Se_3_P_1_3_F_1_P_1_3_F_1_sp_orca

Title:	Se_3_P_1_3_F_1_P_1_3_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488160
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H6FSe
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

10
Se_3_P_1_3_F_1_P_1_3_F_1_sp_orca
C	-1.421822	-1.063317	0.228168
Se	-0.025662	0.147393	-0.314258
F	0.038695	1.077094	1.111793
C	1.503918	-0.984860	-0.007596
H	-2.353399	-0.501659	0.300967
H	-1.525219	-1.827690	-0.544989
H	-1.171550	-1.521646	1.184272
H	1.470044	-1.402240	0.998360
H	2.412052	-0.401053	-0.155932
H	1.470742	-1.787772	-0.748602

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	1.927603
C4	H9	1.089744
C4	H8	1.089633
C4	H10	1.093096

Total SCF energy

	Value	Units
Total Energy	-2579.76138580	Eh
Nuclear Repulsion	312.87466362	Eh
Electronic Energy	-2892.63604943	Eh
One Electron Energy	-4196.62452921	Eh
Two Electron Energy	1303.98847978	Eh
Potential Energy	-5157.39955059	Eh
Kinetic Energy	2577.63816478	Eh
Virial Ratio	2.00082371
MP2 Energy	-2580.34640837	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.51210	-0.49131	0.02079
y	-9.49628	8.03667	-1.45960
z	3.17291	-3.62904	-0.45613
μ [Debye]			3.88732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2579.7613858	Eh
Dispersion correction	-0.00567809	Eh
Final Single Point Energy	-2580.35208646	Eh
Nuclear Repulsion	312.87466362	Eh
MP2 Energy	-2580.34640837	Eh

Report data

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