Se_19_P_1_19_F_1_P_1_19_F_1_opt_orca

Title:	Se_19_P_1_19_F_1_P_1_19_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487883
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H8FN2Se
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

14
Se_19_P_1_19_F_1_P_1_19_F_1_opt_orca
N	2.279265	-0.540666	0.731185
Se	1.892298	-0.104765	-0.913789
F	2.189314	1.596013	-0.879237
N	0.166183	-0.209151	-0.861872
C	-0.708903	0.219915	0.248064
C	-2.139258	-0.165841	-0.073318
H	3.244500	-0.810662	0.889859
H	1.884215	-0.012462	1.503230
H	-0.259115	-0.202369	-1.785106
H	-0.625315	1.296656	0.406993
H	-0.390964	-0.299073	1.152817
H	-2.782102	0.132461	0.752856
H	-2.506522	0.341241	-0.965813
H	-2.243597	-1.241298	-0.205968

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	Se2	1.745191
N1	H7	1.014768
N1	H8	1.015440
Se2	F3	1.726864
Se2	N4	1.730048
N4	H9	1.016506
N4	C5	1.477102
C5	H10	1.091612
C5	C6	1.515919
C5	H11	1.090418
C6	H12	1.088483
C6	H14	1.088619
C6	H13	1.090212

Total SCF energy

	Value	Units
Total Energy	-2689.93885228	Eh
Nuclear Repulsion	515.79617497	Eh
Electronic Energy	-3205.73502725	Eh
One Electron Energy	-4747.85588445	Eh
Two Electron Energy	1542.12085721	Eh
Potential Energy	-5376.08107647	Eh
Kinetic Energy	2686.14222419	Eh
Virial Ratio	2.00141341

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-20.55066	20.34414	-0.20652
y	-0.88492	0.38827	-0.49665
z	9.82403	-9.23883	0.58521
μ [Debye]			2.02034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2689.93885228	Eh
Dispersion correction	-0.00631157	Eh
Final Single Point Energy	-2689.91241493	Eh
Nuclear Repulsion	515.79617497	Eh

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