C_41_R_1_41_R_1_41_sp_orca

Title:	C_41_R_1_41_R_1_41_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487209
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C25H20P2
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

47
C_41_R_1_41_R_1_41_sp_orca
P	1.593872	0.029370	-0.054018
C	-0.003942	-0.042914	-0.005999
P	-1.603181	-0.063561	0.052806
C	-2.542590	1.175946	-0.745060
C	-3.802647	1.527008	-0.235650
C	-4.506658	2.552083	-0.837692
C	-3.967771	3.218572	-1.931835
C	-2.714520	2.874073	-2.431229
C	-1.993575	1.858553	-1.839799
C	-2.461631	-1.327740	0.901198
C	-3.730937	-1.722826	0.450463
C	-4.374174	-2.765619	1.088745
C	-3.766275	-3.405903	2.162222
C	-2.504670	-3.016760	2.604049
C	-1.842855	-1.983885	1.974491
C	2.508833	0.669355	1.292417
C	2.000240	0.555630	2.593489
C	2.708541	1.101046	3.643553
C	3.904417	1.771368	3.402071
C	4.399751	1.900550	2.109841
C	3.710959	1.350444	1.046242
C	2.481311	-0.535119	-1.449263
C	1.846379	-0.596258	-2.698355
C	2.540348	-1.087364	-3.783608
C	3.853204	-1.525482	-3.629493
C	4.477602	-1.480924	-2.388604
C	3.800442	-0.988203	-1.290166
H	-4.217785	1.028176	0.630408
H	-5.474078	2.837564	-0.448973
H	-4.527866	4.017472	-2.398891
H	-2.307859	3.399785	-3.283682
H	-1.019505	1.591076	-2.227655
H	-4.200724	-1.245087	-0.399497
H	-5.347708	-3.085483	0.744693
H	-4.278607	-4.219057	2.658593
H	-2.044125	-3.522316	3.441109
H	-0.861488	-1.682893	2.316300
H	1.070112	0.035579	2.780470
H	2.335149	1.005202	4.653387
H	4.453302	2.199542	4.230008
H	5.321201	2.436798	1.931508
H	4.092250	1.474363	0.040944
H	0.825034	-0.258987	-2.817603
H	2.065261	-1.130243	-4.753557
H	4.391441	-1.910501	-4.485203
H	5.491161	-1.839476	-2.276544
H	4.285208	-0.982043	-0.322720

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	C2	1.600169
P1	C16	1.749177
P1	C22	1.747256
C2	P3	1.600453
P3	C4	1.747987
P3	C10	1.747814
C4	C9	1.402078
C4	C5	1.403740
C5	H28	1.082234
C5	C6	1.381617
C6	H29	1.080973
C6	C7	1.389876
C7	C8	1.392376
C7	H30	1.081706
C8	C9	1.378707
C8	H31	1.080936
C9	H32	1.082030
C10	C15	1.401916
C10	C11	1.403707
C11	H33	1.082297
C11	C12	1.381512
C12	H34	1.080950
C12	C13	1.389913
C13	C14	1.392225
C13	H35	1.081706
C14	C15	1.378830
C14	H36	1.080906
C15	H37	1.081901
C16	C17	1.401566
C16	C21	1.403421
C17	C18	1.379059
C17	H38	1.081921
C18	C19	1.392036
C18	H39	1.080913
C19	H40	1.081706
C19	C20	1.389929
C20	H41	1.080942
C20	C21	1.381410
C21	H42	1.082295
C22	C23	1.402536
C22	C27	1.403817
C23	C24	1.378605
C23	H43	1.082182
C24	C25	1.392584
C24	H44	1.080901
C25	H45	1.081748
C25	C26	1.389843
C26	H46	1.080934
C26	C27	1.381262
C27	H47	1.082122

Total SCF energy

	Value	Units
Total Energy	-1643.39768101	Eh
Nuclear Repulsion	2477.20115887	Eh
Electronic Energy	-4120.59883988	Eh
One Electron Energy	-7124.09412959	Eh
Two Electron Energy	3003.49528971	Eh
Potential Energy	-3283.59896714	Eh
Kinetic Energy	1640.20128613	Eh
Virial Ratio	2.00194878
MP2 Energy	-1645.5967618	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	0.05558	-0.05973	-0.00415
y	0.17078	-0.16047	0.01031
z	0.01337	-0.02930	-0.01593
μ [Debye]			0.04936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1643.39768101	Eh
Dispersion correction	-0.05058637	Eh
Final Single Point Energy	-1645.64734817	Eh
Nuclear Repulsion	2477.20115887	Eh
MP2 Energy	-1645.5967618	Eh

Report data

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