Si_34_P_1_34_F_1_P_1_34_F_1_sp_orca

Title:	Si_34_P_1_34_F_1_P_1_34_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488580
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C12H8FOSi
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

23
Si_34_P_1_34_F_1_P_1_34_F_1_sp_orca
F	0.082462	-2.522652	1.615104
Si	0.047122	-1.198594	0.765663
C	-1.440146	-0.489928	0.138661
C	-1.240108	0.695781	-0.600897
C	-2.329402	1.362766	-1.156329
C	-3.595713	0.855462	-0.971770
C	-3.815896	-0.317910	-0.238482
C	-2.751426	-0.983515	0.308895
O	-0.046473	1.271650	-0.831708
C	1.182406	0.893583	-0.435661
C	1.473415	-0.253842	0.335680
C	2.814300	-0.528251	0.681253
C	3.817970	0.310106	0.273978
C	3.508095	1.442090	-0.491101
C	2.211687	1.737247	-0.846708
H	-2.167538	2.269560	-1.723208
H	-4.437901	1.378688	-1.403956
H	-4.820169	-0.694047	-0.106948
H	-2.913398	-1.890880	0.875357
H	3.047416	-1.404269	1.271694
H	4.844224	0.101259	0.539594
H	4.302768	2.101976	-0.811901
H	1.978967	2.612435	-1.438148

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	Si2	1.573508
Si2	C11	1.764016
Si2	C3	1.762755
C3	C4	1.411689
C3	C8	1.411405
C4	C5	1.392816
C4	O9	1.345237
C5	C6	1.376577
C5	H16	1.081585
C6	H17	1.081587
C6	C7	1.401069
C7	H18	1.080437
C7	C8	1.369579
C8	H19	1.081862
O9	C10	1.345337
C10	C15	1.392892
C10	C11	1.412883
C11	C12	1.411628
C12	C13	1.369697
C12	H20	1.081837
C13	C14	1.400984
C13	H21	1.080447
C14	H22	1.081604
C14	C15	1.376317
C15	H23	1.081626

Total SCF energy

	Value	Units
Total Energy	-924.57151136	Eh
Nuclear Repulsion	1019.91113052	Eh
Electronic Energy	-1944.48264188	Eh
One Electron Energy	-3275.20643777	Eh
Two Electron Energy	1330.72379589	Eh
Potential Energy	-1847.27605793	Eh
Kinetic Energy	922.70454658	Eh
Virial Ratio	2.00202336
MP2 Energy	-925.84306288	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.23516	0.24560	0.01043
y	6.62242	-6.53405	0.08837
z	-4.17689	4.12973	-0.04716
μ [Debye]			0.25599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-924.57151136	Eh
Dispersion correction	-0.02338097	Eh
Final Single Point Energy	-925.86644385	Eh
Nuclear Repulsion	1019.91113052	Eh
MP2 Energy	-925.84306288	Eh

Report data

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