Si_19_P_1_19_F_1_P_1_19_F_1_sp_orca

Title:	Si_19_P_1_19_F_1_P_1_19_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488376
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H8FN2Si
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

14
Si_19_P_1_19_F_1_P_1_19_F_1_sp_orca
N	2.219363	0.733026	-0.629180
Si	0.860238	0.010830	-0.051596
F	0.962876	-1.526117	0.234225
N	-0.567638	0.749812	0.246301
C	-1.833906	0.107680	0.674744
C	-2.903214	0.212492	-0.391870
H	3.084399	0.229677	-0.774510
H	2.289965	1.710399	-0.873827
H	-0.655297	1.745363	0.080817
H	-2.146920	0.589145	1.600723
H	-1.629433	-0.934695	0.915584
H	-3.143431	1.249921	-0.625304
H	-2.604651	-0.287719	-1.312493
H	-3.818569	-0.259719	-0.038295

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	H8	1.009997
N1	Si2	1.643895
N1	H7	1.011320
Si2	F3	1.566663
Si2	N4	1.635135
N4	H9	1.013011
N4	C5	1.483014
C5	C6	1.513959
C5	H10	1.089598
C5	H11	1.089201
C6	H12	1.090163
C6	H14	1.088978
C6	H13	1.089448

Total SCF energy

	Value	Units
Total Energy	-578.80519209	Eh
Nuclear Repulsion	315.01681266	Eh
Electronic Energy	-893.82200476	Eh
One Electron Energy	-1411.82819576	Eh
Two Electron Energy	518.00619100	Eh
Potential Energy	-1156.51068257	Eh
Kinetic Energy	577.70549048	Eh
Virial Ratio	2.00190357
MP2 Energy	-579.39183504	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-9.02272	9.89133	0.86861
y	5.21392	-3.99338	1.22054
z	-1.17997	0.86280	-0.31717
μ [Debye]			3.89219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-578.80519209	Eh
Dispersion correction	-0.00773695	Eh
Final Single Point Energy	-579.39957199	Eh
Nuclear Repulsion	315.01681266	Eh
MP2 Energy	-579.39183504	Eh

Report data

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