/9g-pet3/9g-pet3-15-t2 9g-pet3-15-t2-orcasp

Title:	/9g-pet3/9g-pet3-15-t2 9g-pet3-15-t2-orcasp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/330
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-pet3-15-t2 9g-pet3-15-t2-orcasp
Pd	-0.256170	-0.263230	0.396650
O	-0.366970	-2.153980	0.963030
H	0.561790	-2.451810	1.033440
O	-0.061380	1.828180	-0.263380
O	-0.379620	1.018270	-2.477230
H	0.533820	2.399360	0.256540
B	0.001730	2.033600	-1.652630
O	0.419410	3.255470	-2.096000
C	1.750670	-0.331430	0.611470
C	2.595500	0.083230	-0.418410
C	2.340680	-0.774120	1.837310
C	3.717730	-0.765090	2.017600
C	4.592930	-0.328050	0.980810
C	4.015770	0.100590	-0.270890
C	4.887260	0.526120	-1.317380
C	6.262960	0.536180	-1.140780
C	6.830680	0.117330	0.093870
C	6.010900	-0.305570	1.130010
H	1.688280	-1.126000	2.652740
H	4.155340	-1.098460	2.972950
H	2.184710	0.391570	-1.395730
H	7.923640	0.128880	0.223650
H	6.445760	-0.633400	2.087680
H	4.444160	0.849220	-2.273100
H	6.921320	0.868870	-1.958020
H	-0.500940	0.196880	-1.932380
H	0.468320	3.280850	-3.068030
P	-2.630940	-0.374800	0.207780
C	-3.134720	-1.937270	-0.645710
C	-2.601290	-2.043550	-2.075250
H	-2.966930	-1.226030	-2.729880
H	-2.909660	-3.001610	-2.540400
H	-1.492090	-2.018800	-2.075280
C	-3.573750	0.951100	-0.693960
C	-3.497170	2.325110	-0.022860
H	-2.444670	2.642320	0.116500
H	-4.006180	3.094210	-0.638410
H	-3.984200	2.325170	0.972910
C	-3.491730	-0.471080	1.851960
C	-3.071970	-1.687820	2.682670
H	-3.424800	-1.587650	3.728820
H	-1.969350	-1.811020	2.674000
H	-3.503560	-2.622990	2.273420
H	-2.690770	-2.740070	-0.021810
H	-4.241900	-2.032060	-0.606290
H	-3.133050	0.996700	-1.712040
H	-4.627820	0.615470	-0.808910
H	-4.591070	-0.443120	1.680890
H	-3.223850	0.468700	2.379360

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	1.976866
Pd1	C9	2.019457
Pd1	O4	2.201722
Pd1	P28	2.384880
O2	H3	0.977883
O4	H6	0.975103
O4	B7	1.405772
O5	H26	0.993107
O5	B7	1.362457
B7	O8	1.365284
O8	H27	0.973591
C9	C10	1.395111
C9	C11	1.430654
C10	C14	1.428016
C10	H21	1.104073
C11	C12	1.388831
C11	H19	1.101985
C12	H20	1.102421
C12	C13	1.425452
C13	C18	1.425975
C13	C14	1.443468
C14	C15	1.426784
C15	C16	1.387025
C15	H24	1.101877
C16	C17	1.422006
C16	H25	1.100910
C17	H22	1.100699
C17	C18	1.387253
C18	H23	1.101684
P28	C34	1.860117
P28	C39	1.858375
P28	C29	1.850284
C29	H44	1.109428
C29	H45	1.111929
C29	C30	1.529519
C30	H32	1.108754
C30	H33	1.109476
C30	H31	1.109311
C34	H46	1.110307
C34	H47	1.112171
C34	C35	1.531059
C35	H37	1.108832
C35	H38	1.108493
C35	H36	1.108061
C39	H48	1.112922
C39	C40	1.531905
C39	H49	1.110449
C40	H41	1.108581
C40	H42	1.109515
C40	H43	1.108286

Solvation input


CPCM Dielectric	-0.01432874Eh
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	-1417.06288776	Eh
Nuclear Repulsion	2390.66763716	Eh
Electronic Energy	-3807.73052492	Eh
One Electron Energy	-6750.53121926	Eh
Two Electron Energy	2942.80069433	Eh
Potential Energy	-2750.48420739	Eh
Kinetic Energy	1333.42131962	Eh
Virial Ratio	2.06272704
MP2 Energy	-1419.13034395	Eh
Dispersion correction	-0.040216321	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.51219	-23.43745	-1.92526
y	11.36368	-9.79233	1.57134
z	-21.53508	20.83835	-0.69673
μ [Debye]			6.56020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1417.06288776	Eh
CPCM Dielectric	-0.01432874	Eh
Nuclear Repulsion	2390.66763716	Eh
MP2 Energy	-1419.13034395	Eh
Dispersion correction	-0.040216321	Eh

Report data

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