/9g-pet3/9g-pet3-09-c3 9g-pet3-09-c3-orcasp

Title:	/9g-pet3/9g-pet3-09-c3 9g-pet3-09-c3-orcasp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/342
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-pet3-09-c3 9g-pet3-09-c3-orcasp
Pd	1.191560	-1.035970	0.258440
O	3.231940	-1.953650	0.160370
H	3.607460	-1.947680	1.062370
O	1.092790	-3.098780	0.419980
H	0.586090	-3.460750	-0.331980
H	2.517490	-2.748020	0.195470
C	-0.748790	-0.658530	0.260760
C	-1.456880	-0.388870	-0.909310
C	-1.468200	-0.730950	1.495250
C	-2.837410	-0.510640	1.539000
C	-3.576850	-0.214380	0.356140
C	-2.867590	-0.162990	-0.899320
C	-3.602040	0.121150	-2.089030
C	-4.969980	0.348890	-2.045970
C	-5.667300	0.300410	-0.808190
C	-4.982070	0.023530	0.366290
H	-0.930260	-0.978890	2.422960
H	-3.376440	-0.571420	2.498480
H	-0.939870	-0.348730	-1.882090
H	-6.752770	0.481010	-0.785420
H	-5.517510	-0.018810	1.328190
H	-3.060340	0.156490	-3.047860
H	-5.521250	0.566850	-2.973630
P	1.539390	1.170060	0.133040
C	0.617080	2.232110	1.336070
C	0.923480	1.888020	2.793640
H	0.755190	0.809240	2.986920
H	0.270870	2.462570	3.480940
H	1.974510	2.119170	3.062490
C	1.107980	1.919490	-1.503330
C	1.794980	1.216280	-2.674710
H	2.896680	1.339220	-2.640980
H	1.588330	0.126170	-2.657010
H	1.443310	1.622190	-3.644370
C	3.335230	1.569940	0.391610
C	3.741330	3.036640	0.250070
H	3.202360	3.688120	0.967610
H	3.543390	3.424180	-0.769550
H	4.826120	3.162550	0.442920
H	0.003990	1.832180	-1.577690
H	1.343830	3.004540	-1.474600
H	3.884320	0.915900	-0.317460
H	3.580810	1.178720	1.401530
H	0.827990	3.299360	1.111490
H	-0.454830	2.053170	1.109030

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	O2	2.239398
Pd1	O4	2.071482
Pd1	P24	2.236801
Pd1	C7	1.976721
O2	H6	1.068969
O2	H3	0.977064
O4	H5	0.976325
C7	C8	1.393977
C7	C9	1.430651
C8	H19	1.102366
C8	C12	1.428714
C9	C10	1.387511
C9	H17	1.100681
C10	C11	1.426078
C10	H18	1.102202
C11	C16	1.425253
C11	C12	1.442869
C12	C13	1.426731
C13	H22	1.101836
C13	C14	1.387436
C14	C15	1.421515
C14	H23	1.100890
C15	C16	1.387662
C15	H20	1.100627
C16	H21	1.101699
P24	C35	1.857903
P24	C30	1.850802
P24	C25	1.850915
C25	H45	1.110206
C25	H44	1.110829
C25	C26	1.528656
C26	H27	1.108803
C26	H29	1.109223
C26	H28	1.108327
C30	H41	1.110758
C30	C31	1.529250
C30	H40	1.109931
C31	H32	1.109051
C31	H33	1.109665
C31	H34	1.108456
C35	C36	1.528450
C35	H43	1.110541
C35	H42	1.109977
C36	H39	1.108970
C36	H38	1.108599
C36	H37	1.108954

Solvation input


CPCM Dielectric	-0.01410190Eh
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	-1241.42065491	Eh
Nuclear Repulsion	1981.19383036	Eh
Electronic Energy	-3222.61448527	Eh
One Electron Energy	-5691.50426635	Eh
Two Electron Energy	2468.88978109	Eh
Potential Energy	-2399.69105213	Eh
Kinetic Energy	1158.27039722	Eh
Virial Ratio	2.07178830
MP2 Energy	-1243.24501939	Eh
Dispersion correction	-0.037916069	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-70.12813	71.18692	1.05879
y	87.07737	-84.37568	2.70169
z	-15.58996	15.63701	0.04705
μ [Debye]			7.37663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1241.42065491	Eh
CPCM Dielectric	-0.0141019	Eh
Nuclear Repulsion	1981.19383036	Eh
MP2 Energy	-1243.24501939	Eh
Dispersion correction	-0.037916069	Eh

Report data

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