P2_OIA_3_Ph3PO_C18H15OP_sp_orca

Title:	P2_OIA_3_Ph3PO_C18H15OP_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488788
Program:	Orca 6.0.1 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H15OP
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

35
P2_OIA_3_Ph3PO_C18H15OP_sp_orca
O	0.284254	0.822254	-2.252794
P	0.110636	0.311930	-0.861348
C	1.664080	-0.236735	-0.104786
C	2.642768	-0.738734	-0.958380
C	3.846952	-1.191990	-0.443650
C	4.083307	-1.140522	0.922701
C	3.116603	-0.628551	1.775356
C	1.910796	-0.173851	1.262948
C	-1.014167	-1.106480	-0.758596
C	-0.885953	-2.121014	0.184727
C	-1.799375	-3.164380	0.214914
C	-2.839724	-3.201863	-0.701381
C	-2.963192	-2.199354	-1.652947
C	-2.052014	-1.155984	-1.685489
C	-0.570615	1.552757	0.272337
C	-1.405643	1.237478	1.339264
C	-1.877336	2.238938	2.175123
C	-1.523020	3.559516	1.943745
C	-0.701317	3.880197	0.872392
C	-0.228353	2.881816	0.036126
H	2.463172	-0.762577	-2.025632
H	4.605147	-1.579862	-1.110948
H	5.025623	-1.491910	1.322225
H	3.304236	-0.574037	2.839548
H	1.169592	0.243294	1.933473
H	-0.064328	-2.108106	0.890069
H	-1.691987	-3.951846	0.949093
H	-3.550199	-4.017834	-0.679036
H	-3.767733	-2.234503	-2.375501
H	-2.138484	-0.382652	-2.438069
H	-1.704658	0.211492	1.514803
H	-2.528644	1.987678	3.001815
H	-1.894115	4.341103	2.593724
H	-0.433993	4.911477	0.683767
H	0.398877	3.132515	-0.809790

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	P2	1.492212
P2	C15	1.813559
P2	C3	1.812900
P2	C9	1.813181
C3	C8	1.391229
C3	C4	1.392284
C4	C5	1.385802
C4	H21	1.082520
C5	H22	1.081939
C5	C6	1.387598
C6	H23	1.082152
C6	C7	1.386958
C7	H24	1.081981
C7	C8	1.386825
C8	H25	1.083050
C9	C14	1.392375
C9	C10	1.391250
C10	C11	1.387034
C10	H26	1.082932
C11	H27	1.081968
C11	C12	1.386841
C12	H28	1.082166
C12	C13	1.387713
C13	H29	1.081945
C13	C14	1.385614
C14	H30	1.082542
C15	C20	1.392601
C15	C16	1.391045
C16	H31	1.082992
C16	C17	1.387111
C17	C18	1.386723
C17	H32	1.082014
C18	H33	1.082156
C18	C19	1.387743
C19	C20	1.385569
C19	H34	1.081933
C20	H35	1.082516

Total SCF energy

	Value	Units
Total Energy	-1109.08845434257978	Eh
Nuclear Repulsion	1585.34000549349457	Eh
Electronic Energy	-2694.42856713917809	Eh
One Electron Energy	-4663.79964225396634	Eh
Two Electron Energy	1969.37107511478803	Eh
Potential Energy	-2215.81788299545497	Eh
Kinetic Energy	1106.72942865287496	Eh
Virial Ratio	2.00213152883499
MP2 Energy	-1110.77873157	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.852207148	0.652217168	-0.199989981
y	-2.401574615	1.812124600	-0.589450015
z	6.636873845	-5.023713048	1.613160797
μ [Debye]			4.394984892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1109.08845434	Eh
Dispersion correction	-0.03633396	Eh
Final Single Point Energy	-1110.81506553	Eh
Nuclear Repulsion	1585.34000549	Eh
MP2 Energy	-1110.77873157	Eh

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