C_14_P_1_14_F_1_P_1_14_F_1_opt_orca

Title:	C_14_P_1_14_F_1_P_1_14_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486839
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C3H8FN2
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

14
C_14_P_1_14_F_1_P_1_14_F_1_opt_orca
C	2.091589	-0.142688	-0.414027
N	1.266849	0.095106	0.762821
C	-0.037457	0.143965	0.743216
F	-0.625932	0.380693	1.873996
N	-0.807145	-0.017754	-0.295442
C	-2.272655	0.023412	-0.251070
H	3.131318	-0.151514	-0.105641
H	1.964200	0.652426	-1.148208
H	1.868192	-1.111118	-0.861040
H	1.715111	0.242800	1.656773
H	-0.369810	-0.222091	-1.181929
H	-2.672521	-0.861192	0.239312
H	-2.621967	0.918457	0.255860
H	-2.629871	0.049397	-1.274621

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	1.456610
C1	H7	1.084535
C1	H9	1.089763
C1	H8	1.089705
N2	C3	1.305368
N2	H10	1.010892
C3	F4	1.296536
C3	N5	1.302837
N5	C6	1.466759
N5	H11	1.009393
C6	H13	1.086325
C6	H14	1.084405
C6	H12	1.087608

Total SCF energy

	Value	Units
Total Energy	-327.58020111	Eh
Nuclear Repulsion	259.11117684	Eh
Electronic Energy	-586.69137794	Eh
One Electron Energy	-949.65164175	Eh
Two Electron Energy	362.96026380	Eh
Potential Energy	-652.88768081	Eh
Kinetic Energy	325.30747970	Eh
Virial Ratio	2.00698638

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.49952	-0.88167	0.61785
y	-1.39301	1.19869	-0.19432
z	-6.94373	6.09665	-0.84708
μ [Debye]			2.71038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-327.58020111	Eh
Dispersion correction	-0.00550199	Eh
Final Single Point Energy	-327.55690486	Eh
Nuclear Repulsion	259.11117684	Eh

Report data

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