Si_14_P_1_14_F_1_P_1_14_F_1_sp_orca

Title:	Si_14_P_1_14_F_1_P_1_14_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488316
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H8FN2Si
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

14
Si_14_P_1_14_F_1_P_1_14_F_1_sp_orca
C	-2.757620	-0.386781	-0.190938
N	-1.543802	-0.111272	0.594334
Si	-0.003843	-0.005090	0.038138
F	0.219528	-0.274302	-1.490464
N	1.329910	0.362629	0.920008
C	2.710692	0.478280	0.424377
H	-3.227148	-1.303432	0.157678
H	-2.516852	-0.504123	-1.243706
H	-3.456837	0.439829	-0.090550
H	-1.722358	0.029640	1.580227
H	1.236845	0.539262	1.911800
H	2.749729	0.313885	-0.648689
H	3.343944	-0.261201	0.908267
H	3.093448	1.474966	0.630159

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	1.471704
C1	H7	1.087308
C1	H8	1.086305
C1	H9	1.087321
N2	Si3	1.640763
N2	H10	1.011792
Si3	F4	1.568118
Si3	N5	1.640673
N5	C6	1.471592
N5	H11	1.011688
C6	H14	1.087305
C6	H13	1.087194
C6	H12	1.086287

Total SCF energy

	Value	Units
Total Energy	-578.79233191	Eh
Nuclear Repulsion	318.05816039	Eh
Electronic Energy	-896.85049231	Eh
One Electron Energy	-1417.80983899	Eh
Two Electron Energy	520.95934668	Eh
Potential Energy	-1156.49752286	Eh
Kinetic Energy	577.70519094	Eh
Virial Ratio	2.00188183
MP2 Energy	-579.378046	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.67271	0.49151	-0.18120
y	0.93957	-0.72104	0.21854
z	4.39408	-3.17328	1.22080
μ [Debye]			3.18583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-578.79233191	Eh
Dispersion correction	-0.00781726	Eh
Final Single Point Energy	-579.38586326	Eh
Nuclear Repulsion	318.05816039	Eh
MP2 Energy	-579.378046	Eh

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