P2_dH_Ph3P_Ph3P+2_Ph3P_2+_C18H15P_sp_orca

Title:	P2_dH_Ph3P_Ph3P+2_Ph3P_2+_C18H15P_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488757
Program:	Orca 6.0.1 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H15P
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

34
P2_dH_Ph3P_Ph3P+2_Ph3P_2+_C18H15P_sp_orca
P	0.000199	-0.003839	0.000711
C	-0.007774	1.713669	-0.017416
C	-1.027919	2.415835	0.668908
C	-1.018482	3.790414	0.653160
C	-0.020930	4.471853	-0.046271
C	0.983114	3.785464	-0.731461
C	1.005595	2.411024	-0.718547
C	1.489083	-0.853693	-0.092431
C	1.529735	-2.139491	-0.684330
C	2.730330	-2.805315	-0.751663
C	3.883279	-2.217117	-0.228152
C	3.848990	-0.952463	0.361986
C	2.663804	-0.259632	0.429759
C	-1.480994	-0.865101	0.110558
C	-2.660926	-0.292039	-0.423126
C	-3.839797	-0.994161	-0.341671
C	-3.862788	-2.247156	0.273313
C	-2.704648	-2.814493	0.808238
C	-1.510091	-2.139324	0.727586
H	-1.784954	1.887669	1.234388
H	-1.777079	4.341992	1.190735
H	-0.026063	5.554167	-0.057575
H	1.736469	4.332901	-1.280515
H	1.767647	1.878299	-1.272884
H	0.641407	-2.582401	-1.116190
H	2.782691	-3.778307	-1.219833
H	4.822525	-2.752412	-0.281433
H	4.750616	-0.522414	0.775241
H	2.631697	0.708100	0.913650
H	-2.637559	0.666261	-0.925979
H	-4.745200	-0.580516	-0.763333
H	-4.797187	-2.789733	0.337143
H	-2.748308	-3.778550	1.295413
H	-0.617831	-2.565669	1.167937

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	1.717622
P1	C8	1.716888
P1	C14	1.716907
C2	C7	1.415912
C2	C3	1.415900
C3	C4	1.374702
C3	H20	1.082510
C4	H21	1.081062
C4	C5	1.395949
C5	H22	1.082385
C5	C6	1.395965
C6	C7	1.374685
C6	H23	1.081060
C7	H24	1.082501
C8	C9	1.416077
C8	C13	1.416178
C9	C10	1.374512
C9	H25	1.082497
C10	H26	1.081036
C10	C11	1.396185
C11	H27	1.082387
C11	C12	1.395990
C12	H28	1.081042
C12	C13	1.374509
C13	H29	1.082445
C14	C19	1.416056
C14	C15	1.416142
C15	H30	1.082472
C15	C16	1.374535
C16	H31	1.081044
C16	C17	1.395969
C17	H32	1.082389
C17	C18	1.396175
C18	C19	1.374527
C18	H33	1.081042
C19	H34	1.082500

Total SCF energy

	Value	Units
Total Energy	-1033.34820946086143	Eh
Nuclear Repulsion	1404.72676600510295	Eh
Electronic Energy	-2438.07497651227095	Eh
One Electron Energy	-4159.99156965140810	Eh
Two Electron Energy	1721.91659313913715	Eh
Potential Energy	-2064.53230461231760	Eh
Kinetic Energy	1031.18409515145595	Eh
Virial Ratio	2.00209866920910
MP2 Energy	-1034.89027993	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.001236583	0.001156505	-0.000080078
y	0.021619556	-0.037877372	-0.016257816
z	-0.003669849	0.003783906	0.000114057
μ [Debye]			0.041325602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1033.34820946	Eh
Dispersion correction	-0.03439976	Eh
Final Single Point Energy	-1034.92467969	Eh
Nuclear Repulsion	1404.72676601	Eh
MP2 Energy	-1034.89027993	Eh

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