C_12_P_1_12_F_1_P_1_12_F_1_sp_orca

Title:	C_12_P_1_12_F_1_P_1_12_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486816
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	CH4FN2
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

8
C_12_P_1_12_F_1_P_1_12_F_1_sp_orca
N	1.197544	-0.398286	0.448854
C	0.005243	-0.065777	0.043284
F	-0.082718	1.008651	-0.667147
N	-1.107222	-0.701651	0.278812
H	1.993740	0.174894	0.202112
H	1.374174	-1.218096	1.010960
H	-1.981005	-0.348486	-0.089132
H	-1.145404	-1.551185	0.823252

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	C2	1.302548
N1	H5	1.011605
N1	H6	1.009579
C2	F3	1.291063
C2	N4	1.302838
N4	H7	1.011734
N4	H8	1.009743

Total SCF energy

	Value	Units
Total Energy	-249.07473891	Eh
Nuclear Repulsion	131.88789422	Eh
Electronic Energy	-380.96263313	Eh
One Electron Energy	-594.26377502	Eh
Two Electron Energy	213.30114188	Eh
Potential Energy	-497.52164527	Eh
Kinetic Energy	248.44690636	Eh
Virial Ratio	2.00252703
MP2 Energy	-249.49784516	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.30371	-0.20304	0.10067
y	-3.70150	2.47246	-1.22904
z	2.44892	-1.63597	0.81296
μ [Debye]			3.75428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-249.07473891	Eh
Dispersion correction	-0.00231765	Eh
Final Single Point Energy	-249.50016281	Eh
Nuclear Repulsion	131.88789422	Eh
MP2 Energy	-249.49784516	Eh

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