Si_27_P_1_27_F_1_P_1_27_F_1_sp_orca

Title:	Si_27_P_1_27_F_1_P_1_27_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488484
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C4H6FN2Si
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

14
Si_27_P_1_27_F_1_P_1_27_F_1_sp_orca
N	2.393596	-0.694325	-0.608792
Si	1.202706	0.119223	0.168823
F	1.632042	1.167563	1.246321
N	-0.420942	-0.077025	-0.094035
C	-1.020227	-0.842982	-1.114494
C	-2.356420	-0.737846	-0.982286
C	-2.630330	0.105849	0.144257
C	-1.456159	0.501907	0.671321
H	2.234972	-1.437323	-1.275709
H	3.376409	-0.512322	-0.448965
H	-0.433514	-1.375143	-1.845244
H	-3.086185	-1.206440	-1.622068
H	-3.604670	0.382184	0.512438
H	-1.242799	1.134043	1.517480

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	1.012221
N1	H9	1.010933
N1	Si2	1.638525
Si2	N4	1.656454
Si2	F3	1.563441
N4	C5	1.409670
N4	C8	1.411597
C5	H11	1.077693
C5	C6	1.346827
C6	C7	1.433857
C6	H12	1.077710
C7	C8	1.346602
C7	H13	1.077616
C8	H14	1.077545

Total SCF energy

	Value	Units
Total Energy	-653.57803913	Eh
Nuclear Repulsion	435.04036426	Eh
Electronic Energy	-1088.61840339	Eh
One Electron Energy	-1749.59359780	Eh
Two Electron Energy	660.97519441	Eh
Potential Energy	-1305.88043986	Eh
Kinetic Energy	652.30240073	Eh
Virial Ratio	2.00195559
MP2 Energy	-654.30492274	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.15513	5.63512	1.47999
y	-3.92139	3.24401	-0.67737
z	-4.13478	3.52061	-0.61417
μ [Debye]			4.42186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-653.57803913	Eh
Dispersion correction	-0.01058812	Eh
Final Single Point Energy	-654.31551086	Eh
Nuclear Repulsion	435.04036426	Eh
MP2 Energy	-654.30492274	Eh

Report data

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