/9h-pme3/9h-pme3-13-t1 9h-pme3-13-t1-orcasp

Title:	/9h-pme3/9h-pme3-13-t1 9h-pme3-13-t1-orcasp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/274
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-pme3-13-t1 9h-pme3-13-t1-orcasp
Pd	-0.114220	-0.416520	0.337820
O	0.840890	-2.129570	0.697570
H	0.405340	-2.779300	0.110330
O	-1.080410	1.424490	0.140690
O	-3.016010	1.364390	-1.185460
H	-0.954520	1.771540	-0.766100
B	-2.581490	0.897970	0.124200
O	-3.295850	1.369650	1.270890
C	-2.404690	-0.737490	0.249590
C	-1.890970	-1.484370	-0.837390
C	-2.790520	-1.465170	1.433140
C	-2.685200	-2.839100	1.505350
C	-2.163960	-3.605560	0.411200
C	-1.767510	-2.918330	-0.790100
C	-1.254500	-3.673370	-1.880270
C	-1.135430	-5.056980	-1.795920
C	-1.529250	-5.734830	-0.614420
C	-2.034310	-5.021190	0.466380
H	-3.189430	-0.879400	2.274830
H	-2.995850	-3.377500	2.415380
H	-1.722700	-0.978350	-1.804290
H	-1.431740	-6.829460	-0.554680
H	-2.338550	-5.544280	1.386530
H	-0.949980	-3.140330	-2.794810
H	-0.736120	-5.628790	-2.647320
H	-3.968110	1.196550	-1.285290
H	-3.385680	2.336350	1.204750
P	1.879270	0.380100	1.005930
C	3.265970	-0.193340	-0.041900
H	3.150350	0.217020	-1.063540
H	3.171610	-1.295840	-0.085010
H	4.248410	0.104580	0.377220
C	2.010940	2.207570	1.085610
H	1.934500	2.621960	0.061630
H	1.161150	2.598710	1.677140
H	2.971830	2.523240	1.539780
C	2.263380	-0.243350	2.681910
H	2.123440	-1.341440	2.635970
H	3.297900	0.012320	2.988130
H	1.537860	0.180120	3.402570

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	2.088469
Pd1	O2	1.994040
Pd1	P28	2.248328
Pd1	C10	2.382911
Pd1	C9	2.314532
O2	H3	0.978112
O4	H6	0.979061
O4	B7	1.590829
O5	B7	1.456559
O5	H26	0.971921
B7	C9	1.649761
B7	O8	1.430975
O8	H27	0.973115
C9	C10	1.415367
C9	C11	1.441934
C10	H21	1.104204
C10	C14	1.440042
C11	H19	1.100317
C11	C12	1.379852
C12	C13	1.433986
C12	H20	1.102058
C13	C18	1.422625
C13	C14	1.439646
C14	C15	1.421877
C15	C16	1.391283
C15	H24	1.101475
C16	C17	1.417927
C16	H25	1.100589
C17	H22	1.100587
C17	C18	1.390143
C18	H23	1.101300
P28	C33	1.833939
P28	C37	1.828972
P28	C29	1.830223
C29	H31	1.107370
C29	H30	1.107028
C29	H32	1.108876
C33	H36	1.108705
C33	H35	1.106816
C33	H34	1.107293
C37	H39	1.108769
C37	H38	1.107924
C37	H40	1.106823

Solvation input


CPCM Dielectric	-0.01442630Eh
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	-1299.52764686	Eh
Nuclear Repulsion	2006.69672177	Eh
Electronic Energy	-3306.22436863	Eh
One Electron Energy	-5828.08584192	Eh
Two Electron Energy	2521.86147330	Eh
Potential Energy	-2515.97409500	Eh
Kinetic Energy	1216.44644814	Eh
Virial Ratio	2.06829828
MP2 Energy	-1301.3573817	Eh
Dispersion correction	-0.034599585	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.19182	21.42486	2.23305
y	-38.38506	38.74258	0.35752
z	-0.34368	0.12610	-0.21758
μ [Debye]			5.77478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1299.52764686	Eh
CPCM Dielectric	-0.0144263	Eh
Nuclear Repulsion	2006.69672177	Eh
MP2 Energy	-1301.3573817	Eh
Dispersion correction	-0.034599585	Eh

Report data

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