Si_28_P_1_28_F_1_P_1_28_F_1_sp_orca

Title:	Si_28_P_1_28_F_1_P_1_28_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488496
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C4H4F3N2Si
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

14
Si_28_P_1_28_F_1_P_1_28_F_1_sp_orca
F	1.243129	-1.386829	-1.545125
N	1.696449	-0.507894	-0.643557
F	2.897334	-0.892511	-0.209080
Si	0.606428	0.229341	0.417689
F	1.305165	1.073548	1.521989
N	-1.015945	0.311186	0.155767
C	-1.803593	-0.565577	-0.631586
C	-3.084949	-0.179124	-0.512039
C	-3.138518	0.964861	0.355590
C	-1.889425	1.253446	0.759169
H	-1.365535	-1.377125	-1.187104
H	-3.924299	-0.657148	-0.990121
H	-4.024577	1.510477	0.636625
H	-1.517348	2.034980	1.401491

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
F1	N2	1.338227
N2	Si4	1.690534
N2	F3	1.333726
Si4	F5	1.555763
Si4	N6	1.645417
N6	C7	1.417402
N6	C10	1.419477
C7	H11	1.076617
C7	C8	1.343693
C8	C9	1.436785
C8	H12	1.077765
C9	C10	1.344020
C9	H13	1.077858
C10	H14	1.077875

Total SCF energy

	Value	Units
Total Energy	-851.53797270	Eh
Nuclear Repulsion	626.51253033	Eh
Electronic Energy	-1478.05050303	Eh
One Electron Energy	-2404.65799217	Eh
Two Electron Energy	926.60748914	Eh
Potential Energy	-1701.52686762	Eh
Kinetic Energy	849.98889493	Eh
Virial Ratio	2.00182247
MP2 Energy	-852.52267714	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-15.23842	14.43200	-0.80642
y	2.52081	-2.26694	0.25387
z	0.05817	0.32151	0.37968
μ [Debye]			2.35570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.5379727	Eh
Dispersion correction	-0.01074582	Eh
Final Single Point Energy	-852.53342297	Eh
Nuclear Repulsion	626.51253033	Eh
MP2 Energy	-852.52267714	Eh

Report data

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