725877
H	0.649789	-2.463561	0.180910
H	0.703950	-1.983912	-1.512548
H	-0.331732	-3.297619	-1.010653
H	-2.956333	-0.943042	-1.690173
H	-2.250402	-2.512281	-2.007182
H	-1.452276	-1.054880	-2.593848
H	-2.656092	1.238576	-1.845733
H	-1.416950	2.419310	-1.452797
H	-3.030330	2.591732	-0.793318
H	-0.642574	2.585576	1.165671
H	-1.222213	1.309698	2.234557
H	-2.316105	2.559535	1.662336
H	-3.913324	1.267002	0.849232
H	-3.136367	-0.088437	1.632551
H	-3.726616	-0.222918	-0.031300

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	H18	1.007572
N1	C2	1.466696
N1	C6	1.394785
C2	C3	1.534609
C2	C4	1.526624
C2	C5	1.530831
C3	H20	1.091418
C3	H21	1.087890
C3	H19	1.092120
C4	H24	1.088582
C4	H23	1.090779
C4	H22	1.089570
C5	H26	1.090135
C5	H25	1.090568
C5	H27	1.093175
C6	F7	1.381926
C6	F8	1.378783
C6	N9	1.427823
N9	C14	1.502174
N9	C10	1.506980
C10	C13	1.535641
C10	C11	1.544278
C10	C12	1.546781
C11	H29	1.090346
C11	H28	1.090167
C11	H30	1.084141
C12	H31	1.087255
C12	H33	1.090512
C12	H32	1.083443
C13	H36	1.089023
C13	H34	1.088094
C13	H35	1.091562
C14	C17	1.535414
C14	C15	1.539667
C14	C16	1.543509
C15	H38	1.084409
C15	H39	1.092265
C15	H37	1.089940
C16	H40	1.083537
C16	H41	1.091689
C16	H42	1.090980
C17	H43	1.090158
C17	H45	1.086631
C17	H44	1.087977

Total SCF energy

	Value	Units
Total Energy	-819.77065919	Eh
Nuclear Repulsion	1533.82587176	Eh
Electronic Energy	-2353.59653095	Eh
One Electron Energy	-4168.37099639	Eh
Two Electron Energy	1814.77446544	Eh
Potential Energy	-1633.24082895	Eh
Kinetic Energy	813.47016976	Eh
Virial Ratio	2.00774520

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.53983	4.44904	-0.09079
y	-7.07660	6.76463	-0.31197
z	8.10765	-7.46349	0.64416
μ [Debye]			1.83382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.77065919	Eh
Dispersion correction	-0.03138996	Eh
Final Single Point Energy	-819.71136981	Eh
Nuclear Repulsion	1533.82587176	Eh
Zero point vibrational energy	0.41680003	Eh


Total enthalpy	-819.27367671	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02891427	Eh
Rotational entropy	0.01553367	Eh
Translational entropy	0.02017109	Eh
Final entropy	0.06461903	Eh
Final Gibbs free energy	-819.33829574	Eh

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