/9h-pme3/9h-pme3-05-c2 9h-pme3-05-c2-orcasp

Title:	/9h-pme3/9h-pme3-05-c2 9h-pme3-05-c2-orcasp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/290
Program:	Orca 5.0.3 - RELEASE
Author:	Ser, Cher Tian
Formula:	C13H20BO4PPd
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

40
/9h-pme3/9h-pme3-05-c2 9h-pme3-05-c2-orcasp
Pd	0.187880	0.783480	-1.041940
O	-0.141430	2.726880	-1.873200
H	-0.728710	3.241950	-1.286540
B	1.304480	3.214390	-1.606370
O	1.176530	4.139100	-0.519580
O	1.976360	3.626950	-2.803770
O	2.033830	1.915770	-1.188420
H	2.536640	1.657440	-1.985550
C	-1.674490	0.098580	-0.959440
C	-2.468110	0.287160	0.171050
C	-2.257620	-0.510900	-2.114820
C	-3.587780	-0.906780	-2.119150
C	-4.416390	-0.723540	-0.973110
C	-3.841550	-0.106360	0.197670
C	-4.665820	0.083890	1.346490
C	-5.993930	-0.317090	1.345050
C	-6.558910	-0.926590	0.191760
C	-5.784040	-1.123940	-0.942160
H	-1.645090	-0.660410	-3.017810
H	-4.024530	-1.368600	-3.019530
H	-2.050580	0.757040	1.077200
H	-7.614080	-1.239320	0.201150
H	-6.217280	-1.593330	-1.839670
H	-4.227080	0.558810	2.238470
H	-6.616620	-0.161990	2.239480
H	1.478850	4.347590	-3.224670
H	2.024190	4.596690	-0.392240
P	0.809900	-1.154850	-0.170830
C	2.644340	-1.290320	-0.121180
H	3.052650	-0.379610	0.357980
H	3.031700	-1.336060	-1.157650
H	2.968830	-2.194260	0.432970
C	0.295440	-1.418700	1.572810
H	0.668180	-0.579340	2.191090
H	-0.810530	-1.427520	1.618660
H	0.695300	-2.376440	1.963010
C	0.263620	-2.688800	-1.021290
H	0.607000	-2.663990	-2.073600
H	0.672850	-3.587640	-0.517600
H	-0.842810	-2.724420	-1.018650

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	2.139215
Pd1	O7	2.170500
Pd1	P28	2.214241
Pd1	C9	1.986030
O2	B4	1.549038
O2	H3	0.976916
B4	O7	1.546948
B4	O6	1.433665
B4	O5	1.432680
O5	H27	0.971664
O6	H26	0.971594
O7	H8	0.977225
C9	C11	1.430528
C9	C10	1.394060
C10	H21	1.102827
C10	C14	1.428952
C11	C12	1.387828
C11	H19	1.101334
C12	C13	1.426036
C12	H20	1.102140
C13	C18	1.425393
C13	C14	1.442941
C14	C15	1.426676
C15	H24	1.101667
C15	C16	1.387322
C16	H25	1.100820
C16	C17	1.421538
C17	C18	1.387496
C17	H22	1.100578
C18	H23	1.101612
P28	C29	1.840105
P28	C33	1.836999
P28	C37	1.837037
C29	H32	1.108821
C29	H31	1.107434
C29	H30	1.107115
C33	H34	1.107127
C33	H36	1.108788
C33	H35	1.106955
C37	H39	1.108642
C37	H38	1.107195
C37	H40	1.107006

Solvation input


CPCM Dielectric	-0.01553822Eh
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	-1299.58132459	Eh
Nuclear Repulsion	1924.10184119	Eh
Electronic Energy	-3223.68316578	Eh
One Electron Energy	-5662.41079920	Eh
Two Electron Energy	2438.72763342	Eh
Potential Energy	-2516.05417789	Eh
Kinetic Energy	1216.47285330	Eh
Virial Ratio	2.06831922
MP2 Energy	-1301.40828664	Eh
Dispersion correction	-0.033653542	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-72.47912	73.06053	0.58141
y	-39.78585	37.06984	-2.71601
z	27.69864	-26.83094	0.86770
μ [Debye]			7.39643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1299.58132459	Eh
CPCM Dielectric	-0.01553822	Eh
Nuclear Repulsion	1924.10184119	Eh
MP2 Energy	-1301.40828664	Eh
Dispersion correction	-0.033653542	Eh

Report data

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