Se_36_P_1_36_F_1_P_1_36_F_1_opt_orca

Title:	Se_36_P_1_36_F_1_P_1_36_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488111
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	H4FP2Se
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

8
Se_36_P_1_36_F_1_P_1_36_F_1_opt_orca
P	-1.578895	0.607757	0.621613
Se	-0.136869	-0.340489	-0.945596
F	-0.190347	1.004378	-2.005071
P	1.811483	0.334448	0.129439
H	-1.374126	-0.471185	1.520102
H	-2.719913	0.012325	0.034756
H	2.614728	-0.597410	-0.568334
H	1.574040	-0.549826	1.213091

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	Se2	2.331256
P1	H5	1.418918
P1	H6	1.414518
Se2	P4	2.325364
Se2	F3	1.712897
P4	H8	1.418669
P4	H7	1.414372

Total SCF energy

	Value	Units
Total Energy	-3184.09757759	Eh
Nuclear Repulsion	471.20690825	Eh
Electronic Energy	-3655.30448584	Eh
One Electron Energy	-5350.58996763	Eh
Two Electron Energy	1695.28548179	Eh
Potential Energy	-6364.96849016	Eh
Kinetic Energy	3180.87091257	Eh
Virial Ratio	2.00101440

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.06357	-1.01101	0.05257
y	1.33827	-2.31323	-0.97497
z	8.05453	-6.86786	1.18668
μ [Debye]			3.90604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3184.09757759	Eh
Dispersion correction	-0.00396068	Eh
Final Single Point Energy	-3184.08917203	Eh
Nuclear Repulsion	471.20690825	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License