Si_21_P_1_21_F_1_P_1_21_F_1_sp_orca

Title:	Si_21_P_1_21_F_1_P_1_21_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488412
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C6H16FN2Si
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

26
Si_21_P_1_21_F_1_P_1_21_F_1_sp_orca
N	1.701573	0.457641	-0.046803
C	3.051143	0.085465	0.428978
C	3.875695	-0.559778	-0.665550
Si	0.267303	-0.210667	0.398596
F	0.363905	-1.343628	1.485802
N	-1.215763	0.200611	-0.170462
C	-2.458289	-0.502933	0.214098
C	-2.900921	-1.509926	-0.829579
C	-1.379105	1.323013	-1.115958
C	-1.760856	2.619311	-0.427502
H	1.711545	1.173482	-0.761579
H	3.529820	0.991072	0.801716
H	2.948489	-0.585932	1.280153
H	4.870559	-0.792016	-0.288347
H	3.424356	-1.488838	-1.011922
H	3.999130	0.102628	-1.522501
H	-3.223909	0.258011	0.373475
H	-2.317603	-0.992344	1.177891
H	-3.066306	-1.052214	-1.804480
H	-2.171801	-2.311312	-0.948689
H	-3.842548	-1.964350	-0.524354
H	-2.136684	1.031357	-1.844644
H	-0.462644	1.454260	-1.696580
H	-0.981415	2.960498	0.254230
H	-1.916689	3.400421	-1.170640
H	-2.686591	2.524036	0.138521

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C2	1.478588
N1	H11	1.011648
N1	Si4	1.643821
C2	H12	1.090041
C2	H13	1.088949
C2	C3	1.514667
C3	H14	1.089023
C3	H15	1.089419
C3	H16	1.090130
Si4	F5	1.573197
Si4	N6	1.640872
N6	C9	1.476628
N6	C7	1.478760
C7	H18	1.090052
C7	C8	1.516318
C7	H17	1.091151
C8	H21	1.089185
C8	H20	1.089965
C8	H19	1.089626
C9	C10	1.516606
C9	H22	1.090859
C9	H23	1.092817
C10	H24	1.090273
C10	H26	1.089240
C10	H25	1.089344

Total SCF energy

	Value	Units
Total Energy	-735.54172085	Eh
Nuclear Repulsion	675.95749186	Eh
Electronic Energy	-1411.49921271	Eh
One Electron Energy	-2336.99921765	Eh
Two Electron Energy	925.50000494	Eh
Potential Energy	-1469.56244122	Eh
Kinetic Energy	734.02072037	Eh
Virial Ratio	2.00207215
MP2 Energy	-736.49500498	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.52840	2.75614	0.22774
y	5.67807	-5.06394	0.61413
z	-8.48152	8.04517	-0.43635
μ [Debye]			2.00048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-735.54172085	Eh
Dispersion correction	-0.01597421	Eh
Final Single Point Energy	-736.51097919	Eh
Nuclear Repulsion	675.95749186	Eh
MP2 Energy	-736.49500498	Eh

Report data

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