/9f-pcpr3/9f-pcpr3-21-t4 9f-pcpr3-21-t4-orcasp

Title:	/9f-pcpr3/9f-pcpr3-21-t4 9f-pcpr3-21-t4-orcasp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/377
Program:	Orca 5.0.3 - RELEASE
Author:	Ser, Cher Tian
Formula:	C19H25O2PPd
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
/9f-pcpr3/9f-pcpr3-21-t4 9f-pcpr3-21-t4-orcasp
Pd	-0.251020	-0.144890	0.526920
O	-0.597800	0.004530	-1.462610
H	-1.455380	0.470480	-1.525090
O	-0.000140	-0.324840	2.530420
H	-2.429920	0.569560	2.019910
H	0.918600	-0.060620	2.732440
C	-2.231920	1.228840	1.162230
C	-1.116370	2.082170	1.196850
C	-3.152780	1.304170	0.070450
C	-2.946340	2.212990	-0.953210
C	-1.820830	3.101000	-0.946930
C	-0.890560	3.038680	0.150160
C	0.222560	3.921500	0.165950
C	0.418230	4.832870	-0.864250
C	-0.495610	4.893430	-1.947580
C	-1.593940	4.043830	-1.987240
H	-4.024270	0.633190	0.051290
H	-3.654880	2.271950	-1.794530
H	-0.464850	2.070370	2.082750
H	-0.330560	5.617070	-2.760140
H	-2.302970	4.087130	-2.828630
H	0.930170	3.864150	1.007340
H	1.285470	5.509980	-0.843580
P	0.855430	-2.001130	-0.113040
C	1.722730	-1.719020	-1.688610
H	1.058740	-1.125320	-2.340560
C	3.208050	-1.446430	-1.748720
H	3.543820	-0.663320	-2.445820
H	3.787210	-1.502310	-0.813630
C	2.658380	-2.734860	-2.308770
H	2.605630	-2.863380	-3.401360
H	2.874130	-3.666830	-1.760670
C	-0.327030	-3.351610	-0.441120
C	-1.622450	-3.022380	-1.154470
H	-1.737930	-1.960510	-1.436040
H	-1.989650	-3.760030	-1.884710
C	-1.646570	-3.379150	0.306460
H	-1.821410	-2.569390	1.035000
H	-2.029430	-4.366290	0.608750
H	0.161880	-4.315820	-0.664740
C	2.077550	-2.769370	0.999950
C	2.960890	-1.932030	1.903530
H	2.819530	-0.839120	1.872320
H	4.007990	-2.252130	2.020440
H	2.534220	-3.676510	0.564640
C	1.859070	-2.765440	2.500730
H	0.973690	-2.210790	2.859480
H	2.130860	-3.683220	3.044700

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	2.027149
Pd1	O2	2.025046
Pd1	P24	2.253754
O2	H3	0.977986
O4	H6	0.977091
H5	C7	1.099759
C7	C8	1.404928
C7	C9	1.430259
C8	C12	1.435779
C8	H19	1.099744
C9	C10	1.384359
C9	H17	1.100035
C10	C11	1.433658
C10	H18	1.101510
C11	C12	1.439754
C11	C16	1.422200
C12	C13	1.420794
C13	H22	1.100881
C13	C14	1.389314
C14	H23	1.100459
C14	C15	1.418582
C15	C16	1.389144
C15	H20	1.100523
C16	H21	1.101152
P24	C41	1.822777
P24	C25	1.820499
P24	C33	1.824731
C25	C27	1.511322
C25	H26	1.103812
C25	C30	1.513925
C27	H28	1.100887
C27	H29	1.101337
C27	C30	1.508590
C30	H31	1.101387
C30	H32	1.102511
C33	C34	1.515049
C33	C37	1.516845
C33	H40	1.103965
C34	H35	1.104620
C34	H36	1.101006
C34	C37	1.504056
C37	H38	1.103200
C37	H39	1.101093
C41	C42	1.515878
C41	H45	1.104964
C41	C46	1.516605
C42	H43	1.102456
C42	H44	1.101159
C42	C46	1.505067
C46	H47	1.104643
C46	H48	1.100951

Solvation input


CPCM Dielectric	-0.01394798Eh
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	-1355.29487920	Eh
Nuclear Repulsion	2404.66060364	Eh
Electronic Energy	-3759.95548284	Eh
One Electron Energy	-6690.74051572	Eh
Two Electron Energy	2930.78503288	Eh
Potential Energy	-2626.90927329	Eh
Kinetic Energy	1271.61439410	Eh
Virial Ratio	2.06580649
MP2 Energy	-1357.30971463	Eh
Dispersion correction	-0.041837300	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.20990	-18.73708	0.47282
y	-2.79710	2.54278	-0.25432
z	-39.41487	38.76117	-0.65370
μ [Debye]			2.15013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1355.2948792	Eh
CPCM Dielectric	-0.01394798	Eh
Nuclear Repulsion	2404.66060364	Eh
MP2 Energy	-1357.30971463	Eh
Dispersion correction	-0.041837300	Eh

Report data

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