/9h-pme3/9h-pme3-11-c4 9h-pme3-11-c4-orcasp

Title:	/9h-pme3/9h-pme3-11-c4 9h-pme3-11-c4-orcasp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/278
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-pme3-11-c4 9h-pme3-11-c4-orcasp
Pd	-1.324010	0.430270	0.138760
O	-2.951350	-0.438960	0.870830
H	-3.331320	0.407950	1.206050
O	-2.271610	2.156160	0.615240
H	-2.896220	2.296280	-0.125500
H	-0.804310	2.484830	-1.307310
C	-0.020670	1.731970	-1.139000
C	0.545760	1.618330	0.158880
C	0.639110	1.116950	-2.261710
C	1.841890	0.468160	-2.097880
C	2.454790	0.343000	-0.801330
C	1.789450	0.898170	0.344490
C	2.382150	0.754320	1.624440
C	3.588280	0.074350	1.780390
C	4.248570	-0.468990	0.652270
C	3.691750	-0.330940	-0.616680
H	0.191670	1.215260	-3.262450
H	2.362730	0.031720	-2.965040
H	0.200330	2.294000	0.957130
H	5.204790	-0.998690	0.779480
H	4.201020	-0.755080	-1.496430
H	1.865280	1.185220	2.495970
H	4.032940	-0.035640	2.781010
P	-0.697800	-1.774350	-0.037850
C	-2.020240	-2.658970	-0.954580
H	-1.913550	-3.758670	-0.862080
H	-1.980880	-2.367960	-2.022420
H	-2.978760	-2.312680	-0.521490
C	0.849390	-2.471090	-0.749710
H	1.723780	-2.157080	-0.150040
H	0.780710	-3.578070	-0.750270
H	0.989090	-2.109150	-1.785740
C	-0.748460	-2.502960	1.646790
H	0.079060	-2.079440	2.249190
H	-1.715240	-2.188370	2.085390
H	-0.663740	-3.608140	1.617830

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	C8	2.215385
Pd1	O2	1.984873
Pd1	O4	2.025753
Pd1	C7	2.241827
Pd1	P24	2.298626
O2	H3	0.986918
O4	H5	0.979013
H6	C7	1.099645
C7	C8	1.420651
C7	C9	1.440152
C8	C12	1.449085
C8	H19	1.101388
C9	C10	1.376390
C9	H17	1.100613
C10	H18	1.101690
C10	C11	1.439567
C11	C12	1.436591
C11	C16	1.420690
C12	C13	1.417836
C13	C14	1.393352
C13	H22	1.101088
C14	H23	1.100482
C14	C15	1.415576
C15	C16	1.392602
C15	H20	1.100510
C16	H21	1.101458
P24	C33	1.836151
P24	C25	1.836245
P24	C29	1.840105
C25	H27	1.107483
C25	H28	1.107359
C25	H26	1.108729
C29	H32	1.106289
C29	H31	1.109109
C29	H30	1.105787
C33	H36	1.108801
C33	H35	1.107249
C33	H34	1.107720

Solvation input


CPCM Dielectric	-0.01384655Eh
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	-1123.86679219	Eh
Nuclear Repulsion	1615.98378950	Eh
Electronic Energy	-2739.85058169	Eh
One Electron Energy	-4805.03926043	Eh
Two Electron Energy	2065.18867875	Eh
Potential Energy	-2165.07173280	Eh
Kinetic Energy	1041.20494062	Eh
Virial Ratio	2.07939057
MP2 Energy	-1125.45293788	Eh
Dispersion correction	-0.032125173	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	92.14190	-89.37739	2.76451
y	-44.16774	42.46534	-1.70240
z	-9.12517	7.72710	-1.39807
μ [Debye]			8.98492

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1123.86679219	Eh
CPCM Dielectric	-0.01384655	Eh
Nuclear Repulsion	1615.9837895	Eh
MP2 Energy	-1125.45293788	Eh
Dispersion correction	-0.032125173	Eh

Report data

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