/9f-pcpr3/9f-pcpr3-11-c4 9f-pcpr3-11-c4-orcasp

Title:	/9f-pcpr3/9f-pcpr3-11-c4 9f-pcpr3-11-c4-orcasp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/397
Program:	Orca 5.0.3 - RELEASE
Author:	Ser, Cher Tian
Formula:	C19H25O2PPd
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
/9f-pcpr3/9f-pcpr3-11-c4 9f-pcpr3-11-c4-orcasp
Pd	-0.947150	1.209980	0.030170
O	-2.824720	1.096430	0.669880
H	-2.952140	2.074180	0.572510
O	-1.376640	3.200180	0.055290
H	-1.159840	3.485540	0.966370
H	0.079810	2.776670	-1.662330
C	0.678520	1.897920	-1.378820
C	1.212220	1.832770	-0.065110
C	1.172760	1.006650	-2.394220
C	2.204660	0.139350	-2.120430
C	2.777530	0.048580	-0.804160
C	2.255110	0.877780	0.246670
C	2.799460	0.761990	1.550810
C	3.816320	-0.150850	1.822600
C	4.337880	-0.963180	0.786820
C	3.830940	-0.857040	-0.505770
H	0.750600	1.069040	-3.408680
H	2.612490	-0.507790	-2.912620
H	1.060110	2.680120	0.621030
H	5.147570	-1.676110	1.004790
H	4.235450	-1.485820	-1.314960
H	2.395520	1.401350	2.351450
H	4.220360	-0.237230	2.842660
P	-0.946460	-1.106380	0.148400
C	-1.328360	-1.696770	1.837290
H	-1.276090	-2.797550	1.905700
C	-0.797240	-0.915140	3.028380
H	-0.360920	-1.492760	3.858580
H	-0.285710	0.038330	2.812220
C	-2.277530	-0.979720	2.771890
H	-2.891580	-1.619910	3.424860
H	-2.765480	-0.077510	2.364590
C	0.551260	-2.118460	-0.171010
C	0.850230	-2.755920	-1.505180
H	0.111280	-2.623390	-2.310950
H	1.897850	-2.757500	-1.842670
C	0.470850	-3.626470	-0.335930
H	-0.516230	-4.116460	-0.345590
H	1.257700	-4.220440	0.155080
H	1.412530	-1.751370	0.408910
C	-2.193860	-1.857260	-0.955440
C	-3.523390	-1.173040	-1.205990
H	-3.680600	-0.219600	-0.670250
H	-4.398290	-1.835650	-1.297440
H	-2.205220	-2.960480	-0.924490
C	-2.491520	-1.203220	-2.296490
H	-1.963100	-0.261240	-2.520910
H	-2.635810	-1.868630	-3.162630

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	2.036170
Pd1	O2	1.986804
Pd1	P24	2.319375
Pd1	C8	2.249405
Pd1	C7	2.258610
O2	H3	0.990814
O4	H5	0.979030
H6	C7	1.100470
C7	C8	1.419477
C7	C9	1.438636
C8	H19	1.100876
C8	C12	1.448044
C9	C10	1.375495
C9	H17	1.100564
C10	C11	1.438397
C10	H18	1.101218
C11	C12	1.436920
C11	C16	1.420865
C12	C13	1.417923
C13	H22	1.101351
C13	C14	1.393252
C14	H23	1.100560
C14	C15	1.415890
C15	H20	1.100626
C15	C16	1.392495
C16	H21	1.101717
P24	C25	1.829414
P24	C41	1.827099
P24	C33	1.835618
C25	C30	1.512799
C25	H26	1.104142
C25	C27	1.520437
C27	C30	1.503734
C27	H29	1.103401
C27	H28	1.101477
C30	H32	1.103617
C30	H31	1.101486
C33	C37	1.519131
C33	H40	1.101294
C33	C34	1.508558
C34	H35	1.101307
C34	C37	1.506297
C34	H36	1.100641
C37	H39	1.101374
C37	H38	1.102048
C41	C46	1.521442
C41	H45	1.103713
C41	C42	1.516108
C42	C46	1.501618
C42	H44	1.101302
C42	H43	1.104889
C46	H48	1.101721
C46	H47	1.103140

Solvation input


CPCM Dielectric	-0.01516039Eh
Parameters:
Epsilon	2.2099
Refrac	1.4224
Epsilon function type	CPCM
Radii (Å):
Pd	2.0200
O	2.2940
H	1.2000
C	1.8500
P	2.1200

Total SCF energy

	Value	Units
Total Energy	-1355.27491965	Eh
Nuclear Repulsion	2507.84810021	Eh
Electronic Energy	-3863.12301986	Eh
One Electron Energy	-6895.62509710	Eh
Two Electron Energy	3032.50207724	Eh
Potential Energy	-2626.85290129	Eh
Kinetic Energy	1271.57798164	Eh
Virial Ratio	2.06582132
MP2 Energy	-1357.30328573	Eh
Dispersion correction	-0.044109781	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	59.11559	-56.49648	2.61911
y	-96.80479	94.28463	-2.52015
z	-1.26902	1.00319	-0.26583
μ [Debye]			9.26330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1355.27491965	Eh
CPCM Dielectric	-0.01516039	Eh
Nuclear Repulsion	2507.84810021	Eh
MP2 Energy	-1357.30328573	Eh
Dispersion correction	-0.044109781	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License