Si_41_P_1_41_F_1_P_1_41_F_1_sp_orca

Title:	Si_41_P_1_41_F_1_P_1_41_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488674
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C24H20FP2Si
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

48
Si_41_P_1_41_F_1_P_1_41_F_1_sp_orca
F	0.136042	2.781686	0.102870
Si	-0.042102	1.227999	-0.210089
P	-2.069808	0.649304	-0.774756
C	-3.224372	1.193376	0.511780
C	-3.330882	2.559749	0.770893
C	-4.256692	3.014043	1.693970
C	-5.096106	2.116217	2.339491
C	-5.009133	0.761514	2.058676
C	-4.075409	0.293294	1.146255
C	-1.881449	-1.154140	-0.744430
C	-1.967670	-1.816953	-1.967834
C	-1.831972	-3.196651	-2.020145
C	-1.616117	-3.915264	-0.855718
C	-1.527096	-3.259649	0.366788
C	-1.652960	-1.884437	0.424835
P	1.682808	0.200785	-1.095244
C	3.124808	1.206093	-0.651496
C	4.109876	0.757485	0.223996
C	5.229955	1.540668	0.453885
C	5.369135	2.767067	-0.178873
C	4.391947	3.210111	-1.059036
C	3.276971	2.428193	-1.306658
C	1.713342	-1.334812	-0.123218
C	1.794234	-2.532086	-0.829353
C	1.876209	-3.736648	-0.145695
C	1.871229	-3.752105	1.239784
C	1.777971	-2.562360	1.950812
C	1.700492	-1.357387	1.274219
H	-2.702206	3.274618	0.253337
H	-4.331196	4.072905	1.900133
H	-5.825138	2.475277	3.052838
H	-5.672679	0.061425	2.547873
H	-4.027214	-0.765437	0.929775
H	-2.150815	-1.259382	-2.877787
H	-1.906884	-3.707579	-2.970258
H	-1.519019	-4.991914	-0.897273
H	-1.351363	-3.821019	1.273772
H	-1.581369	-1.380113	1.380559
H	4.020338	-0.200730	0.717350
H	5.997379	1.188309	1.129504
H	6.244956	3.374171	0.005020
H	4.504386	4.159198	-1.564754
H	2.537969	2.767454	-2.023316
H	1.798803	-2.527577	-1.911653
H	1.951162	-4.662540	-0.699425
H	1.945313	-4.692159	1.770127
H	1.776061	-2.573501	3.032491
H	1.661448	-0.433074	1.839926

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
F1	Si2	1.594874
P3	C4	1.812238
P3	C10	1.813507
C4	C9	1.391751
C4	C5	1.394797
C5	H29	1.083575
C5	C6	1.384044
C6	H30	1.081315
C6	C7	1.388310
C7	C8	1.386233
C7	H31	1.081331
C8	H32	1.081541
C8	C9	1.386933
C9	H33	1.081711
C10	C15	1.397398
C10	C11	1.394085
C11	C12	1.387342
C11	H34	1.082794
C12	C13	1.385239
C12	H35	1.081376
C13	H36	1.081818
C13	C14	1.390064
C14	H37	1.081036
C14	C15	1.382179
C15	H38	1.082994
P16	C17	1.812987
P16	C23	1.817643
C17	C18	1.392155
C17	C22	1.394962
C18	H39	1.081476
C18	C19	1.385930
C19	C20	1.387014
C19	H40	1.081461
C20	H41	1.081413
C20	C21	1.387758
C21	C22	1.384155
C21	H42	1.081277
C22	H43	1.083891
C23	C24	1.392349
C23	C28	1.397678
C24	H44	1.082319
C24	C25	1.387472
C25	C26	1.385574
C25	H45	1.081439
C26	C27	1.389155
C26	H46	1.081875
C27	H47	1.081738
C27	C28	1.384103
C28	H48	1.084391

Total SCF energy

	Value	Units
Total Energy	-1994.77909408	Eh
Nuclear Repulsion	2969.56332864	Eh
Electronic Energy	-4964.34242272	Eh
One Electron Energy	-8620.73770526	Eh
Two Electron Energy	3656.39528254	Eh
Potential Energy	-3986.17591796	Eh
Kinetic Energy	1991.39682388	Eh
Virial Ratio	2.00169844
MP2 Energy	-1997.11066456	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.50737	-1.44804	0.05933
y	-12.45227	11.74526	-0.70701
z	8.04982	-7.56284	0.48698
μ [Debye]			2.18732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.77909408	Eh
Dispersion correction	-0.06063413	Eh
Final Single Point Energy	-1997.17129868	Eh
Nuclear Repulsion	2969.56332864	Eh
MP2 Energy	-1997.11066456	Eh

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