/9h-pme3/9h-pme3-45-p1-h2o 9h-pme3-45-p1-h2o-orcasp

Title:	/9h-pme3/9h-pme3-45-p1-h2o 9h-pme3-45-p1-h2o-orcasp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/245
Program:	Orca 5.0.3 - RELEASE
Author:	Ser, Cher Tian
Formula:	C16H28O2P2Pd
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

49
/9h-pme3/9h-pme3-45-p1-h2o 9h-pme3-45-p1-h2o-orcasp
Pd	-0.626790	0.004070	0.677870
O	-0.395190	2.039030	0.871770
H	0.564150	2.179070	0.750000
O	-1.685190	2.243790	-1.430760
C	1.339390	-0.025260	0.143000
C	2.376430	-0.364450	1.009560
C	1.676160	0.447650	-1.166780
C	2.998710	0.545310	-1.579150
C	4.069940	0.185870	-0.709570
C	3.748520	-0.271460	0.621290
C	4.816110	-0.622430	1.500560
C	6.138400	-0.531990	1.090690
C	6.453580	-0.082950	-0.220990
C	5.438830	0.268490	-1.099540
H	0.868570	0.759990	-1.849370
H	3.239360	0.910790	-2.591080
H	2.157040	-0.719500	2.030500
H	7.505960	-0.013440	-0.536060
H	5.677420	0.619670	-2.116220
H	4.569150	-0.968010	2.517210
H	6.949860	-0.806920	1.782080
H	-1.121440	2.258680	-0.582420
P	-2.924960	0.401490	1.108110
C	-3.262080	2.165750	1.488950
C	-3.804960	-0.483420	2.472260
C	-3.984810	0.139390	-0.376830
P	-0.668150	-2.188040	0.181700
C	0.686310	-3.255070	0.832400
C	-2.150240	-3.205380	0.616290
C	-0.546310	-2.430540	-1.641010
H	-3.928150	-0.910360	-0.724700
H	-3.554640	0.804300	-1.154730
H	-5.043310	0.406570	-0.180360
H	-3.280260	-0.274870	3.425470
H	-3.790780	-1.575950	2.299970
H	-4.857540	-0.143250	2.555530
H	-2.922480	2.736740	0.603920
H	-2.658790	2.480710	2.360050
H	-4.342800	2.330040	1.673860
H	0.392720	-1.959070	-1.990750
H	-1.392380	-1.908650	-2.129350
H	-0.556020	-3.505150	-1.914980
H	1.659230	-2.856160	0.489700
H	0.560560	-4.300520	0.485260
H	0.673030	-3.230010	1.939570
H	-2.048120	-4.237340	0.223260
H	-3.063050	-2.746490	0.190920
H	-2.256270	-3.247440	1.717670
H	-1.608110	3.151640	-1.773860

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	P23	2.371631
Pd1	P27	2.247942
Pd1	C5	2.037844
Pd1	O2	2.057255
O2	H3	0.977125
O4	H49	0.973576
O4	H22	1.018684
C5	C7	1.432683
C5	C6	1.393351
C6	C10	1.428997
C6	H17	1.102956
C7	C8	1.388785
C7	H15	1.102582
C8	H16	1.102493
C8	C9	1.425798
C9	C14	1.425750
C9	C10	1.443485
C10	C11	1.426900
C11	C12	1.387308
C11	H20	1.101813
C12	C13	1.421788
C12	H21	1.100942
C13	C14	1.387472
C13	H18	1.100729
C14	H19	1.101767
P23	C24	1.836111
P23	C26	1.843102
P23	C25	1.848884
C24	H39	1.108665
C24	H37	1.106633
C24	H38	1.105429
C25	H35	1.106122
C25	H36	1.109312
C25	H34	1.107886
C26	H33	1.109238
C26	H32	1.110081
C26	H31	1.107339
P27	C30	1.842803
P27	C29	1.849443
P27	C28	1.842966
C28	H43	1.105959
C28	H44	1.108731
C28	H45	1.107533
C29	H48	1.107271
C29	H47	1.106681
C29	H46	1.108983
C30	H40	1.107420
C30	H41	1.107556
C30	H42	1.109027

Solvation input


CPCM Dielectric	-0.01524393Eh
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	-1584.30377554	Eh
Nuclear Repulsion	2331.32369514	Eh
Electronic Energy	-3915.62747068	Eh
One Electron Energy	-6866.51846873	Eh
Two Electron Energy	2950.89099805	Eh
Potential Energy	-3084.99951922	Eh
Kinetic Energy	1500.69574368	Eh
Virial Ratio	2.05571285
MP2 Energy	-1586.22258552	Eh
Dispersion correction	-0.043585175	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.81622	-44.75074	-1.93452
y	-21.58749	19.14974	-2.43775
z	-24.55739	24.85313	0.29574
μ [Debye]			7.94591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.30377554	Eh
CPCM Dielectric	-0.01524393	Eh
Nuclear Repulsion	2331.32369514	Eh
MP2 Energy	-1586.22258552	Eh
Dispersion correction	-0.043585175	Eh

Report data

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