/9h-pme3/9h-pme3-19-t3 9h-pme3-19-t3-orcasp

Title:	/9h-pme3/9h-pme3-19-t3 9h-pme3-19-t3-orcasp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/262
Program:	Orca 5.0.3 - RELEASE
Author:	Ser, Cher Tian
Formula:	C13H19O2PPd
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

36
/9h-pme3/9h-pme3-19-t3 9h-pme3-19-t3-orcasp
Pd	-0.296700	-0.588650	0.160500
O	-0.227420	-2.335760	-0.776760
H	-1.121630	-2.458660	-1.149720
O	-0.477900	1.280440	1.284660
H	-1.455070	1.227360	1.419120
H	-0.376740	1.995140	0.625040
C	-2.315950	-0.662400	0.236950
C	-3.112600	0.459500	-0.017250
C	-2.973930	-1.872390	0.631890
C	-4.350380	-1.929000	0.791110
C	-5.170630	-0.785600	0.554830
C	-4.535860	0.437980	0.130840
C	-5.351630	1.577590	-0.130790
C	-6.729210	1.521410	0.027710
C	-7.353330	0.317440	0.452450
C	-6.587280	-0.811050	0.708660
H	-2.363420	-2.772170	0.808460
H	-4.835000	-2.867810	1.106390
H	-2.669820	1.403250	-0.387140
H	-8.446570	0.282890	0.574990
H	-7.065670	-1.748590	1.033830
H	-4.866970	2.510100	-0.462600
H	-7.344050	2.411430	-0.176690
P	2.048750	-0.803490	-0.010560
C	3.267820	0.423690	0.639750
H	3.093180	0.573940	1.723430
H	3.124440	1.395980	0.127760
H	4.312980	0.086360	0.482760
C	2.550240	-2.386330	0.780140
H	2.407480	-2.312770	1.875820
H	1.857320	-3.155720	0.385530
H	3.602570	-2.655030	0.555310
C	2.546420	-1.047540	-1.763880
H	2.410990	-0.102830	-2.325890
H	3.594760	-1.395780	-1.862510
H	1.839860	-1.801540	-2.164650

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	P24	2.361473
Pd1	O4	2.188622
Pd1	O2	1.983847
Pd1	C7	2.022042
O2	H3	0.976635
O4	H6	0.977818
O4	H5	0.987805
C7	C9	1.432826
C7	C8	1.399260
C8	C12	1.431105
C8	H19	1.106136
C9	C10	1.386784
C9	H17	1.101591
C10	H18	1.102553
C10	C11	1.426885
C11	C16	1.425205
C11	C12	1.442168
C12	C13	1.425708
C13	H22	1.102074
C13	C14	1.387806
C14	C15	1.421082
C14	H23	1.100883
C15	C16	1.387792
C15	H20	1.100629
C16	H21	1.101623
P24	C25	1.847973
P24	C33	1.838849
P24	C29	1.839044
C25	H26	1.107897
C25	H27	1.108169
C25	H28	1.109413
C29	H31	1.108069
C29	H32	1.109120
C29	H30	1.107387
C33	H35	1.109061
C33	H36	1.108314
C33	H34	1.107553

Solvation input


CPCM Dielectric	-0.01350583Eh
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	-1123.87184184	Eh
Nuclear Repulsion	1471.82995867	Eh
Electronic Energy	-2595.70180051	Eh
One Electron Energy	-4518.24660800	Eh
Two Electron Energy	1922.54480750	Eh
Potential Energy	-2165.14417002	Eh
Kinetic Energy	1041.27232818	Eh
Virial Ratio	2.07932556
MP2 Energy	-1125.44288089	Eh
Dispersion correction	-0.028941430	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-63.81210	65.50947	1.69737
y	6.45940	-4.68884	1.77056
z	0.54058	-0.21559	0.32499
μ [Debye]			6.28886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1123.87184184	Eh
CPCM Dielectric	-0.01350583	Eh
Nuclear Repulsion	1471.82995867	Eh
MP2 Energy	-1125.44288089	Eh
Dispersion correction	-0.028941430	Eh

Report data

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