/9h-pme3/9h-pme3-01-rxt 9h-pme3-01-rxt-orcasp

Title:	/9h-pme3/9h-pme3-01-rxt 9h-pme3-01-rxt-orcasp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/298
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-pme3-01-rxt 9h-pme3-01-rxt-orcasp
Pd	1.415340	1.154170	-0.015720
O	1.183940	-0.584040	1.229220
O	1.628890	-2.598730	-0.033780
H	2.052350	-0.923690	1.522840
B	0.750740	-1.466400	0.047030
O	1.078780	-0.551810	-1.184210
O	1.738240	2.643800	1.268870
H	1.107000	2.434050	1.987590
C	-0.831010	-1.739530	0.091380
C	-1.560560	-1.659660	1.276070
C	-1.532880	-2.119130	-1.097270
C	-2.886700	-2.416350	-1.084340
C	-3.638040	-2.345810	0.126020
C	-2.955040	-1.953590	1.335720
C	-3.701940	-1.874030	2.548570
C	-5.057400	-2.168290	2.574390
C	-5.728250	-2.555830	1.382170
C	-5.031650	-2.641490	0.185310
H	-0.976720	-2.162470	-2.047970
H	-3.407200	-2.705970	-2.011850
H	-1.047410	-1.353430	2.202510
H	-6.803950	-2.787940	1.412510
H	-5.548130	-2.940820	-0.740790
H	-3.177730	-1.573600	3.469830
H	-5.618920	-2.103170	3.519070
H	1.931350	-0.898290	-1.518440
H	1.122670	-3.426530	-0.003020
P	1.406600	2.847350	-1.428890
C	-0.001260	3.971900	-1.104070
H	-0.951660	3.425450	-1.257490
H	0.031170	4.868260	-1.755980
H	0.083350	4.257120	-0.037890
C	2.896020	3.899060	-1.286450
H	2.805850	4.816960	-1.901360
H	2.990800	4.152330	-0.212450
H	3.786760	3.321110	-1.598750
C	1.270890	2.374550	-3.197430
H	0.385550	1.722100	-3.325370
H	1.177750	3.268680	-3.846600
H	2.170540	1.799600	-3.491020

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	2.150534
Pd1	O6	2.094996
Pd1	P28	2.205444
Pd1	O7	1.993347
O2	H4	0.977605
O2	B5	1.537464
O3	B5	1.435217
O3	H27	0.970803
B5	O6	1.568451
B5	C9	1.605771
O6	H26	0.979098
O7	H8	0.979294
C9	C10	1.393597
C9	C11	1.431645
C10	C14	1.426369
C10	H21	1.102448
C11	C12	1.386122
C11	H19	1.102281
C12	C13	1.426345
C12	H20	1.102304
C13	C18	1.425865
C13	C14	1.443503
C14	C15	1.426602
C15	H24	1.101714
C15	C16	1.387273
C16	H25	1.100893
C16	C17	1.421835
C17	H22	1.100875
C17	C18	1.387466
C18	H23	1.101822
P28	C33	1.828867
P28	C37	1.835672
P28	C29	1.830899
C29	H32	1.106910
C29	H31	1.108828
C29	H30	1.106980
C33	H35	1.107522
C33	H34	1.108506
C33	H36	1.106786
C37	H40	1.107309
C37	H39	1.108858
C37	H38	1.107198

Solvation input


CPCM Dielectric	-0.01480420Eh
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	-1299.53859877	Eh
Nuclear Repulsion	1883.06490163	Eh
Electronic Energy	-3182.60350040	Eh
One Electron Energy	-5580.72204114	Eh
Two Electron Energy	2398.11854074	Eh
Potential Energy	-2515.95664077	Eh
Kinetic Energy	1216.41804200	Eh
Virial Ratio	2.06833223
MP2 Energy	-1301.35885405	Eh
Dispersion correction	-0.031879356	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-110.89117	111.47991	0.58873
y	-58.62852	60.36615	1.73763
z	-8.46323	6.48219	-1.98105
μ [Debye]			6.86309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1299.53859877	Eh
CPCM Dielectric	-0.0148042	Eh
Nuclear Repulsion	1883.06490163	Eh
MP2 Energy	-1301.35885405	Eh
Dispersion correction	-0.031879356	Eh

Report data

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