SP_F3-flat_B3LYPD3BJ

Title:	SP_F3-flat_B3LYPD3BJ
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/114579
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_F3-flat_B3LYPD3BJ
P	-0.064938	0.012178	-3.264902
Au	-0.084505	-0.029434	-0.896579
C	-0.590599	1.611264	-3.991500
H	0.078403	2.405853	-3.649884
H	-0.558076	1.551925	-5.084136
H	-1.609299	1.844048	-3.669448
C	-1.177154	-1.244990	-4.005520
H	-2.203252	-1.069424	-3.670910
H	-1.133806	-1.183371	-5.097583
H	-0.865597	-2.242596	-3.683771
C	1.589169	-0.322467	-3.983758
H	1.940266	-1.303375	-3.651636
H	1.533537	-0.305541	-5.076993
H	2.296237	0.439633	-3.644158
C	-0.091256	-0.088774	1.124839
C	0.774860	-1.013985	1.885440
H	1.806233	-0.943108	1.511034
C	-1.015113	0.764909	1.908566
H	-0.876705	1.816434	1.624820
H	-2.037783	0.518213	1.580453
N	-0.754942	-0.684631	3.736697
C	-1.104600	-0.924891	5.144082
H	-0.493503	-0.335257	5.841382
H	-2.155894	-0.668770	5.281931
H	-0.961746	-1.988439	5.348457
C	0.662868	-0.872401	3.413082
H	1.112293	-1.713912	3.937984
C	1.282897	0.471918	3.831668
O	2.422583	0.739920	4.114389
O	0.284940	1.397494	3.790523
H	0.450799	-2.023940	1.575319
N	-0.985867	0.658575	3.381817

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	Au2	2.368769
P1	C11	1.834342
P1	C3	1.833396
P1	C7	1.834669
Au2	C15	2.022300
C3	H5	1.094729
C3	H6	1.093460
C3	H4	1.093452
C7	H9	1.094659
C7	H8	1.093464
C7	H10	1.093530
C11	H13	1.094780
C11	H12	1.093506
C11	H14	1.093650
C15	C16	1.478068
C15	C18	1.482064
C16	H31	1.105079
C16	C26	1.538271
C16	H17	1.099515
C18	H20	1.101985
C18	N32	1.477373
C18	H19	1.097895
N21	C22	1.469938
N21	N32	1.408357
N21	C26	1.466346
C22	H23	1.098788
C22	H25	1.092388
C22	H24	1.090788
C26	H27	1.088874
C26	C28	1.538455
C28	O29	1.204425
C28	O30	1.361728
O30	N32	1.525776

Solvation input


CPCM Dielectric	-0.09132173821809Eh
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	-1089.86469822121398	Eh
Nuclear Repulsion	1294.64343709916193	Eh
Electronic Energy	-2384.41481489062426	Eh
One Electron Energy	-4097.90619904899813	Eh
Two Electron Energy	1713.49138415837410	Eh
Potential Energy	-2085.81750631133946	Eh
Kinetic Energy	995.95280809012559	Eh
Virial Ratio	2.09429351407842

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	9.495077070	-10.602975473	-1.107898403
y	0.770472885	-2.460087579	-1.689614694
z	128.308254255	-131.175753091	-2.867498836
μ [Debye]			8.916164465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1089.86469822	Eh
Dispersion correction	-0.06741823	Eh
Final Single Point Energy	-1089.93211645	Eh
CPCM Dielectric	-0.09132174	Eh
Nuclear Repulsion	1294.6434371	Eh

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