C_36_P_1_36_F_1_P_1_36_F_1_opt_orca

Title:	C_36_P_1_36_F_1_P_1_36_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487127
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	CH4FP2
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

8
C_36_P_1_36_F_1_P_1_36_F_1_opt_orca
P	-1.499369	0.541161	-0.298752
C	-0.034054	-0.033149	0.522753
F	-0.116720	-0.118626	1.810431
P	1.527529	-0.509314	-0.174223
H	-1.328782	-0.098877	-1.537288
H	-2.461158	-0.269832	0.329840
H	1.514857	0.291848	-1.327806
H	2.397798	0.196889	0.675043

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	1.406370
C2	P4	1.775120
C2	F3	1.293157
P4	H8	1.406180
P4	H7	1.404555

Total SCF energy

	Value	Units
Total Energy	-821.61963162	Eh
Nuclear Repulsion	211.55028183	Eh
Electronic Energy	-1033.16991345	Eh
One Electron Energy	-1546.00866222	Eh
Two Electron Energy	512.83874877	Eh
Potential Energy	-1641.52266973	Eh
Kinetic Energy	819.90303810	Eh
Virial Ratio	2.00209365

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.21558	-0.16012	0.05547
y	0.21061	-0.15873	0.05188
z	-3.25877	2.44838	-0.81038
μ [Debye]			2.06886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-821.61963162	Eh
Dispersion correction	-0.00344853	Eh
Final Single Point Energy	-821.61431366	Eh
Nuclear Repulsion	211.55028183	Eh

Report data

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