C_14_P_1_14_F_1_P_1_14_F_1_sp_orca

Title:	C_14_P_1_14_F_1_P_1_14_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486840
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C3H8FN2
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

14
C_14_P_1_14_F_1_P_1_14_F_1_sp_orca
C	2.175992	-0.231878	-0.860192
N	1.351251	0.005916	0.316656
C	0.046946	0.054775	0.297051
F	-0.541530	0.291503	1.427832
N	-0.722743	-0.106944	-0.741606
C	-2.188253	-0.065778	-0.697235
H	3.215721	-0.240704	-0.551805
H	2.048602	0.563236	-1.594373
H	1.952594	-1.200308	-1.307205
H	1.799513	0.153610	1.210608
H	-0.285407	-0.311281	-1.628094
H	-2.588119	-0.950382	-0.206853
H	-2.537565	0.829267	-0.190305
H	-2.545469	-0.039793	-1.720785

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	1.456611
C1	H7	1.084535
C1	H9	1.089763
C1	H8	1.089705
N2	C3	1.305367
N2	H10	1.010892
C3	F4	1.296538
C3	N5	1.302836
N5	C6	1.466759
N5	H11	1.009395
C6	H13	1.086325
C6	H14	1.084404
C6	H12	1.087608

Total SCF energy

	Value	Units
Total Energy	-327.44655373	Eh
Nuclear Repulsion	259.43868133	Eh
Electronic Energy	-586.88523506	Eh
One Electron Energy	-950.51544197	Eh
Two Electron Energy	363.63020691	Eh
Potential Energy	-654.06797856	Eh
Kinetic Energy	326.62142483	Eh
Virial Ratio	2.00252625
MP2 Energy	-328.05097719	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.49952	-0.89668	0.60284
y	-1.39301	1.19154	-0.20147
z	-6.94373	6.05687	-0.88686
μ [Debye]			2.77339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-327.44655373	Eh
Dispersion correction	-0.00545078	Eh
Final Single Point Energy	-328.05642797	Eh
Nuclear Repulsion	259.43868133	Eh
MP2 Energy	-328.05097719	Eh

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