Se_28_R_1_28_R_1_28_opt_orca

Title:	Se_28_R_1_28_R_1_28_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488012
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C4H4F2N2Se
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

13
Se_28_R_1_28_R_1_28_opt_orca
F	3.496679	-0.384393	-1.433741
N	2.617794	-0.686583	-0.479592
Se	1.810978	1.072236	0.025716
N	0.146671	0.376759	-0.034192
C	-0.351333	-0.796559	-0.285507
C	-1.796873	-0.686450	-0.140353
C	-2.137855	0.631447	0.223788
C	-0.982235	1.320055	0.292366
F	3.365961	-1.037574	0.567805
H	0.219313	-1.677047	-0.549713
H	-2.482279	-1.514410	-0.297978
H	-3.130586	1.022048	0.403016
H	-0.776335	2.360471	0.523185

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
F1	N2	1.331975
N2	F9	1.334162
N2	Se3	1.999933
Se3	N4	1.804770
N4	C5	1.299170
N4	C8	1.506943
C5	H10	1.081989
C5	C6	1.456976
C6	C7	1.409156
C6	H11	1.086345
C7	H12	1.081761
C7	C8	1.346975
C8	H13	1.085421

Total SCF energy

	Value	Units
Total Energy	-2862.49218551	Eh
Nuclear Repulsion	732.16884268	Eh
Electronic Energy	-3594.66102819	Eh
One Electron Energy	-5397.08210950	Eh
Two Electron Energy	1802.42108131	Eh
Potential Energy	-5720.49004192	Eh
Kinetic Energy	2857.99785641	Eh
Virial Ratio	2.00157254

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-20.44876	15.82315	-4.62560
y	-7.02178	6.99695	-0.02483
z	-0.26091	0.54208	0.28117
μ [Debye]			11.77922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2862.49218551	Eh
Dispersion correction	-0.00696278	Eh
Final Single Point Energy	-2862.47027017	Eh
Nuclear Repulsion	732.16884268	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License