/9g-pet3/9g-pet3-05-c2 9g-pet3-05-c2-orcasp

Title:	/9g-pet3/9g-pet3-05-c2 9g-pet3-05-c2-orcasp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/350
Program:	Orca 5.0.3 - RELEASE
Author:	Ser, Cher Tian
Formula:	C16H26BO4PPd
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

49
/9g-pet3/9g-pet3-05-c2 9g-pet3-05-c2-orcasp
Pd	1.024260	0.423570	-0.046080
O	1.138580	2.527690	-0.522140
H	0.373230	2.754550	-1.084830
B	2.357480	2.291030	-1.451660
O	3.377860	3.281840	-1.292150
O	1.791840	2.072440	-2.758550
O	2.957930	0.984570	-0.898660
H	3.581060	1.273820	-0.203590
C	-0.852920	0.292600	0.560950
C	-1.873150	0.469470	-0.373370
C	-1.200360	0.131460	1.938070
C	-2.526840	0.155630	2.346920
C	-3.585560	0.333490	1.408760
C	-3.247430	0.498700	0.015500
C	-4.301990	0.675120	-0.929200
C	-5.628080	0.689490	-0.522190
C	-5.960230	0.527650	0.850630
C	-4.957830	0.353680	1.793950
H	-0.405810	-0.002930	2.688490
H	-2.779200	0.039160	3.413500
H	-1.636760	0.586420	-1.444430
H	-7.015680	0.542450	1.162290
H	-5.209170	0.229200	2.859290
H	-4.042460	0.801620	-1.992260
H	-6.429760	0.828280	-1.263730
H	2.505290	2.140300	-3.415510
H	2.978570	4.167250	-1.318010
P	1.298480	-1.773110	0.120390
C	1.979890	-2.399580	-1.489270
C	1.328680	-1.780090	-2.730460
H	0.240440	-1.981240	-2.774650
H	1.469110	-0.679320	-2.744560
H	1.785670	-2.198850	-3.650070
C	-0.085770	-2.913930	0.583080
C	-1.181880	-3.084520	-0.469170
H	-1.990650	-3.731890	-0.075160
H	-1.633670	-2.109850	-0.737210
H	-0.797220	-3.559310	-1.393530
C	2.621550	-2.203730	1.347670
C	2.304040	-1.740910	2.770420
H	1.391110	-2.226280	3.170690
H	3.137630	-1.981730	3.460110
H	2.141850	-0.643800	2.796490
H	1.907500	-3.509390	-1.483620
H	3.059160	-2.140660	-1.462220
H	2.792710	-3.301520	1.298760
H	3.544490	-1.713800	0.972390
H	0.383810	-3.889970	0.835520
H	-0.514740	-2.502460	1.520280

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	2.160329
Pd1	O7	2.186480
Pd1	P28	2.219980
Pd1	C9	1.977231
O2	H3	0.976650
O2	B4	1.551042
B4	O5	1.431196
B4	O6	1.440726
B4	O7	1.540515
O5	H27	0.971623
O6	H26	0.972220
O7	H8	0.977281
C9	C10	1.394671
C9	C11	1.429385
C10	C14	1.428538
C10	H21	1.103054
C11	C12	1.388269
C11	H19	1.101136
C12	H20	1.102199
C12	C13	1.425716
C13	C18	1.425449
C13	C14	1.443191
C14	C15	1.426772
C15	H24	1.101569
C15	C16	1.387220
C16	H25	1.100834
C16	C17	1.421672
C17	C18	1.387416
C17	H22	1.100602
C18	H23	1.101643
P28	C29	1.856822
P28	C39	1.855307
P28	C34	1.852485
C29	H44	1.112183
C29	H45	1.110223
C29	C30	1.532447
C30	H33	1.109001
C30	H32	1.109781
C30	H31	1.107556
C34	H49	1.109805
C34	C35	1.528983
C34	H48	1.112154
C35	H38	1.108075
C35	H37	1.107222
C35	H36	1.108350
C39	H47	1.110263
C39	H46	1.112129
C39	C40	1.529455
C40	H41	1.108712
C40	H42	1.108395
C40	H43	1.109340

Solvation input


CPCM Dielectric	-0.01481776Eh
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	-1417.10277202	Eh
Nuclear Repulsion	2449.71458954	Eh
Electronic Energy	-3866.81736156	Eh
One Electron Energy	-6868.99988059	Eh
Two Electron Energy	3002.18251903	Eh
Potential Energy	-2750.56237749	Eh
Kinetic Energy	1333.45960547	Eh
Virial Ratio	2.06272643
MP2 Energy	-1419.17492254	Eh
Dispersion correction	-0.041757388	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-72.39585	72.52844	0.13259
y	-48.16231	45.46440	-2.69791
z	1.13430	-0.32916	0.80514
μ [Debye]			7.16434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1417.10277202	Eh
CPCM Dielectric	-0.01481776	Eh
Nuclear Repulsion	2449.71458954	Eh
MP2 Energy	-1419.17492254	Eh
Dispersion correction	-0.041757388	Eh

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