Si_38_P_1_38_F_P_1_38_F_sp_orca

Title:	Si_38_P_1_38_F_P_1_38_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488631
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C8H20F2P2Si
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

33
Si_38_P_1_38_F_P_1_38_F_sp_orca
C	-1.911808	0.173051	2.546251
C	-2.585022	0.160988	1.180124
P	-1.558033	0.997582	-0.137855
C	-2.655047	0.801860	-1.634713
C	-3.770336	1.840689	-1.631666
Si	-0.058737	-0.617574	-0.558613
F	-0.732141	-2.085952	-0.667910
F	0.536308	-0.336363	-2.039937
P	1.524324	-0.721147	1.018680
C	1.808161	1.101030	1.310915
C	2.239399	1.965131	0.137396
C	3.006043	-1.219117	0.000905
C	4.285586	-1.139853	0.823831
H	-1.644135	1.185998	2.848257
H	-1.002038	-0.430285	2.562485
H	-2.578298	-0.233406	3.307240
H	-3.519007	0.725667	1.233105
H	-2.851996	-0.856116	0.887279
H	-2.028772	0.933217	-2.519201
H	-3.068775	-0.207383	-1.686237
H	-4.427370	1.729447	-0.768466
H	-4.391366	1.746789	-2.523297
H	-3.366759	2.852958	-1.609694
H	2.544273	1.163454	2.116339
H	0.880480	1.487126	1.741078
H	2.419575	2.989741	0.466132
H	1.477119	2.007688	-0.640919
H	3.161321	1.606694	-0.320572
H	3.093801	-0.619730	-0.905798
H	2.834037	-2.248474	-0.320973
H	4.502022	-0.117600	1.137003
H	4.220242	-1.753064	1.722910
H	5.140648	-1.487929	0.243458

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	H15	1.091769
C1	H16	1.090193
C1	C2	1.523045
C1	H14	1.090375
C2	H17	1.092702
C2	H18	1.091574
C2	P3	1.868600
P3	C4	1.866100
C4	C5	1.524154
C4	H19	1.091693
C4	H20	1.091969
C5	H23	1.089975
C5	H22	1.090643
C5	H21	1.090497
Si6	F8	1.620950
Si6	F7	1.619121
P9	C12	1.865297
P9	C10	1.867162
C10	H24	1.092916
C10	H25	1.093024
C10	C11	1.519797
C11	H26	1.091035
C11	H28	1.090024
C11	H27	1.090255
C12	H29	1.090448
C12	H30	1.092139
C12	C13	1.523391
C13	H31	1.090836
C13	H33	1.090468
C13	H32	1.090248

Total SCF energy

	Value	Units
Total Energy	-1486.81692291	Eh
Nuclear Repulsion	1281.75271853	Eh
Electronic Energy	-2768.56964144	Eh
One Electron Energy	-4603.01987536	Eh
Two Electron Energy	1834.45023393	Eh
Potential Energy	-2971.54462195	Eh
Kinetic Energy	1484.72769905	Eh
Virial Ratio	2.00140714
MP2 Energy	-1488.0557316	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.52365	-1.55683	-0.03318
y	11.85959	-11.33422	0.52537
z	8.29279	-7.98929	0.30350
μ [Debye]			1.54449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1486.81692291	Eh
Dispersion correction	-0.03025972	Eh
Final Single Point Energy	-1488.08599132	Eh
Nuclear Repulsion	1281.75271853	Eh
MP2 Energy	-1488.0557316	Eh

Report data

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