/9f-pcpr3/9f-pcpr3-15-t2 9f-pcpr3-15-t2-orcasp

Title:	/9f-pcpr3/9f-pcpr3-15-t2 9f-pcpr3-15-t2-orcasp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/389
Program:	Orca 5.0.3 - RELEASE
Author:	Ser, Cher Tian
Formula:	C19H26BO4PPd
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

52
/9f-pcpr3/9f-pcpr3-15-t2 9f-pcpr3-15-t2-orcasp
Pd	-0.385420	-0.289450	0.191310
O	-0.169240	-2.067130	-0.660570
H	0.786350	-2.265390	-0.596090
O	-0.611900	1.724630	1.026010
O	1.126280	2.756560	-0.287580
H	-1.545340	1.897330	1.268000
B	-0.045390	2.844740	0.381620
O	-0.760830	4.011820	0.479930
C	1.632480	-0.160390	0.294880
C	2.451870	-0.423990	-0.806460
C	2.259310	0.194510	1.534950
C	3.639680	0.271670	1.648330
C	4.487530	0.010440	0.531050
C	3.877240	-0.341770	-0.727730
C	4.717950	-0.598530	-1.850500
C	6.098530	-0.515620	-1.740330
C	6.699280	-0.169190	-0.499610
C	5.908440	0.088210	0.611160
H	1.632880	0.413980	2.414140
H	4.103910	0.540020	2.611450
H	2.002560	-0.708090	-1.773250
H	7.795490	-0.105890	-0.423200
H	6.369480	0.357450	1.574730
H	4.248400	-0.866670	-2.810190
H	6.734430	-0.718640	-2.615660
H	1.486210	1.835720	-0.284630
H	-0.305220	4.735120	0.013820
P	-2.746970	-0.512450	0.042500
C	-3.659910	0.875810	0.844700
H	-3.581910	0.813870	1.945480
C	-3.657190	2.271220	0.226650
H	-3.522580	3.147130	0.881260
H	-3.188680	2.381560	-0.764350
C	-4.937260	1.483470	0.307550
H	-5.698890	1.793700	1.039730
H	-5.347830	1.082120	-0.631670
C	-3.479020	-1.980340	0.834780
C	-2.820320	-2.524080	2.092190
H	-1.922350	-2.000830	2.462640
H	-3.486800	-2.912220	2.878220
C	-2.689260	-3.276680	0.798430
H	-1.708230	-3.232650	0.289650
H	-3.268790	-4.203660	0.667550
H	-4.579900	-2.040450	0.772340
C	-3.355080	-0.561730	-1.674760
C	-2.599990	0.210180	-2.746890
H	-1.720600	0.793570	-2.425100
H	-3.198560	0.676370	-3.545080
H	-4.448200	-0.660570	-1.793510
C	-2.483210	-1.285080	-2.690020
H	-1.536170	-1.711520	-2.309780
H	-3.012110	-1.881570	-3.449240

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	1.983073
Pd1	C9	2.024674
Pd1	O4	2.191925
Pd1	P28	2.376719
O2	H3	0.978068
O4	B7	1.410964
O4	H6	0.979640
O5	H26	0.988688
O5	B7	1.352189
B7	O8	1.372441
O8	H27	0.973654
C9	C10	1.397796
C9	C11	1.434100
C10	C14	1.429908
C10	H21	1.103302
C11	C12	1.387166
C11	H19	1.101615
C12	H20	1.102325
C12	C13	1.426676
C13	C18	1.425290
C13	C14	1.442579
C14	C15	1.425949
C15	C16	1.387448
C15	H24	1.101536
C16	H25	1.100813
C16	C17	1.421373
C17	H22	1.100691
C17	C18	1.387621
C18	H23	1.101597
P28	C29	1.845061
P28	C45	1.822418
P28	C37	1.821622
C29	C34	1.513078
C29	H30	1.105277
C29	C31	1.526159
C31	C34	1.505216
C31	H33	1.101707
C31	H32	1.101750
C34	H35	1.101095
C34	H36	1.100810
C37	C38	1.520072
C37	H44	1.104287
C37	C41	1.518400
C38	H39	1.103347
C38	C41	1.502464
C38	H40	1.101223
C41	H43	1.101034
C41	H42	1.105991
C45	C50	1.521232
C45	H49	1.103985
C45	C46	1.521666
C46	H47	1.103277
C46	H48	1.101239
C46	C50	1.500891
C50	H51	1.106037
C50	H52	1.100886

Solvation input


CPCM Dielectric	-0.01484030Eh
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	-1530.95893233	Eh
Nuclear Repulsion	2812.96406627	Eh
Electronic Energy	-4343.92299860	Eh
One Electron Energy	-7746.72327234	Eh
Two Electron Energy	3402.80027374	Eh
Potential Energy	-2977.78307276	Eh
Kinetic Energy	1446.82414043	Eh
Virial Ratio	2.05815136
MP2 Energy	-1533.2228616	Eh
Dispersion correction	-0.044522526	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.74497	-14.16880	-2.42383
y	15.59801	-14.14841	1.44961
z	-17.91390	18.36100	0.44710
μ [Debye]			7.26805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1530.95893233	Eh
CPCM Dielectric	-0.0148403	Eh
Nuclear Repulsion	2812.96406627	Eh
MP2 Energy	-1533.2228616	Eh
Dispersion correction	-0.044522526	Eh

Report data

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