/9f-pcpr3/9f-pcpr3-03-c1 9f-pcpr3-03-c1-orcasp

Title:	/9f-pcpr3/9f-pcpr3-03-c1 9f-pcpr3-03-c1-orcasp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/413
Program:	Orca 5.0.3 - RELEASE
Author:	Ser, Cher Tian
Formula:	C19H26BO4PPd
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

52
/9f-pcpr3/9f-pcpr3-03-c1 9f-pcpr3-03-c1-orcasp
Pd	-1.053480	-0.440250	0.598610
O	-2.798870	0.277380	1.288340
H	-3.019000	-0.386740	1.972800
O	-1.616390	-2.410060	1.137370
O	-2.056380	-2.836120	-1.242380
H	-2.583860	-2.467240	0.993180
B	-1.038760	-3.007120	-0.233790
O	-0.687420	-4.388190	-0.083100
C	0.214660	-1.965160	-0.482140
C	1.018750	-1.455870	0.576380
C	0.667680	-1.726180	-1.832330
C	1.905610	-1.184430	-2.094230
C	2.771490	-0.746250	-1.029800
C	2.302970	-0.837110	0.324440
C	3.144230	-0.393350	1.375740
C	4.415610	0.111280	1.110980
C	4.883710	0.189310	-0.222480
C	4.070870	-0.227610	-1.274720
H	0.006450	-2.060690	-2.646680
H	2.266460	-1.085180	-3.131300
H	0.831030	-1.780050	1.615960
H	5.891420	0.581620	-0.427210
H	4.429590	-0.163960	-2.314240
H	2.777890	-0.465270	2.412130
H	5.060440	0.443930	1.938360
H	0.011230	-4.495020	0.583140
H	-2.318300	-3.719770	-1.554000
P	-0.673010	1.658270	-0.171960
C	-0.756890	2.985190	1.076780
H	-0.514980	3.977710	0.658230
C	-1.754910	2.950340	2.215530
H	-2.192440	3.917530	2.507770
H	-2.426830	2.075320	2.227880
C	-0.299600	2.710180	2.500390
H	0.292330	3.493290	2.999930
H	0.012020	1.678240	2.733770
C	-1.886870	2.053830	-1.472140
C	-3.352470	1.686280	-1.353110
H	-3.652960	1.156160	-0.434390
H	-4.070060	2.423600	-1.745690
C	-2.481000	0.939690	-2.322640
H	-2.219080	-0.102670	-2.069170
H	-2.579180	1.142180	-3.400690
H	-1.636170	2.996780	-1.989250
C	0.911910	1.970130	-1.014420
C	1.348200	3.370120	-1.410210
H	0.718680	4.228870	-1.125750
H	1.826800	3.477790	-2.396080
H	1.142050	1.168380	-1.733500
C	2.082220	2.629430	-0.323870
H	1.936300	2.966930	0.713510
H	3.081410	2.221260	-0.534100

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	2.118320
Pd1	O2	2.009255
Pd1	P28	2.267669
Pd1	C9	2.258661
Pd1	C10	2.307838
O2	H3	0.978774
O4	H6	0.979826
O4	B7	1.603190
O5	B7	1.442929
O5	H27	0.972906
B7	O8	1.433004
B7	C9	1.648763
O8	H26	0.971288
C9	C10	1.423517
C9	C11	1.444075
C10	C14	1.447604
C10	H21	1.105015
C11	C12	1.376428
C11	H19	1.101039
C12	C13	1.440403
C12	H20	1.102532
C13	C18	1.420339
C13	C14	1.435873
C14	C15	1.417700
C15	C16	1.393254
C15	H24	1.101581
C16	H25	1.100463
C16	C17	1.415388
C17	H22	1.100591
C17	C18	1.393463
C18	H23	1.101514
P28	C37	1.822194
P28	C29	1.824035
P28	C45	1.821803
C29	H30	1.103993
C29	C31	1.514599
C29	C34	1.520332
C31	C34	1.502248
C31	H32	1.101042
C31	H33	1.103308
C34	H36	1.102939
C34	H35	1.101446
C37	H44	1.104268
C37	C38	1.515666
C37	C41	1.522383
C38	H40	1.101224
C38	H39	1.102437
C38	C41	1.502280
C41	H43	1.101287
C41	H42	1.104248
C45	C46	1.518872
C45	H49	1.101292
C45	C50	1.510351
C46	H48	1.101177
C46	H47	1.102118
C46	C50	1.505836
C50	H51	1.100616
C50	H52	1.099627

Solvation input


CPCM Dielectric	-0.01468383Eh
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	-1530.92835614	Eh
Nuclear Repulsion	3013.18141610	Eh
Electronic Energy	-4544.10977224	Eh
One Electron Energy	-8146.74510962	Eh
Two Electron Energy	3602.63533738	Eh
Potential Energy	-2977.73479249	Eh
Kinetic Energy	1446.80643635	Eh
Virial Ratio	2.05814317
MP2 Energy	-1533.20630003	Eh
Dispersion correction	-0.048322364	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	71.81084	-69.61729	2.19354
y	49.86126	-47.31006	2.55120
z	-43.17704	42.98884	-0.18819
μ [Debye]			8.56539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1530.92835614	Eh
CPCM Dielectric	-0.01468383	Eh
Nuclear Repulsion	3013.1814161	Eh
MP2 Energy	-1533.20630003	Eh
Dispersion correction	-0.048322364	Eh

Report data

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