Se_3_R_1_3_R_1_3_opt_orca

Title:	Se_3_R_1_3_R_1_3_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488168
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H6Se
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

9
Se_3_R_1_3_R_1_3_opt_orca
C	-1.472950	0.026175	-0.286978
Se	0.121361	-0.043135	-1.223167
C	1.464824	-0.035068	0.048264
H	-1.404107	0.036945	0.801886
H	-2.058367	0.896583	-0.695613
H	-2.131849	-0.794084	-0.681661
H	2.161834	0.810188	-0.212930
H	1.154632	-0.016705	1.094212
H	2.164523	-0.880800	-0.192913

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
C1	Se2	1.850157
C1	H4	1.091091
C1	H6	1.123720
C1	H5	1.125747
Se2	C3	1.849728
C3	H8	1.091129
C3	H9	1.123836
C3	H7	1.126278

Total SCF energy

	Value	Units
Total Energy	-2479.18164950	Eh
Nuclear Repulsion	192.56284431	Eh
Electronic Energy	-2671.74449381	Eh
One Electron Energy	-3804.34963434	Eh
Two Electron Energy	1132.60514053	Eh
Potential Energy	-4956.09145726	Eh
Kinetic Energy	2476.90980776	Eh
Virial Ratio	2.00091721

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-0.95444	0.82604	-0.12840
y	0.34482	-0.27917	0.06564
z	8.44510	-7.28319	1.16191
μ [Debye]			2.97599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2479.1816495	Eh
Dispersion correction	-0.00300701	Eh
Final Single Point Energy	-2479.16496417	Eh
Nuclear Repulsion	192.56284431	Eh

Report data

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