Se_36_P_1_36_F_1_P_1_36_F_1_sp_orca

Title:	Se_36_P_1_36_F_1_P_1_36_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488112
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	H4FP2Se
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

8
Se_36_P_1_36_F_1_P_1_36_F_1_sp_orca
P	-1.535440	0.487215	1.153995
Se	-0.093414	-0.461031	-0.413214
F	-0.146892	0.883836	-1.472689
P	1.854937	0.213906	0.661820
H	-1.330671	-0.591727	2.052484
H	-2.676458	-0.108217	0.567137
H	2.658183	-0.717952	-0.035953
H	1.617494	-0.670368	1.745473

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	1.414519
Se2	P4	2.325362
Se2	F3	1.712897
P4	H8	1.418670
P4	H7	1.414373

Total SCF energy

	Value	Units
Total Energy	-3184.74416149	Eh
Nuclear Repulsion	471.19857470	Eh
Electronic Energy	-3655.94273619	Eh
One Electron Energy	-5351.89345626	Eh
Two Electron Energy	1695.95072006	Eh
Potential Energy	-6367.13008608	Eh
Kinetic Energy	3182.38592459	Eh
Virial Ratio	2.00074103
MP2 Energy	-3185.31072554	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.06357	-0.97189	0.09168
y	1.33827	-2.13459	-0.79632
z	8.05453	-6.76283	1.29170
μ [Debye]			3.86406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3184.74416149	Eh
Dispersion correction	-0.01011856	Eh
Final Single Point Energy	-3185.3208441	Eh
Nuclear Repulsion	471.1985747	Eh
MP2 Energy	-3185.31072554	Eh

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