Se_12_P_1_12_F_1_P_1_12_F_1_sp_orca

Title:	Se_12_P_1_12_F_1_P_1_12_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487800
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	H4FN2Se
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

8
Se_12_P_1_12_F_1_P_1_12_F_1_sp_orca
N	-1.359657	-0.877343	0.228138
Se	0.065124	0.112951	0.288310
F	-0.158738	1.146580	-1.064657
N	1.241932	-1.010294	-0.321446
H	-2.165105	-0.535904	0.743091
H	-1.598752	-1.414455	-0.600473
H	2.213427	-0.748912	-0.184937
H	1.076727	-1.529370	-1.179184

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	Se2	1.736175
N1	H5	1.015137
N1	H6	1.015998
Se2	N4	1.737342
Se2	F3	1.717272
N4	H7	1.015262
N4	H8	1.016094

Total SCF energy

	Value	Units
Total Energy	-2611.81062582	Eh
Nuclear Repulsion	330.62837461	Eh
Electronic Energy	-2942.43900042	Eh
One Electron Energy	-4276.19735061	Eh
Two Electron Energy	1333.75835018	Eh
Potential Energy	-5221.41570479	Eh
Kinetic Energy	2609.60507897	Eh
Virial Ratio	2.00084516
MP2 Energy	-2612.43611666	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.96794	0.92179	-0.04615
y	-6.20199	5.15367	-1.04832
z	-3.12599	3.20231	0.07632
μ [Debye]			2.67425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2611.81062582	Eh
Dispersion correction	-0.0043844	Eh
Final Single Point Energy	-2612.44050106	Eh
Nuclear Repulsion	330.62837461	Eh
MP2 Energy	-2612.43611666	Eh

Report data

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