/9h-pme3/9h-pme3-03-c1 9h-pme3-03-c1-orcasp

Title:	/9h-pme3/9h-pme3-03-c1 9h-pme3-03-c1-orcasp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/294
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-pme3-03-c1 9h-pme3-03-c1-orcasp
Pd	-1.209000	0.097190	0.689000
O	-0.848360	1.752340	1.768720
H	-0.918360	1.408770	2.682440
O	-2.572280	-0.679830	2.092160
O	-4.557450	-0.394990	0.675740
H	-3.116830	0.073840	2.401540
B	-3.534190	-1.355790	0.986520
O	-4.094030	-2.575750	1.487190
C	-2.455690	-1.511250	-0.252390
C	-1.145470	-2.037460	-0.060380
C	-2.878310	-1.270010	-1.612150
C	-2.111810	-1.653820	-2.689990
C	-0.814770	-2.250560	-2.511500
C	-0.307590	-2.419820	-1.178850
C	0.985770	-2.971950	-0.997000
C	1.766520	-3.340700	-2.091190
C	1.265770	-3.178870	-3.405910
C	-0.005260	-2.647740	-3.609340
H	-3.870260	-0.811250	-1.746300
H	-2.481580	-1.513890	-3.719200
H	-0.845570	-2.425870	0.930190
H	1.882620	-3.477250	-4.267110
H	-0.396630	-2.517760	-4.630730
H	1.366040	-3.102250	0.028810
H	2.769610	-3.765840	-1.935220
H	-3.400240	-3.234130	1.654630
H	-5.408670	-0.772050	0.957710
P	0.266900	1.151100	-0.652000
C	1.867330	1.339870	0.221120
H	2.323460	0.341080	0.364800
H	1.628180	1.781070	1.207360
H	2.562230	1.991380	-0.346180
C	0.730670	0.559330	-2.323550
H	1.260860	-0.409080	-2.260220
H	-0.178160	0.423490	-2.938750
H	1.391110	1.313320	-2.797970
C	-0.334690	2.858250	-0.931330
H	-0.610470	3.262970	0.061320
H	0.445820	3.481010	-1.412830
H	-1.236550	2.823220	-1.572530

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	2.105030
Pd1	O2	2.008825
Pd1	C10	2.263258
Pd1	C9	2.242215
Pd1	P28	2.255502
O2	H3	0.978685
O4	H6	0.979933
O4	B7	1.613887
O5	H27	0.972757
O5	B7	1.437631
B7	O8	1.432618
B7	C9	1.649918
O8	H26	0.971002
C9	C10	1.424936
C9	C11	1.444213
C10	H21	1.105455
C10	C14	1.448868
C11	H19	1.101100
C11	C12	1.377161
C12	C13	1.438843
C12	H20	1.102535
C13	C18	1.420673
C13	C14	1.435910
C14	C15	1.417990
C15	C16	1.393843
C15	H24	1.101757
C16	H25	1.100573
C16	C17	1.416131
C17	H22	1.100545
C17	C18	1.392480
C18	H23	1.101500
P28	C37	1.831474
P28	C29	1.832853
P28	C33	1.832854
C29	H30	1.107375
C29	H32	1.108684
C29	H31	1.106580
C33	H36	1.108944
C33	H35	1.105846
C33	H34	1.105862
C37	H39	1.108543
C37	H38	1.106891
C37	H40	1.107121

Solvation input


CPCM Dielectric	-0.01468487Eh
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	-1299.52173125	Eh
Nuclear Repulsion	2049.20333359	Eh
Electronic Energy	-3348.72506484	Eh
One Electron Energy	-5911.79424912	Eh
Two Electron Energy	2563.06918427	Eh
Potential Energy	-2515.95125025	Eh
Kinetic Energy	1216.42951900	Eh
Virial Ratio	2.06830828
MP2 Energy	-1301.35783494	Eh
Dispersion correction	-0.036306288	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.45352	-22.46517	2.98836
y	-40.04162	40.15153	0.10991
z	-76.67158	74.56388	-2.10770
μ [Debye]			9.29922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1299.52173125	Eh
CPCM Dielectric	-0.01468487	Eh
Nuclear Repulsion	2049.20333359	Eh
MP2 Energy	-1301.35783494	Eh
Dispersion correction	-0.036306288	Eh

Report data

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