Se_3_P_1_3_F_P_1_3_F_opt_orca

Title:	Se_3_P_1_3_F_P_1_3_F_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488162
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H6F2Se
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

11
Se_3_P_1_3_F_P_1_3_F_opt_orca
C	-1.347764	0.199600	-0.207464
Se	0.174401	0.305294	0.983930
F	-1.053733	-0.082610	2.314716
F	0.670512	-1.325908	1.346530
C	1.424709	0.117004	-0.574890
H	-1.117003	0.681336	-1.155476
H	-2.211260	0.655939	0.267548
H	-1.552103	-0.857543	-0.384125
H	2.438849	-0.047115	-0.209319
H	1.411980	1.055583	-1.135491
H	1.161512	-0.701682	-1.246058

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	Se2	1.935866
C1	H7	1.086051
C1	H6	1.088139
C1	H8	1.091107
Se2	C5	2.007148
Se2	F4	1.743108
Se2	F3	1.851965
C5	H9	1.090439
C5	H10	1.093328
C5	H11	1.090865

Total SCF energy

	Value	Units
Total Energy	-2679.36310930	Eh
Nuclear Repulsion	441.06854521	Eh
Electronic Energy	-3120.43165451	Eh
One Electron Energy	-4606.38086076	Eh
Two Electron Energy	1485.94920625	Eh
Potential Energy	-5355.13736740	Eh
Kinetic Energy	2675.77425811	Eh
Virial Ratio	2.00134124

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.98099	1.10828	0.12729
y	-1.01171	1.64525	0.63354
z	-11.20584	9.79458	-1.41126
μ [Debye]			3.94531

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2679.3631093	Eh
Dispersion correction	-0.00434959	Eh
Final Single Point Energy	-2679.33596063	Eh
Nuclear Repulsion	441.06854521	Eh

Report data

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