/2g-pcy3/2g-pcy3-84-lig 2g-pcy3-84-lig-orcasp

Title:	/2g-pcy3/2g-pcy3-84-lig 2g-pcy3-84-lig-orcasp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1767
Program:	Orca 5.0.3 - RELEASE
Author:	Ser, Cher Tian
Formula:	C18H33P
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

52
/2g-pcy3/2g-pcy3-84-lig 2g-pcy3-84-lig-orcasp
P	-0.124890	0.058170	1.056630
C	-1.277250	-1.309020	0.446250
C	-1.332320	-1.600270	-1.061730
H	-0.334980	-1.958540	-1.400190
H	-1.544380	-0.672800	-1.634020
C	-2.378820	-2.677110	-1.389560
H	-2.386270	-2.885630	-2.480540
C	-2.122730	-3.965440	-0.597330
H	-1.156440	-4.408860	-0.929360
H	-2.904770	-4.721750	-0.819750
C	-2.055670	-3.688610	0.909990
H	-1.825300	-4.621180	1.467350
H	-3.056250	-3.352030	1.264010
H	-3.391570	-2.287650	-1.138930
C	-1.020070	-2.604070	1.241230
H	-0.003640	-2.990160	0.997410
H	-1.014900	-2.384030	2.329540
H	-2.281100	-0.938710	0.759870
C	-0.659400	1.534870	0.010090
C	-2.160120	1.829620	0.194000
H	-2.771150	0.970300	-0.151650
C	-2.591710	3.098610	-0.556190
H	-2.484660	2.924990	-1.650910
H	-3.669660	3.296920	-0.376650
C	-1.746400	4.313550	-0.156430
H	-2.052240	5.208810	-0.737870
H	-1.937270	4.554460	0.913780
C	-0.251810	4.029940	-0.346730
H	-0.039180	3.895090	-1.431470
H	0.356020	4.898220	-0.015070
H	-2.374320	1.948920	1.280900
H	-0.479020	1.321680	-1.067380
C	0.177280	2.766590	0.411690
H	1.257860	2.572570	0.247360
H	0.059550	2.931550	1.506530
C	1.539160	-0.450390	0.291630
C	2.695160	-0.045300	1.229880
H	2.747620	1.066020	1.284040
H	2.477910	-0.388390	2.262710
C	4.043930	-0.594910	0.745740
H	4.859810	-0.260560	1.421050
C	4.337670	-0.179650	-0.701230
H	4.470500	0.925340	-0.743370
C	3.190260	-0.580470	-1.636470
H	3.395810	-0.239500	-2.673490
H	3.124260	-1.691390	-1.680300
H	5.295550	-0.621890	-1.047710
H	4.023280	-1.706800	0.807970
C	1.844490	-0.017010	-1.153190
H	1.885760	1.093140	-1.204270
H	1.032780	-0.328220	-1.840040
H	1.489380	-1.564830	0.303370

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
P1	C36	1.900768
P1	C19	1.887217
P1	C2	1.889367
C2	H18	1.114990
C2	C15	1.541197
C2	C3	1.536835
C3	H4	1.112475
C3	C6	1.536951
C3	H5	1.110264
C6	C8	1.533951
C6	H7	1.110754
C6	H14	1.113623
C8	C11	1.533997
C8	H9	1.113814
C8	H10	1.110433
C11	H13	1.113453
C11	H12	1.110589
C11	C15	1.535713
C15	H17	1.110344
C15	H16	1.114291
C19	C20	1.540409
C19	H32	1.113072
C19	C33	1.542222
C20	H31	1.114211
C20	H21	1.109623
C20	C22	1.536031
C22	C25	1.533113
C22	H24	1.110647
C22	H23	1.113560
C25	H27	1.113471
C25	H26	1.110451
C25	C28	1.533117
C28	H30	1.110570
C28	H29	1.113578
C28	C33	1.534722
C33	H34	1.110091
C33	H35	1.113439
C36	H52	1.115613
C36	C37	1.542967
C36	C49	1.539009
C37	H38	1.113875
C37	H39	1.109796
C37	C40	1.534810
C40	C42	1.533769
C40	H48	1.113822
C40	H41	1.110628
C42	H43	1.113743
C42	C44	1.533584
C42	H47	1.110477
C44	H45	1.110820
C44	H46	1.113742
C44	C49	1.536927
C49	H50	1.112091
C49	H51	1.107920

Solvation input


CPCM Dielectric	-0.00449846Eh
Parameters:
Epsilon	2.2099
Refrac	1.4224
Epsilon function type	CPCM
Radii (Å):
P	2.1200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1044.51073339	Eh
Nuclear Repulsion	1725.79363140	Eh
Electronic Energy	-2770.30436479	Eh
One Electron Energy	-4854.64402166	Eh
Two Electron Energy	2084.33965686	Eh
Potential Energy	-2085.37925695	Eh
Kinetic Energy	1040.86852356	Eh
Virial Ratio	2.00349920
MP2 Energy	-1046.00293691	Eh
Dispersion correction	-0.035160766	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.86636	-0.90660	-0.04023
y	-0.41048	0.30378	-0.10670
z	-6.85271	6.15706	-0.69565
μ [Debye]			1.79179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1044.51073339	Eh
CPCM Dielectric	-0.00449846	Eh
Nuclear Repulsion	1725.7936314	Eh
MP2 Energy	-1046.00293691	Eh
Dispersion correction	-0.035160766	Eh

Report data

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