Se_3_P_1_3_F_1_P_1_3_F_1_opt_orca

Title:	Se_3_P_1_3_F_1_P_1_3_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488159
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H6FSe
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

10
Se_3_P_1_3_F_1_P_1_3_F_1_opt_orca
C	-1.461612	-0.236752	0.022940
Se	-0.065452	0.973958	-0.519486
F	-0.001095	1.903659	0.906565
C	1.464127	-0.158295	-0.212824
H	-2.393189	0.324906	0.095739
H	-1.565009	-1.001125	-0.750217
H	-1.211340	-0.695081	0.979044
H	1.430254	-0.575675	0.793132
H	2.372262	0.425512	-0.361161
H	1.430952	-0.961207	-0.953831

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	H5	1.090227
C1	Se2	1.925956
C1	H7	1.089420
C1	H6	1.092121
Se2	F3	1.703557
Se2	C4	1.927602
C4	H9	1.089745
C4	H8	1.089633
C4	H10	1.093096

Total SCF energy

	Value	Units
Total Energy	-2579.46279450	Eh
Nuclear Repulsion	312.86972894	Eh
Electronic Energy	-2892.33252344	Eh
One Electron Energy	-4195.78289919	Eh
Two Electron Energy	1303.45037575	Eh
Potential Energy	-5155.94176996	Eh
Kinetic Energy	2576.47897546	Eh
Virial Ratio	2.00115810

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.51210	-0.49077	0.02133
y	-9.49628	8.13552	-1.36075
z	3.17291	-3.55659	-0.38369
μ [Debye]			3.59404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2579.4627945	Eh
Dispersion correction	-0.00369536	Eh
Final Single Point Energy	-2579.44352366	Eh
Nuclear Repulsion	312.86972894	Eh

Report data

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