Si_4_P_1_4_O_P_1_4_O_opt_orca

Title:	Si_4_P_1_4_O_P_1_4_O_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488691
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C6H6OSi
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

14
Si_4_P_1_4_O_P_1_4_O_opt_orca
Si	2.586777	0.008022	-0.415568
C	0.774364	0.006403	-0.111761
C	0.070456	1.213355	-0.070612
C	-1.297587	1.216928	0.140038
C	-1.975197	0.015942	0.307441
C	-1.288601	-1.189526	0.270173
C	0.081913	-1.192751	0.063002
O	3.433886	1.245181	-0.679310
H	3.105112	-1.384316	-0.374625
H	0.602040	2.147170	-0.205618
H	-1.838705	2.153110	0.172449
H	-3.045430	0.020364	0.467895
H	-1.821605	-2.121791	0.401212
H	0.612577	-2.138193	0.035182

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Si1	O8	1.522405
Si1	C2	1.837700
Si1	H9	1.486255
C2	C7	1.395708
C2	C3	1.397824
C3	C4	1.384170
C3	H10	1.082968
C4	H11	1.081802
C4	C5	1.389081
C5	H12	1.082203
C5	C6	1.387788
C6	C7	1.386088
C6	H13	1.081842
C7	H14	1.084545

Total SCF energy

	Value	Units
Total Energy	-595.93940227	Eh
Nuclear Repulsion	383.06864923	Eh
Electronic Energy	-979.00805150	Eh
One Electron Energy	-1576.83356613	Eh
Two Electron Energy	597.82551463	Eh
Potential Energy	-1189.01161728	Eh
Kinetic Energy	593.07221501	Eh
Virial Ratio	2.00483447

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.06257	4.48208	-1.58049
y	-2.12261	1.07484	-1.04777
z	1.15852	-0.79642	0.36210
μ [Debye]			4.90698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-595.93940227	Eh
Dispersion correction	-0.00821351	Eh
Final Single Point Energy	-595.93057992	Eh
Nuclear Repulsion	383.06864923	Eh

Report data

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