/9g-pet3/9g-pet3-11-c4 9g-pet3-11-c4-orcasp

Title:	/9g-pet3/9g-pet3-11-c4 9g-pet3-11-c4-orcasp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/338
Program:	Orca 5.0.3 - RELEASE
Author:	Ser, Cher Tian
Formula:	C16H25O2PPd
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
/9g-pet3/9g-pet3-11-c4 9g-pet3-11-c4-orcasp
Pd	-1.253910	0.752850	0.374170
O	-2.754850	-0.021880	1.387520
H	-3.050420	0.859860	1.723830
O	-2.090300	2.511770	0.963420
H	-2.802920	2.663820	0.309630
H	-0.965920	2.795660	-1.169190
C	-0.155250	2.055090	-1.116340
C	0.598750	1.962320	0.084570
C	0.347570	1.453980	-2.322470
C	1.555080	0.792470	-2.326910
C	2.343210	0.666330	-1.128610
C	1.867980	1.267130	0.088350
C	2.668400	1.186330	1.255610
C	3.882270	0.502450	1.243770
C	4.338950	-0.113980	0.054370
C	3.583890	-0.026020	-1.113090
H	-0.228170	1.563780	-3.253930
H	1.948380	0.356100	-3.258890
H	0.362030	2.642010	0.917940
H	5.296300	-0.656590	0.051060
H	3.942530	-0.493750	-2.043570
H	2.303680	1.662720	2.178630
H	4.487370	0.439430	2.160710
P	-0.567670	-1.430480	0.050740
C	-0.204800	-2.012030	-1.670730
C	-1.361620	-1.765820	-2.638330
H	-1.088300	-2.067500	-3.669670
H	-1.640350	-0.692720	-2.656170
H	-2.267560	-2.337400	-2.352340
C	-1.891310	-2.584490	0.636670
C	-1.572020	-4.076530	0.584800
H	-1.348430	-4.429630	-0.442950
H	-0.707480	-4.343380	1.226250
H	-2.438130	-4.666040	0.948590
C	0.942300	-1.932420	0.998370
C	0.838520	-1.603290	2.487500
H	1.785970	-1.845930	3.009290
H	0.629490	-0.525240	2.639530
H	0.022760	-2.169820	2.980210
H	1.797060	-1.400830	0.534850
H	1.111880	-3.017430	0.829490
H	-2.147950	-2.232550	1.655190
H	-2.787970	-2.326130	0.037360
H	0.704880	-1.470180	-1.995880
H	0.063270	-3.088870	-1.617420

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	2.034837
Pd1	O2	1.969748
Pd1	P24	2.311377
Pd1	C7	2.263736
Pd1	C8	2.231375
O2	H3	0.988904
O4	H5	0.978973
H6	C7	1.099283
C7	C8	1.421023
C7	C9	1.438371
C8	H19	1.101145
C8	C12	1.447152
C9	C10	1.376843
C9	H17	1.100523
C10	H18	1.101676
C10	C11	1.439786
C11	C12	1.437983
C11	C16	1.420872
C12	C13	1.417638
C13	C14	1.393310
C13	H22	1.100879
C14	H23	1.100407
C14	C15	1.415350
C15	H20	1.100434
C15	C16	1.393132
C16	H21	1.101448
P24	C25	1.852926
P24	C30	1.851236
P24	C35	1.852014
C25	H45	1.110985
C25	C26	1.528104
C25	H44	1.107629
C26	H28	1.108852
C26	H29	1.108703
C26	H27	1.108773
C30	C31	1.526702
C30	H42	1.107749
C30	H43	1.109018
C31	H33	1.109097
C31	H34	1.109059
C31	H32	1.109478
C35	H40	1.108176
C35	H41	1.111092
C35	C36	1.528596
C36	H38	1.108602
C36	H37	1.108513
C36	H39	1.108686

Solvation input


CPCM Dielectric	-0.01513040Eh
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	-1241.39191441	Eh
Nuclear Repulsion	2101.71044634	Eh
Electronic Energy	-3343.10236075	Eh
One Electron Energy	-5931.75477780	Eh
Two Electron Energy	2588.65241706	Eh
Potential Energy	-2399.59115263	Eh
Kinetic Energy	1158.19923822	Eh
Virial Ratio	2.07182933
MP2 Energy	-1243.22440826	Eh
Dispersion correction	-0.040413604	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	85.17334	-82.50731	2.66604
y	-71.95806	70.15797	-1.80009
z	-23.88180	21.98151	-1.90029
μ [Debye]			9.49667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1241.39191441	Eh
CPCM Dielectric	-0.0151304	Eh
Nuclear Repulsion	2101.71044634	Eh
MP2 Energy	-1243.22440826	Eh
Dispersion correction	-0.040413604	Eh

Report data

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