/9h-pme3/9h-pme3-06-c2-h2o 9h-pme3-06-c2-h2o-orcasp

Title:	/9h-pme3/9h-pme3-06-c2-h2o 9h-pme3-06-c2-h2o-orcasp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/288
Program:	Orca 5.0.3 - RELEASE
Author:	Ser, Cher Tian
Formula:	C13H22BO5PPd
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

43
/9h-pme3/9h-pme3-06-c2-h2o 9h-pme3-06-c2-h2o-orcasp
Pd	-1.048800	0.054370	0.156480
O	-1.550300	-2.020240	0.534310
H	-1.255400	-2.296350	1.423150
B	-3.057390	-1.751880	0.630780
O	-3.479770	-2.321610	1.869860
O	-3.737190	-2.195140	-0.582720
O	-3.173020	-0.224160	0.585120
H	-3.715960	-0.022040	-0.200330
O	-1.781850	-1.442240	-2.397570
H	-1.118690	-1.943790	-1.885260
H	-2.604790	-1.727460	-1.920480
H	0.659700	-0.568800	-2.259280
H	3.080670	-0.986690	-2.655570
C	1.378800	-0.458610	-1.432230
C	2.729150	-0.690440	-1.653880
H	5.428470	-1.076310	-1.804050
C	0.905940	-0.082530	-0.134990
C	3.685170	-0.555750	-0.604260
C	5.078400	-0.783190	-0.801540
C	1.822380	0.062970	0.904230
C	3.217960	-0.173020	0.706400
C	5.979020	-0.642040	0.244450
H	7.051860	-0.822530	0.077940
H	1.487020	0.358290	1.912130
C	4.169650	-0.037320	1.760520
C	5.519480	-0.266000	1.535970
H	3.811510	0.251690	2.761470
H	6.240590	-0.158320	2.360730
H	-4.330590	-1.934430	2.134260
H	-3.912610	-3.149760	-0.517090
P	-0.813320	2.207330	-0.279750
C	-2.453520	3.042920	-0.290830
H	-3.070520	2.602590	-1.098420
H	-2.349490	4.133550	-0.462440
H	-2.960960	2.859090	0.675630
C	0.188680	3.198270	0.897620
H	1.220340	2.797200	0.908740
H	0.204160	4.267050	0.602810
H	-0.239520	3.098080	1.913650
C	-0.101910	2.608250	-1.923380
H	-0.129800	3.700150	-2.113270
H	0.942410	2.243550	-1.960690
H	-0.681490	2.072650	-2.700280

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	2.184862
Pd1	P31	2.209295
Pd1	O2	2.167548
Pd1	C17	1.981087
O2	B4	1.533833
O2	H3	0.976340
B4	O7	1.532770
B4	O5	1.427696
B4	O6	1.459859
O5	H29	0.971448
O6	H30	0.972820
O7	H8	0.975996
O9	H11	0.993074
O9	H10	0.976624
H12	C14	1.101480
H13	C15	1.102140
C14	C15	1.387919
C14	C17	1.431036
C15	C18	1.426120
H16	C19	1.101587
C17	C20	1.393202
C18	C21	1.443121
C18	C19	1.425391
C19	C22	1.387492
C20	C21	1.429151
C20	H24	1.102517
C21	C25	1.426638
C22	H23	1.100585
C22	C26	1.421481
C25	H27	1.101677
C25	C26	1.387357
C26	H28	1.100829
P31	C40	1.835309
P31	C32	1.840812
P31	C36	1.836346
C32	H34	1.108939
C32	H33	1.107602
C32	H35	1.106948
C36	H37	1.106934
C36	H38	1.108803
C36	H39	1.107118
C40	H42	1.106798
C40	H41	1.108640
C40	H43	1.107409

Solvation input


CPCM Dielectric	-0.01523051Eh
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	-1375.84107184	Eh
Nuclear Repulsion	2138.95290079	Eh
Electronic Energy	-3514.79397263	Eh
One Electron Energy	-6196.69270455	Eh
Two Electron Energy	2681.89873192	Eh
Potential Energy	-2668.40591767	Eh
Kinetic Energy	1292.56484582	Eh
Virial Ratio	2.06442712
MP2 Energy	-1377.79092341	Eh
Dispersion correction	-0.036239082	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	76.05045	-75.88035	0.17010
y	8.53012	-5.78734	2.74278
z	-15.06186	15.35763	0.29578
μ [Debye]			7.02533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1375.84107184	Eh
CPCM Dielectric	-0.01523051	Eh
Nuclear Repulsion	2138.95290079	Eh
MP2 Energy	-1377.79092341	Eh
Dispersion correction	-0.036239082	Eh

Report data

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