C_36_P_1_36_F_1_P_1_36_F_1_sp_orca

Title:	C_36_P_1_36_F_1_P_1_36_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487128
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	CH4FP2
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

8
C_36_P_1_36_F_1_P_1_36_F_1_sp_orca
P	-1.482557	0.557085	-0.547742
C	-0.017242	-0.017225	0.273763
F	-0.099908	-0.102702	1.561441
P	1.544341	-0.493390	-0.423213
H	-1.311970	-0.082953	-1.786278
H	-2.444345	-0.253908	0.080850
H	1.531669	0.307771	-1.576796
H	2.414611	0.212813	0.426053

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
P1	C2	1.775345
P1	H5	1.404536
P1	H6	1.406369
C2	P4	1.775120
C2	F3	1.293157
P4	H8	1.406181
P4	H7	1.404554

Total SCF energy

	Value	Units
Total Energy	-821.89120958	Eh
Nuclear Repulsion	211.52746263	Eh
Electronic Energy	-1033.41867221	Eh
One Electron Energy	-1546.54077508	Eh
Two Electron Energy	513.12210286	Eh
Potential Energy	-1642.96924556	Eh
Kinetic Energy	821.07803598	Eh
Virial Ratio	2.00099037
MP2 Energy	-822.26639914	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.21558	-0.15746	0.05813
y	0.21061	-0.15551	0.05510
z	-3.25877	2.40409	-0.85467
μ [Debye]			2.18193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-821.89120958	Eh
Dispersion correction	-0.00596108	Eh
Final Single Point Energy	-822.27236021	Eh
Nuclear Repulsion	211.52746263	Eh
MP2 Energy	-822.26639914	Eh

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