Si_18_P_1_18_F_P_1_18_F_sp_orca

Title:	Si_18_P_1_18_F_P_1_18_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488367
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C12H28F2N2Si
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

45
Si_18_P_1_18_F_P_1_18_F_sp_orca
N	1.539940	-0.037213	0.599543
C	2.997882	-0.129994	0.607156
C	3.518392	0.641836	1.820778
C	3.576953	0.490133	-0.661314
C	3.428456	-1.596324	0.701488
Si	0.393731	0.107994	-0.647625
F	0.608047	1.473753	-1.486986
F	0.693563	-0.924873	-1.856046
N	-1.192740	0.003076	0.027022
C	-1.956814	1.284347	0.191428
C	-1.040020	2.374139	0.779903
C	-2.524366	1.748949	-1.155949
C	-3.122542	1.230206	1.189029
C	-1.804928	-1.329797	0.294176
C	-0.833361	-2.473900	-0.048559
C	-3.046555	-1.576324	-0.571906
C	-2.127357	-1.539427	1.786810
H	1.133150	-0.176605	1.512001
H	3.228422	1.691620	1.764238
H	4.606254	0.591270	1.883750
H	3.120402	0.231795	2.752731
H	3.289004	1.536580	-0.760758
H	3.256317	-0.040200	-1.558957
H	4.666165	0.443638	-0.632440
H	3.054687	-2.159988	-0.153935
H	3.035956	-2.063431	1.607446
H	4.515499	-1.694257	0.724265
H	-0.238695	2.691269	0.120173
H	-1.628934	3.266282	0.998004
H	-0.599834	2.036684	1.719611
H	-3.045835	2.702552	-1.049712
H	-1.743273	1.888110	-1.900395
H	-3.237675	1.026813	-1.553263
H	-3.898267	0.509432	0.946231
H	-3.603341	2.209081	1.185177
H	-2.782618	1.050364	2.207633
H	-1.292887	-3.412577	0.260004
H	-0.629483	-2.560978	-1.111214
H	0.114642	-2.401755	0.488461
H	-2.789885	-1.502546	-1.629275
H	-3.859421	-0.880999	-0.379048
H	-3.435967	-2.580067	-0.391829
H	-1.269868	-1.265377	2.403808
H	-2.341747	-2.592631	1.972508
H	-2.987410	-0.984210	2.142876

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	Si6	1.700091
N1	C2	1.460911
N1	H18	1.008706
C2	C5	1.531149
C2	C4	1.526072
C2	C3	1.529552
C3	H20	1.090856
C3	H19	1.090562
C3	H21	1.093191
C4	H22	1.089888
C4	H24	1.090586
C4	H23	1.090790
C5	H26	1.092248
C5	H27	1.091683
C5	H25	1.090490
Si6	F7	1.617330
Si6	F8	1.617713
Si6	N9	1.727150
N9	C14	1.490871
N9	C10	1.500831
C10	C11	1.540929
C10	C12	1.534078
C10	C13	1.535272
C11	H29	1.091012
C11	H30	1.091188
C11	H28	1.085328
C12	H32	1.087967
C12	H31	1.092051
C12	H33	1.090022
C13	H34	1.086377
C13	H36	1.088782
C13	H35	1.090586
C14	C15	1.539604
C14	C17	1.541383
C14	C16	1.533790
C15	H39	1.091927
C15	H38	1.085534
C15	H37	1.089720
C16	H40	1.090574
C16	H41	1.086932
C16	H42	1.091590
C17	H43	1.091365
C17	H45	1.083854
C17	H44	1.090727

Total SCF energy

	Value	Units
Total Energy	-1070.64670817	Eh
Nuclear Repulsion	1657.68111808	Eh
Electronic Energy	-2728.32782625	Eh
One Electron Energy	-4766.59571536	Eh
Two Electron Energy	2038.26788911	Eh
Potential Energy	-2138.94901043	Eh
Kinetic Energy	1068.30230226	Eh
Virial Ratio	2.00219452
MP2 Energy	-1072.31279425	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.25935	5.96020	-0.29914
y	-2.80412	2.58950	-0.21462
z	15.86671	-14.78869	1.07802
μ [Debye]			2.89551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1070.64670817	Eh
Dispersion correction	-0.03421228	Eh
Final Single Point Energy	-1072.34700652	Eh
Nuclear Repulsion	1657.68111808	Eh
MP2 Energy	-1072.31279425	Eh

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