/9g-pet3/9g-pet3-06-c2-h2o 9g-pet3-06-c2-h2o-orcasp

Title:	/9g-pet3/9g-pet3-06-c2-h2o 9g-pet3-06-c2-h2o-orcasp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/348
Program:	Orca 5.0.3 - RELEASE
Author:	Ser, Cher Tian
Formula:	C16H28BO5PPd
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

52
/9g-pet3/9g-pet3-06-c2-h2o 9g-pet3-06-c2-h2o-orcasp
Pd	0.707530	0.553430	-0.738380
O	0.786660	2.681110	-1.152400
H	0.374880	2.893980	-2.011540
B	2.302930	2.690960	-1.373810
O	2.985920	3.236740	-0.203430
O	2.516890	3.345770	-2.625040
O	2.694150	1.209870	-1.379590
H	3.351970	1.105450	-0.666460
O	1.347360	2.227220	1.788220
H	2.056730	2.626010	1.217680
H	0.554250	2.533350	1.307740
C	-1.202220	0.351930	-0.252110
C	-1.629750	0.621860	1.047140
C	-2.179810	0.047520	-1.250940
C	-3.533610	0.029040	-0.942370
C	-3.992930	0.301790	0.379120
C	-3.014960	0.607950	1.395090
C	-3.466110	0.883650	2.720390
C	-4.817520	0.857120	3.032030
C	-5.780330	0.553870	2.030710
C	-5.373910	0.282610	0.732270
H	-1.860170	-0.169930	-2.282040
H	-4.275530	-0.199760	-1.724670
H	-0.899540	0.858620	1.838080
H	-6.849970	0.537120	2.289470
H	-6.115790	0.049100	-0.047920
H	-2.717780	1.120750	3.493100
H	-5.149730	1.073440	4.058990
H	3.003040	4.206990	-0.273270
H	3.385470	3.095130	-2.980570
P	0.918210	-1.593680	-0.226330
C	0.610400	-1.978200	1.554050
C	1.498720	-1.166380	2.500500
H	1.429040	-0.075330	2.297720
H	1.201030	-1.342630	3.553660
H	2.565010	-1.460320	2.410530
C	2.660330	-2.138220	-0.561770
C	2.972010	-3.610650	-0.294310
H	2.780950	-3.889270	0.761580
H	2.369140	-4.284840	-0.935430
H	4.039270	-3.826700	-0.503500
C	-0.159300	-2.777470	-1.148570
C	0.046230	-2.708430	-2.662310
H	-0.698310	-3.335280	-3.192380
H	1.053720	-3.064090	-2.959270
H	-0.056340	-1.666090	-3.027810
H	0.018940	-3.800150	-0.753480
H	-1.198070	-2.497490	-0.875660
H	0.726940	-3.073340	1.703450
H	-0.461830	-1.739420	1.713890
H	2.869170	-1.853020	-1.613620
H	3.297340	-1.472860	0.058070

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	2.169031
Pd1	O7	2.188315
Pd1	P31	2.217355
Pd1	C12	1.980961
O2	B4	1.532382
O2	H3	0.976216
B4	O6	1.428332
B4	O7	1.531899
B4	O5	1.460870
O5	H29	0.972911
O6	H30	0.971418
O7	H8	0.975800
O9	H10	0.993859
O9	H11	0.976524
C12	C13	1.394165
C12	C14	1.430388
C13	H24	1.102201
C13	C17	1.428310
C14	H22	1.101191
C14	C15	1.388644
C15	C16	1.425378
C15	H23	1.102174
C16	C17	1.443036
C16	C21	1.425549
C17	C18	1.426873
C18	C19	1.387131
C18	H27	1.101497
C19	C20	1.421832
C19	H28	1.100820
C20	H25	1.100621
C20	C21	1.387338
C21	H26	1.101639
P31	C32	1.847256
P31	C37	1.855809
P31	C42	1.847407
C32	C33	1.530990
C32	H49	1.111411
C32	H50	1.110064
C33	H34	1.111920
C33	H36	1.109716
C33	H35	1.108526
C37	H51	1.109658
C37	C38	1.528636
C37	H52	1.110265
C38	H41	1.108820
C38	H40	1.108611
C38	H39	1.108619
C42	H48	1.109915
C42	H47	1.110738
C42	C43	1.529189
C43	H44	1.108267
C43	H46	1.109317
C43	H45	1.108925

Solvation input


CPCM Dielectric	-0.01491188Eh
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	-1493.36922552	Eh
Nuclear Repulsion	2667.82805722	Eh
Electronic Energy	-4161.19728274	Eh
One Electron Energy	-7409.67534804	Eh
Two Electron Energy	3248.47806530	Eh
Potential Energy	-2902.92232300	Eh
Kinetic Energy	1409.55309748	Eh
Virial Ratio	2.05946291
MP2 Energy	-1495.56380079	Eh
Dispersion correction	-0.044019809	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.69331	48.03191	0.33860
y	-43.90069	41.04474	-2.85596
z	47.77455	-48.25290	-0.47834
μ [Debye]			7.41053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1493.36922552	Eh
CPCM Dielectric	-0.01491188	Eh
Nuclear Repulsion	2667.82805722	Eh
MP2 Energy	-1495.56380079	Eh
Dispersion correction	-0.044019809	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License