Si_41_R_1_41_R_1_41_sp_orca

Title:	Si_41_R_1_41_R_1_41_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488683
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C24H20P2Si
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

47
Si_41_R_1_41_R_1_41_sp_orca
P	-1.403515	-0.851667	0.059856
Si	-0.071813	-1.651046	1.622581
P	1.346948	-0.123114	0.903691
C	1.628942	0.332103	-0.779249
C	1.401262	-0.589806	-1.813948
C	1.565026	-0.193287	-3.128260
C	1.937483	1.113191	-3.418425
C	2.163755	2.030139	-2.394887
C	2.021137	1.647205	-1.076359
C	2.634425	0.386768	1.966559
C	2.381258	0.437604	3.351624
C	3.392228	0.789760	4.217751
C	4.658815	1.088506	3.717776
C	4.919881	1.035387	2.350404
C	3.918650	0.687202	1.469932
C	-2.723243	-1.845544	-0.505167
C	-2.538110	-3.241231	-0.553412
C	-3.577057	-4.054497	-0.947518
C	-4.804465	-3.490434	-1.291964
C	-4.997743	-2.111746	-1.243307
C	-3.967689	-1.283619	-0.852465
C	-1.572662	0.845244	-0.398799
C	-1.877879	1.165904	-1.731098
C	-1.910462	2.490081	-2.118887
C	-1.663652	3.497814	-1.189572
C	-1.381530	3.185619	0.134264
C	-1.326089	1.863919	0.536147
H	1.158706	-1.620526	-1.592125
H	1.425417	-0.908205	-3.927320
H	2.067535	1.417833	-4.448307
H	2.452282	3.045282	-2.630485
H	2.188245	2.368401	-0.286314
H	1.394247	0.221021	3.743788
H	3.203579	0.837292	5.280953
H	5.451570	1.360185	4.402040
H	5.911669	1.253470	1.979667
H	4.132167	0.618030	0.411749
H	-1.581297	-3.683379	-0.300575
H	-3.440304	-5.125745	-0.992316
H	-5.619776	-4.133019	-1.596558
H	-5.960128	-1.690745	-1.498554
H	-4.129407	-0.215994	-0.787149
H	-2.060557	0.387221	-2.460842
H	-2.129084	2.742666	-3.147272
H	-1.708099	4.533532	-1.498899
H	-1.227702	3.974753	0.857262
H	-1.153434	1.628057	1.577767

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
P1	C16	1.746060
P1	C22	1.765922
P3	C10	1.745642
P3	C4	1.766078
C4	C5	1.404406
C4	C9	1.404131
C5	H28	1.081861
C5	C6	1.382556
C6	H29	1.081247
C6	C7	1.389174
C7	H30	1.081840
C7	C8	1.392703
C8	H31	1.081328
C8	C9	1.380396
C9	H32	1.082691
C10	C11	1.408930
C10	C15	1.409302
C11	C12	1.377044
C11	H33	1.083924
C12	C13	1.394083
C12	H34	1.080854
C13	C14	1.393084
C13	H35	1.081891
C14	H36	1.081041
C14	C15	1.378016
C15	H37	1.081723
C16	C17	1.408738
C16	C21	1.408908
C17	C18	1.377001
C17	H38	1.083934
C18	C19	1.394037
C18	H39	1.080870
C19	C20	1.393020
C19	H40	1.081862
C20	H41	1.081008
C20	C21	1.378246
C21	H42	1.081777
C22	C27	1.404500
C22	C23	1.403923
C23	C24	1.380176
C23	H43	1.082703
C24	C25	1.392863
C24	H44	1.081282
C25	C26	1.389101
C25	H45	1.081837
C26	C27	1.382561
C26	H46	1.081259
C27	H47	1.081856

Total SCF energy

	Value	Units
Total Energy	-1894.65144633	Eh
Nuclear Repulsion	2771.00307380	Eh
Electronic Energy	-4665.65452013	Eh
One Electron Energy	-8060.24848055	Eh
Two Electron Energy	3394.59396042	Eh
Potential Energy	-3786.08059518	Eh
Kinetic Energy	1891.42914885	Eh
Virial Ratio	2.00170363
MP2 Energy	-1896.85292767	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	0.40704	-0.37744	0.02960
y	7.54169	-7.39999	0.14170
z	-7.43936	7.31756	-0.12181
μ [Debye]			0.48087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1894.65144633	Eh
Dispersion correction	-0.06077817	Eh
Final Single Point Energy	-1896.91370584	Eh
Nuclear Repulsion	2771.0030738	Eh
MP2 Energy	-1896.85292767	Eh

Report data

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