Se_27_P_1_27_F_1_P_1_27_F_1_opt_orca

Title:	Se_27_P_1_27_F_1_P_1_27_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487991
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C4H6FN2Se
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

14
Se_27_P_1_27_F_1_P_1_27_F_1_opt_orca
N	2.442261	0.058946	0.483452
Se	1.720522	-0.768542	-0.860239
F	2.089975	0.267068	-2.172194
N	0.040056	-0.320238	-0.669437
C	-0.498505	0.953667	-0.463967
C	-1.829417	0.788940	-0.293192
C	-2.134825	-0.604912	-0.389616
C	-0.988149	-1.276646	-0.623271
H	2.079064	0.946493	0.818127
H	3.428030	-0.099653	0.667193
H	0.096509	1.850735	-0.520303
H	-2.536212	1.587024	-0.133502
H	-3.110605	-1.053340	-0.302192
H	-0.798803	-2.329640	-0.759358

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	H10	1.015212
N1	Se2	1.735266
N1	H9	1.015706
Se2	N4	1.749671
Se2	F3	1.711785
N4	C5	1.398249
N4	C8	1.405010
C5	C6	1.351897
C5	H11	1.077936
C6	C7	1.430173
C6	H12	1.077960
C7	C8	1.349328
C7	H13	1.077440
C8	H14	1.078503

Total SCF energy

	Value	Units
Total Energy	-2764.73609775	Eh
Nuclear Repulsion	670.83123805	Eh
Electronic Energy	-3435.56733580	Eh
One Electron Energy	-5155.22628406	Eh
Two Electron Energy	1719.65894826	Eh
Potential Energy	-5525.13812269	Eh
Kinetic Energy	2760.40202494	Eh
Virial Ratio	2.00157009

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-15.95464	16.73869	0.78405
y	6.64505	-6.60862	0.03642
z	6.51946	-5.51069	1.00876
μ [Debye]			3.24879

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2764.73609775	Eh
Dispersion correction	-0.0076758	Eh
Final Single Point Energy	-2764.71435348	Eh
Nuclear Repulsion	670.83123805	Eh

Report data

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