SP_F3c_B3LYPD3BJ

Title:	SP_F3c_B3LYPD3BJ
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/114574
Program:	Orca 6.1.x - STABLE
Author:	García-Padilla, Eduardo
Formula:	C9H17AuN2O2P
Calculation type:	Single point
Method:	DFT ( b3lyp )

JOB |

Atomic coordinates [Å]

32
SP_F3c_B3LYPD3BJ
P	0.109986	-0.149146	-2.787668
Au	0.058135	0.752184	-0.650240
C	-1.518300	-0.134849	-3.624950
H	-1.877048	0.893903	-3.713855
H	-1.423823	-0.576673	-4.622202
H	-2.235246	-0.712910	-3.035850
C	0.651064	-1.898852	-2.776265
H	-0.036219	-2.487481	-2.162929
H	0.657329	-2.290052	-3.798648
H	1.654948	-1.968238	-2.349220
C	1.261120	0.733834	-3.905490
H	2.271898	0.696885	-3.490657
H	1.252918	0.261622	-4.893213
H	0.952291	1.778594	-3.998030
C	-0.093009	0.903820	1.762140
C	-1.349255	0.216301	2.283391
H	-2.015315	-0.139349	1.494984
C	0.076627	2.142330	1.217460
H	1.069613	2.581576	1.162969
H	-0.779508	2.788271	1.039162
N	0.584890	-0.300279	3.592788
C	0.525174	0.747340	4.612012
H	0.190231	0.276365	5.538658
H	1.536211	1.134442	4.754815
H	-0.148779	1.582586	4.373273
C	-0.663181	-0.916085	3.097927
H	-1.259640	-1.425824	3.849335
C	-0.023760	-1.824992	2.055016
O	-0.321924	-2.900590	1.616292
O	1.064501	-1.108254	1.578420
H	-1.918264	0.881897	2.938303
N	1.078573	0.173169	2.321630

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
P1	C7	1.831493
P1	C11	1.831472
P1	C3	1.831000
P1	Au2	2.320276
Au2	C18	2.328337
Au2	C15	2.421862
C3	H4	1.093131
C3	H5	1.094827
C3	H6	1.093254
C7	H10	1.093145
C7	H9	1.094689
C7	H8	1.093171
C11	H13	1.094828
C11	H12	1.093217
C11	H14	1.093372
C15	C18	1.363583
C15	C16	1.523988
C15	N32	1.489793
C16	H31	1.093480
C16	C26	1.554498
C16	H17	1.091654
C18	H19	1.087165
C18	H20	1.087197
N21	N32	1.443509
N21	C22	1.462836
N21	C26	1.477087
C22	H24	1.091987
C22	H23	1.092098
C22	H25	1.099475
C26	C28	1.524019
C26	H27	1.086375
C28	O29	1.199288
C28	O30	1.387505
O30	N32	1.481420

Solvation input


CPCM Dielectric	-0.08785782669558Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM
Radii (Å):
P	2.1200
Au	2.1700
C	1.8500
H	1.2000
N	1.8900
O	2.1140

Total SCF energy

	Value	Units
Total Energy	-1089.88727166692343	Eh
Nuclear Repulsion	1368.75796003931714	Eh
Electronic Energy	-2458.55601474956165	Eh
One Electron Energy	-4246.12694803945396	Eh
Two Electron Energy	1787.57093328989254	Eh
Potential Energy	-2085.95556283539463	Eh
Kinetic Energy	996.06829116847121	Eh
Virial Ratio	2.09418930542242

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.422484098	-1.921194110	-1.498710012
y	-83.400945461	85.375543644	1.974598183
z	83.606612717	-84.763895362	-1.157282646
μ [Debye]			6.953791120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1089.88727167	Eh
Dispersion correction	-0.07000756	Eh
Final Single Point Energy	-1089.95727923	Eh
CPCM Dielectric	-0.08785783	Eh
Nuclear Repulsion	1368.75796004	Eh

Report data

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