Si_28_P_1_28_O_P_1_28_O_opt_orca

Title:	Si_28_P_1_28_O_P_1_28_O_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488501
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C4H4F2N2OSi
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

14
Si_28_P_1_28_O_P_1_28_O_opt_orca
F	3.715257	1.097828	-0.076742
N	2.355251	1.126780	-0.202817
F	2.131794	1.069983	-1.578131
Si	1.709422	-0.458166	0.370124
N	0.020697	-0.225871	0.367669
C	-0.720389	0.890003	-0.006494
C	-2.035774	0.590784	0.120470
C	-2.132509	-0.753823	0.591139
C	-0.871966	-1.228909	0.733933
O	2.478252	-1.680195	0.810150
H	-0.244333	1.802219	-0.322644
H	-2.854038	1.256921	-0.098320
H	-3.038184	-1.298849	0.799892
H	-0.513379	-2.188805	1.066972

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	N2	1.366144
N2	F3	1.394506
N2	Si4	1.804830
Si4	O10	1.509330
Si4	N5	1.704629
N5	C6	1.390820
N5	C9	1.391791
C6	H11	1.076438
C6	C7	1.354950
C7	C8	1.427885
C7	H12	1.077573
C8	H13	1.077441
C8	C9	1.354646
C9	H14	1.077451

Total SCF energy

	Value	Units
Total Energy	-827.15839061	Eh
Nuclear Repulsion	614.22984973	Eh
Electronic Energy	-1441.38824033	Eh
One Electron Energy	-2360.54769811	Eh
Two Electron Energy	919.15945777	Eh
Potential Energy	-1650.25874440	Eh
Kinetic Energy	823.10035379	Eh
Virial Ratio	2.00493018

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.50279	12.36751	-1.13528
y	-2.49185	3.05009	0.55824
z	2.73219	-2.81172	-0.07952
μ [Debye]			3.22198

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-827.15839061	Eh
Dispersion correction	-0.00767426	Eh
Final Single Point Energy	-827.14043738	Eh
Nuclear Repulsion	614.22984973	Eh

Report data

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