/9g-pet3/9g-pet3-16-t2-h2o 9g-pet3-16-t2-h2o-orcasp

Title:	/9g-pet3/9g-pet3-16-t2-h2o 9g-pet3-16-t2-h2o-orcasp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/328
Program:	Orca 5.0.3 - RELEASE
Author:	Ser, Cher Tian
Formula:	C16H28BO5PPd
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

52
/9g-pet3/9g-pet3-16-t2-h2o 9g-pet3-16-t2-h2o-orcasp
Pd	-0.504790	-0.570810	0.111380
O	-0.491460	1.109210	1.485350
H	-0.053200	1.067010	2.354690
B	-0.409920	2.389370	0.882530
O	-0.594560	2.585420	-0.437830
O	-0.169660	3.419170	1.760250
O	-0.482510	-1.725050	-1.542080
H	0.423810	-2.091460	-1.593560
O	-0.366080	0.833850	-2.488140
H	-0.389590	-0.157160	-2.256100
H	0.542430	0.972150	-2.815090
C	1.516680	-0.627110	0.116010
C	2.265720	0.506380	-0.199560
C	2.215230	-1.836960	0.425320
C	3.603890	-1.886120	0.430180
C	4.382310	-0.733610	0.117890
C	3.693680	0.492780	-0.206130
C	4.466470	1.649300	-0.524160
C	5.852800	1.603620	-0.522900
C	6.530490	0.395060	-0.203070
C	5.808220	-0.747220	0.110050
H	1.645180	-2.747480	0.673000
H	4.125860	-2.824890	0.678440
H	1.764310	1.452390	-0.465740
H	7.630870	0.369660	-0.204880
H	6.328530	-1.686090	0.358130
H	3.938140	2.584430	-0.770370
H	6.434360	2.505330	-0.769320
H	-0.561150	1.815150	-1.094260
H	-0.092040	4.260280	1.276180
P	-2.878690	-0.666630	0.057970
C	-3.500550	-2.102420	1.057860
C	-3.002160	-2.083640	2.503550
H	-1.892950	-2.059700	2.533170
H	-3.340610	-2.983310	3.056230
H	-3.372790	-1.195960	3.056600
C	-3.624990	-0.999900	-1.605360
C	-3.630990	0.202430	-2.552160
H	-4.261080	1.031390	-2.169300
H	-2.608520	0.594880	-2.719180
H	-4.042230	-0.090780	-3.539450
C	-3.777890	0.816150	0.724520
C	-5.302270	0.732780	0.790730
H	-5.748370	0.548330	-0.207520
H	-5.642250	-0.080420	1.463570
H	-5.734630	1.679060	1.175680
H	-3.335100	1.010100	1.724220
H	-3.440740	1.662810	0.089070
H	-3.121680	-3.000930	0.526030
H	-4.609980	-2.140820	1.004970
H	-4.647930	-1.409440	-1.459860
H	-2.989810	-1.813150	-2.016810

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	O7	2.016605
Pd1	P31	2.376433
Pd1	O2	2.170354
Pd1	C12	2.022259
O2	B4	1.417339
O2	H3	0.974477
B4	O6	1.374265
B4	O5	1.347545
O5	H29	1.012587
O6	H30	0.973558
O7	H8	0.978939
O9	H11	0.975404
O9	H10	1.018085
C12	C14	1.430867
C12	C13	1.394792
C13	C17	1.428040
C13	H24	1.103267
C14	C15	1.389538
C14	H22	1.102429
C15	C16	1.425392
C15	H23	1.102440
C16	C17	1.443341
C16	C21	1.425997
C17	C18	1.426845
C18	C19	1.387083
C18	H27	1.101917
C19	H28	1.100916
C19	C20	1.422031
C20	C21	1.387271
C20	H25	1.100675
C21	H26	1.101700
P31	C37	1.853294
P31	C32	1.856874
P31	C42	1.857818
C32	H49	1.110723
C32	H50	1.111354
C32	C33	1.529302
C33	H35	1.108787
C33	H34	1.109864
C33	H36	1.109598
C37	H52	1.110910
C37	H51	1.111440
C37	C38	1.530380
C38	H40	1.107862
C38	H39	1.109401
C38	H41	1.108978
C42	H48	1.110991
C42	H47	1.110441
C42	C43	1.528093
C43	H45	1.108871
C43	H46	1.109309
C43	H44	1.108842

Solvation input


CPCM Dielectric	-0.01393502Eh
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	-1493.32913615	Eh
Nuclear Repulsion	2623.68637934	Eh
Electronic Energy	-4117.01551549	Eh
One Electron Energy	-7321.64809646	Eh
Two Electron Energy	3204.63258097	Eh
Potential Energy	-2902.80797992	Eh
Kinetic Energy	1409.47884377	Eh
Virial Ratio	2.05949028
MP2 Energy	-1495.51786663	Eh
Dispersion correction	-0.042458088	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.18140	-12.76744	-1.58604
y	32.91517	-32.60701	0.30816
z	-9.45986	10.69923	1.23937
μ [Debye]			5.17588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1493.32913615	Eh
CPCM Dielectric	-0.01393502	Eh
Nuclear Repulsion	2623.68637934	Eh
MP2 Energy	-1495.51786663	Eh
Dispersion correction	-0.042458088	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License