Se_13_P_1_13_F_P_1_13_F_opt_orca

Title:	Se_13_P_1_13_F_P_1_13_F_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487814
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	CH6F2N2Se
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

12
Se_13_P_1_13_F_P_1_13_F_opt_orca
N	-1.746089	0.128670	-0.546568
Se	-0.819712	0.442612	0.982041
F	-0.157370	1.890575	0.120029
F	-1.454848	-1.167719	1.561219
N	0.767282	-0.385773	0.758849
C	1.635833	-0.063215	-0.361117
H	-2.560228	-0.451676	-0.399876
H	-1.957190	0.976689	-1.054890
H	0.616376	-1.380351	0.867897
H	2.088152	0.916326	-0.238365
H	2.440712	-0.797364	-0.351863
H	1.147079	-0.108875	-1.337357

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	Se2	1.814767
N1	H7	1.010516
N1	H8	1.010985
Se2	F3	1.810624
Se2	F4	1.825380
Se2	N5	1.804047
N5	H9	1.011854
N5	C6	1.453530
C6	H12	1.092708
C6	H10	1.085892
C6	H11	1.089445

Total SCF energy

	Value	Units
Total Energy	-2750.63836733	Eh
Nuclear Repulsion	564.84631569	Eh
Electronic Energy	-3315.48468302	Eh
One Electron Energy	-4950.88918165	Eh
Two Electron Energy	1635.40449864	Eh
Potential Energy	-5497.28256120	Eh
Kinetic Energy	2746.64419387	Eh
Virial Ratio	2.00145420

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.09235	-8.35291	-0.26055
y	-4.28427	4.13466	-0.14960
z	-9.80830	9.23009	-0.57821
μ [Debye]			1.65626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2750.63836733	Eh
Dispersion correction	-0.00525217	Eh
Final Single Point Energy	-2750.60198234	Eh
Nuclear Repulsion	564.84631569	Eh

Report data

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