/9h-pme3/9h-pme3-09-c3 9h-pme3-09-c3-orcasp

Title:	/9h-pme3/9h-pme3-09-c3 9h-pme3-09-c3-orcasp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/282
Program:	Orca 5.0.3 - RELEASE
Author:	Ser, Cher Tian
Formula:	C13H19O2PPd
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

36
/9h-pme3/9h-pme3-09-c3 9h-pme3-09-c3-orcasp
Pd	1.516990	-0.645590	-0.024130
O	3.558160	-1.438840	-0.477700
H	2.898530	-2.273660	-0.398640
O	1.531580	-2.711630	0.002330
H	0.936900	-3.045590	-0.696430
H	4.059220	-1.468620	0.360720
C	-0.418280	-0.379580	0.289010
C	-1.313890	-0.174250	-0.758930
C	-0.928830	-0.470260	1.621990
C	-2.287150	-0.345010	1.876410
C	-3.219790	-0.126120	0.819950
C	-2.718590	-0.045690	-0.530770
C	-3.646750	0.166260	-1.593430
C	-5.004550	0.296410	-1.339620
C	-5.496910	0.218880	-0.008380
C	-4.620150	0.011340	1.046930
H	-0.234440	-0.649000	2.457430
H	-2.665590	-0.420550	2.908850
H	-0.954860	-0.110630	-1.799410
H	-6.576100	0.321850	0.181650
H	-4.995960	-0.052600	2.080560
H	-3.263970	0.223840	-2.624980
H	-5.706940	0.458790	-2.171620
P	1.725310	1.577410	-0.033460
C	0.965480	2.428970	-1.476180
H	1.389370	2.008000	-2.408460
H	1.152330	3.521390	-1.440580
H	-0.124660	2.236510	-1.466440
C	1.029730	2.489310	1.405030
H	1.503960	2.118210	2.334340
H	1.200180	3.580750	1.310460
H	-0.055800	2.279760	1.466100
C	3.483060	2.128830	-0.091750
H	4.002640	1.784060	0.823460
H	3.974890	1.659570	-0.965600
H	3.560100	3.232930	-0.163150

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	P24	2.232759
Pd1	O4	2.066261
Pd1	O2	2.236369
Pd1	C7	1.978405
O2	H3	1.066905
O2	H6	0.977188
O4	H5	0.976442
C7	C9	1.430287
C7	C8	1.393720
C8	C12	1.428904
C8	H19	1.102519
C9	C10	1.387606
C9	H17	1.100948
C10	H18	1.102205
C10	C11	1.426127
C11	C12	1.442954
C11	C16	1.425280
C12	C13	1.426762
C13	C14	1.387436
C13	H22	1.101786
C14	C15	1.421488
C14	H23	1.100883
C15	C16	1.387610
C15	H20	1.100620
C16	H21	1.101686
P24	C33	1.843135
P24	C29	1.839741
P24	C25	1.839548
C25	H26	1.107269
C25	H27	1.108856
C25	H28	1.107042
C29	H32	1.107256
C29	H31	1.108710
C29	H30	1.107351
C33	H34	1.107447
C33	H36	1.109085
C33	H35	1.107120

Solvation input


CPCM Dielectric	-0.01398526Eh
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	-1123.89219029	Eh
Nuclear Repulsion	1522.94823466	Eh
Electronic Energy	-2646.84042495	Eh
One Electron Energy	-4619.87101881	Eh
Two Electron Energy	1973.03059386	Eh
Potential Energy	-2165.17784318	Eh
Kinetic Energy	1041.28565288	Eh
Virial Ratio	2.07933129
MP2 Energy	-1125.47255131	Eh
Dispersion correction	-0.030456103	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-101.28052	102.14839	0.86788
y	56.40417	-53.72285	2.68132
z	1.96014	-1.86451	0.09563
μ [Debye]			7.16762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1123.89219029	Eh
CPCM Dielectric	-0.01398526	Eh
Nuclear Repulsion	1522.94823466	Eh
MP2 Energy	-1125.47255131	Eh
Dispersion correction	-0.030456103	Eh

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