Se_14_P_1_14_F_1_P_1_14_F_1_sp_orca

Title:	Se_14_P_1_14_F_1_P_1_14_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487824
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H8FN2Se
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

14
Se_14_P_1_14_F_1_P_1_14_F_1_sp_orca
C	2.320884	-1.247590	0.129677
N	0.854382	-1.142723	0.067703
Se	0.128471	0.395572	-0.289675
F	0.010469	1.110452	1.282410
N	-1.517642	-0.069140	-0.591858
C	-2.307888	-0.970845	0.249483
H	2.729420	-0.907942	1.079772
H	2.573422	-2.294328	-0.017244
H	2.778321	-0.689091	-0.685299
H	0.352389	-1.771025	0.687976
H	-2.037156	0.643610	-1.093102
H	-1.892254	-1.976277	0.229326
H	-3.299472	-1.031210	-0.190151
H	-2.404128	-0.617123	1.275239

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	N2	1.471552
C1	H8	1.086748
C1	H7	1.088551
C1	H9	1.088740
N2	Se3	1.738107
N2	H10	1.015627
Se3	N5	1.736940
Se3	F4	1.731020
N5	H11	1.014472
N5	C6	1.464724
C6	H14	1.089292
C6	H12	1.088141
C6	H13	1.086352

Total SCF energy

	Value	Units
Total Energy	-2690.17511148	Eh
Nuclear Repulsion	529.49768600	Eh
Electronic Energy	-3219.67279748	Eh
One Electron Energy	-4775.85021835	Eh
Two Electron Energy	1556.17742087	Eh
Potential Energy	-5377.95879061	Eh
Kinetic Energy	2687.78367913	Eh
Virial Ratio	2.00088974
MP2 Energy	-2690.98363142	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.46029	2.13642	-0.32387
y	-13.21401	12.30042	-0.91359
z	2.99589	-3.41940	-0.42351
μ [Debye]			2.68866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2690.17511148	Eh
Dispersion correction	-0.00836899	Eh
Final Single Point Energy	-2690.99200041	Eh
Nuclear Repulsion	529.497686	Eh
MP2 Energy	-2690.98363142	Eh

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