Si_41_P_1_41_F_P_1_41_F_sp_orca

Title:	Si_41_P_1_41_F_P_1_41_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488677
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C24H20F2P2Si
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

49
Si_41_P_1_41_F_P_1_41_F_sp_orca
F	0.954960	0.551029	2.335838
Si	0.020385	0.719194	1.029804
F	-0.882636	2.018543	1.357468
P	1.161170	1.203716	-0.853547
C	1.545032	-0.494012	-1.423761
C	1.998968	-1.513636	-0.585273
C	2.242734	-2.781000	-1.089273
C	2.045981	-3.043471	-2.438674
C	1.602157	-2.036405	-3.280732
C	1.348676	-0.770153	-2.774180
C	2.741955	1.791391	-0.132373
C	3.968660	1.202168	-0.424853
C	5.145223	1.751054	0.064740
C	5.114393	2.890195	0.853032
C	3.895461	3.486647	1.143792
C	2.720475	2.948113	0.647378
P	-1.169871	-1.186452	0.863311
C	-2.671978	-0.678308	1.782875
C	-2.545627	-0.470531	3.156720
C	-3.650796	-0.148181	3.925789
C	-4.904322	-0.048682	3.338063
C	-5.040307	-0.273537	1.977517
C	-3.932553	-0.584648	1.201420
C	-1.653469	-1.091870	-0.899764
C	-1.554137	-2.264941	-1.643071
C	-1.861218	-2.272873	-2.995627
C	-2.259431	-1.103075	-3.622789
C	-2.362165	0.073362	-2.892467
C	-2.067288	0.078583	-1.538441
H	2.179734	-1.318888	0.465205
H	2.588160	-3.564113	-0.427416
H	2.240725	-4.033118	-2.831227
H	1.444601	-2.235547	-4.332462
H	0.984780	0.009529	-3.431002
H	4.014458	0.311647	-1.037735
H	6.090892	1.281383	-0.172980
H	6.033376	3.313552	1.235917
H	3.858183	4.377926	1.756178
H	1.778861	3.438588	0.868711
H	-1.575888	-0.562344	3.633624
H	-3.532460	0.020014	4.988126
H	-5.769411	0.197854	3.939017
H	-6.014580	-0.205204	1.511280
H	-4.058209	-0.755072	0.140352
H	-1.220895	-3.175019	-1.160722
H	-1.777602	-3.192031	-3.560349
H	-2.492048	-1.106134	-4.679784
H	-2.672678	0.989395	-3.377389
H	-2.172151	1.000524	-0.978807

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	Si2	1.614755
Si2	F3	1.615896
P4	C11	1.834212
P4	C5	1.831604
C5	C6	1.395977
C5	C10	1.392279
C6	C7	1.385514
C6	H30	1.083562
C7	H31	1.081961
C7	C8	1.388699
C8	C9	1.385721
C8	H32	1.082324
C9	C10	1.387170
C9	H33	1.081951
C10	H34	1.082469
C11	C16	1.395163
C11	C12	1.391953
C12	C13	1.387544
C12	H35	1.082012
C13	H36	1.082308
C13	C14	1.385640
C14	C15	1.387837
C14	H37	1.081833
C15	C16	1.384571
C15	H38	1.082028
C16	H39	1.084523
P17	C24	1.830641
P17	C18	1.833067
C18	C19	1.395201
C18	C23	1.391370
C19	C20	1.384476
C19	H40	1.084556
C20	C21	1.388038
C20	H41	1.082060
C21	H42	1.081806
C21	C22	1.385690
C22	H43	1.082245
C22	C23	1.387889
C23	H44	1.081988
C24	C25	1.392289
C24	C29	1.396107
C25	H45	1.082568
C25	C26	1.387000
C26	H46	1.082014
C26	C27	1.385761
C27	H47	1.082293
C27	C28	1.388499
C28	H48	1.081982
C28	C29	1.385773
C29	H49	1.083587

Total SCF energy

	Value	Units
Total Energy	-2094.79311248	Eh
Nuclear Repulsion	3272.64356166	Eh
Electronic Energy	-5367.43667414	Eh
One Electron Energy	-9392.94834879	Eh
Two Electron Energy	4025.51167466	Eh
Potential Energy	-4186.00654412	Eh
Kinetic Energy	2091.21343164	Eh
Virial Ratio	2.00171177
MP2 Energy	-2097.26907885	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.12808	0.09737	-0.03071
y	-7.32223	6.61009	-0.71214
z	-10.48001	9.46240	-1.01760
μ [Debye]			3.15797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2094.79311248	Eh
Dispersion correction	-0.06201518	Eh
Final Single Point Energy	-2097.33109403	Eh
Nuclear Repulsion	3272.64356166	Eh
MP2 Energy	-2097.26907885	Eh

Report data

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