/9h-pme3/9h-pme3-15-t2 9h-pme3-15-t2-orcasp

Title:	/9h-pme3/9h-pme3-15-t2 9h-pme3-15-t2-orcasp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/270
Program:	Orca 5.0.3 - RELEASE
Author:	Ser, Cher Tian
Formula:	C13H20BO4PPd
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

40
/9h-pme3/9h-pme3-15-t2 9h-pme3-15-t2-orcasp
Pd	-1.045320	-0.259580	0.284310
O	-0.774670	-2.213540	0.112330
H	0.140510	-2.362390	0.421010
O	-1.338110	1.905450	0.375240
O	0.287320	2.398080	-1.321980
H	-2.175720	2.236170	0.744830
B	-0.820770	2.747580	-0.631770
O	-1.508950	3.913160	-0.845930
C	0.963620	-0.008130	0.403390
C	1.842840	-0.704980	-0.430420
C	1.522290	0.889440	1.372590
C	2.893330	1.064290	1.489660
C	3.800810	0.363720	0.640710
C	3.260140	-0.539620	-0.345740
C	4.160780	-1.239900	-1.201530
C	5.532420	-1.062340	-1.091360
C	6.064210	-0.172410	-0.118880
C	5.214260	0.524840	0.727960
H	0.848690	1.456830	2.034420
H	3.303630	1.754040	2.245470
H	1.445030	-1.413350	-1.176710
H	7.153900	-0.038410	-0.039950
H	5.621810	1.215790	1.483060
H	3.744250	-1.928460	-1.953750
H	6.214760	-1.611570	-1.758190
H	0.661890	1.539690	-1.003470
H	-1.076870	4.448180	-1.535110
P	-3.307240	-0.905710	0.099090
C	-3.522310	-1.873800	-1.448450
H	-4.499170	-2.397420	-1.487220
H	-2.686360	-2.601220	-1.466200
H	-3.421380	-1.201500	-2.322620
C	-3.744270	-2.116130	1.411150
H	-4.718830	-2.611450	1.224650
H	-2.919910	-2.856750	1.413230
H	-3.762350	-1.608410	2.395250
C	-4.727090	0.280850	0.087930
H	-4.769640	0.819510	1.056160
H	-4.580860	1.024230	-0.721210
H	-5.696040	-0.235780	-0.070480

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	2.186630
Pd1	O2	1.980098
Pd1	P28	2.359676
Pd1	C9	2.028114
O2	H3	0.977238
O4	H6	0.973428
O4	B7	1.410990
O5	H26	0.989234
O5	B7	1.351445
B7	O8	1.370413
O8	H27	0.973606
C9	C11	1.434257
C9	C10	1.397808
C10	C14	1.429424
C10	H21	1.103173
C11	H19	1.101675
C11	C12	1.387094
C12	H20	1.102429
C12	C13	1.426546
C13	C18	1.425277
C13	C14	1.442716
C14	C15	1.426156
C15	C16	1.387466
C15	H24	1.101566
C16	C17	1.421441
C16	H25	1.100865
C17	H22	1.100732
C17	C18	1.387700
C18	H23	1.101674
P28	C29	1.838024
P28	C33	1.837828
P28	C37	1.850412
C29	H32	1.107406
C29	H30	1.109025
C29	H31	1.108272
C33	H35	1.108193
C33	H36	1.107501
C33	H34	1.109005
C37	H40	1.109443
C37	H38	1.108799
C37	H39	1.108469

Solvation input


CPCM Dielectric	-0.01446395Eh
Parameters:
Epsilon	2.2099
Refrac	1.4224
Epsilon function type	CPCM
Radii (Å):
Pd	2.0200
O	2.2940
H	1.2000
B	1.9200
C	1.8500
P	2.1200

Total SCF energy

	Value	Units
Total Energy	-1299.54315098	Eh
Nuclear Repulsion	1890.90445515	Eh
Electronic Energy	-3190.44760613	Eh
One Electron Energy	-5596.11419148	Eh
Two Electron Energy	2405.66658535	Eh
Potential Energy	-2516.00244537	Eh
Kinetic Energy	1216.45929439	Eh
Virial Ratio	2.06829974
MP2 Energy	-1301.36447606	Eh
Dispersion correction	-0.032616742	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	61.49789	-63.96175	-2.46386
y	11.15927	-9.84182	1.31745
z	-16.84261	16.92955	0.08694
μ [Debye]			7.10515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1299.54315098	Eh
CPCM Dielectric	-0.01446395	Eh
Nuclear Repulsion	1890.90445515	Eh
MP2 Energy	-1301.36447606	Eh
Dispersion correction	-0.032616742	Eh

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