/2e-pipr3/2e-pipr3-09-c3 2e-pipr3-09-c3-orcasp

Title:	/2e-pipr3/2e-pipr3-09-c3 2e-pipr3-09-c3-orcasp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1970
Program:	Orca 5.0.3 - RELEASE
Author:	Ser, Cher Tian
Formula:	C19H31O2PPd
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

54
/2e-pipr3/2e-pipr3-09-c3 2e-pipr3-09-c3-orcasp
Pd	0.670070	-0.968320	0.939040
O	2.401930	-2.022600	1.922790
H	2.808450	-2.629120	1.273990
O	0.056450	-2.656460	1.976180
H	-0.554460	-2.400360	2.693140
H	1.493440	-2.521810	2.208180
C	-1.130140	-0.380560	0.392300
C	-1.824940	-1.102020	-0.575990
C	-1.784290	0.718510	1.032020
C	-3.080810	1.078610	0.687550
C	-3.799940	0.369410	-0.317890
C	-3.155020	-0.751820	-0.958770
C	-3.871580	-1.470350	-1.962180
C	-5.159780	-1.101880	-2.321050
C	-5.793230	0.003750	-1.690070
C	-5.125010	0.721340	-0.708580
H	-1.256720	1.286880	1.813520
H	-3.572740	1.925290	1.193640
H	-1.354210	-1.967200	-1.069920
H	-6.816290	0.286280	-1.981540
H	-5.611580	1.577110	-0.213840
H	-3.380080	-2.328230	-2.447830
H	-5.698150	-1.667860	-3.096810
P	1.680970	0.731400	-0.155630
C	0.616470	1.929100	-1.139810
C	0.095080	1.285710	-2.431460
H	-0.721410	1.907510	-2.852520
H	-0.319500	0.276010	-2.249120
H	0.888020	1.214190	-3.203100
C	1.214890	3.317770	-1.395160
H	2.127490	3.277240	-2.021320
H	0.471910	3.938500	-1.938460
H	1.464590	3.856090	-0.460500
H	-0.257220	2.045450	-0.462240
C	3.026540	0.010850	-1.253140
C	3.854800	1.032360	-2.039370
H	3.263340	1.494350	-2.854920
H	4.247670	1.846340	-1.398130
H	4.725970	0.531740	-2.511830
C	2.506580	-1.132270	-2.137160
H	3.360230	-1.700170	-2.562480
H	1.872590	-1.833940	-1.556570
H	1.900750	-0.759670	-2.985000
H	3.680570	-0.449600	-0.479960
C	2.605890	1.818490	1.067170
C	3.762040	1.068060	1.740380
H	4.189010	1.694520	2.550880
H	3.420430	0.109970	2.183540
H	4.585840	0.845500	1.033380
C	1.607060	2.347350	2.106300
H	2.115950	3.036150	2.811950
H	1.182710	1.504520	2.690930
H	0.762480	2.899640	1.647400
H	3.017270	2.673480	0.488170

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Pd1	O4	2.074128
Pd1	C7	1.971076
Pd1	O2	2.253577
Pd1	P24	2.260369
O2	H3	0.976763
O2	H6	1.075180
O4	H5	0.976130
C7	C8	1.393139
C7	C9	1.430073
C8	H19	1.101858
C8	C12	1.427681
C9	H17	1.100962
C9	C10	1.388991
C10	C11	1.425139
C10	H18	1.102266
C11	C16	1.425589
C11	C12	1.443539
C12	C13	1.427086
C13	H22	1.101538
C13	C14	1.387089
C14	C15	1.421904
C14	H23	1.100899
C15	H20	1.100650
C15	C16	1.387363
C16	H21	1.101753
P24	C35	1.879968
P24	C45	1.879490
P24	C25	1.880494
C25	C26	1.534327
C25	H34	1.111743
C25	C30	1.533530
C26	H29	1.108737
C26	H27	1.109316
C26	H28	1.106625
C30	H33	1.107126
C30	H31	1.107501
C30	H32	1.110180
C35	C36	1.532206
C35	H44	1.112464
C35	C40	1.535765
C36	H38	1.108196
C36	H37	1.108324
C36	H39	1.110304
C40	H43	1.106659
C40	H42	1.109671
C40	H41	1.110012
C45	C46	1.533962
C45	C50	1.535300
C45	H54	1.111523
C46	H47	1.109804
C46	H49	1.108164
C46	H48	1.109515
C50	H51	1.109665
C50	H52	1.110057
C50	H53	1.108571

Solvation input


CPCM Dielectric	-0.01390165Eh
Parameters:
Epsilon	2.2099
Refrac	1.4224
Epsilon function type	CPCM
Radii (Å):
Pd	2.0200
O	2.2940
H	1.2000
C	1.8500
P	2.1200

Total SCF energy

	Value	Units
Total Energy	-1358.93611457	Eh
Nuclear Repulsion	2511.48742951	Eh
Electronic Energy	-3870.42354409	Eh
One Electron Energy	-6907.42435656	Eh
Two Electron Energy	3037.00081247	Eh
Potential Energy	-2634.19580559	Eh
Kinetic Energy	1275.25969102	Eh
Virial Ratio	2.06561520
MP2 Energy	-1361.00912334	Eh
Dispersion correction	-0.046843730	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.34537	27.16843	1.82306
y	80.74308	-78.77070	1.97238
z	-75.03221	73.83443	-1.19778
μ [Debye]			7.47501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1358.93611457	Eh
CPCM Dielectric	-0.01390165	Eh
Nuclear Repulsion	2511.48742951	Eh
MP2 Energy	-1361.00912334	Eh
Dispersion correction	-0.046843730	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License