SP_A1_B3LYPD3BJ

Title:	SP_A1_B3LYPD3BJ
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/114535
Program:	Orca 6.1.x - STABLE
Author:	García-Padilla, Eduardo
Formula:	C12H17AuP
Calculation type:	Single point
Method:	DFT ( b3lyp )

JOB |

Atomic coordinates [Å]

31
SP_A1_B3LYPD3BJ
P	-0.880952	0.114847	-2.464931
Au	0.408504	-0.209150	-0.556848
C	-2.427392	1.038377	-2.130236
H	-2.183549	2.012333	-1.697416
H	-2.984254	1.180515	-3.062061
H	-3.040951	0.477716	-1.419932
C	-1.398655	-1.445077	-3.273190
H	-1.986529	-2.042644	-2.571506
H	-2.004307	-1.217056	-4.156341
H	-0.514763	-2.014823	-3.572388
C	0.000963	1.074610	-3.752390
H	0.915815	0.549062	-4.038666
H	-0.641604	1.195082	-4.630583
H	0.265887	2.058443	-3.355695
C	2.101525	-0.083013	0.977079
C	1.162399	-0.829738	1.609588
H	1.222895	-1.914486	1.499418
C	3.191512	0.595281	0.705583
H	3.337504	1.121584	-0.232562
H	3.996409	0.638926	1.438689
C	0.153232	-0.327087	2.565011
C	0.077366	1.031890	2.919714
C	-0.745388	-1.242520	3.136431
C	-0.878650	1.460838	3.835033
H	0.770148	1.741569	2.476394
C	-1.700817	-0.808081	4.055143
H	-0.689062	-2.292964	2.863441
C	-1.770543	0.542759	4.404283
H	-0.930485	2.510589	4.108126
H	-2.388707	-1.522912	4.496537
H	-2.515532	0.881636	5.118117

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	1.831574
P1	C3	1.832049
P1	Au2	2.325608
P1	C11	1.832067
Au2	C15	2.288048
Au2	C16	2.376327
C3	H6	1.093310
C3	H4	1.093336
C3	H5	1.094804
C7	H8	1.093180
C7	H9	1.094881
C7	H10	1.093341
C11	H14	1.093380
C11	H13	1.094819
C11	H12	1.093210
C15	C18	1.312198
C15	C16	1.356327
C16	H17	1.092005
C16	C21	1.477806
C18	H19	1.085553
C18	H20	1.089591
C21	C22	1.406552
C21	C23	1.404299
C22	H25	1.086335
C22	C24	1.391320
C23	H27	1.086797
C23	C26	1.394853
C24	C28	1.400853
C24	H29	1.085930
C26	H30	1.085820
C26	C28	1.396971
C28	H31	1.086004

Solvation input


CPCM Dielectric	-0.07265978597116Eh
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

Total SCF energy

	Value	Units
Total Energy	-944.30625798745587	Eh
Nuclear Repulsion	1086.31653717820677	Eh
Electronic Energy	-2030.54542468032309	Eh
One Electron Energy	-3482.33382765229544	Eh
Two Electron Energy	1451.78840297197235	Eh
Potential Energy	-1795.23519171448197	Eh
Kinetic Energy	850.92893372702611	Eh
Virial Ratio	2.10973574943731

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-63.435211075	62.854471186	-0.580739888
y	26.753436401	-26.564785894	0.188650507
z	75.255264747	-77.126389464	-1.871124717
μ [Debye]			5.002859998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-944.30625799	Eh
Dispersion correction	-0.0671542	Eh
Final Single Point Energy	-944.37341219	Eh
CPCM Dielectric	-0.07265979	Eh
Nuclear Repulsion	1086.31653718	Eh

Report data

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