SP_TSF3ciso_B3LYPD3BJ

Title:	SP_TSF3ciso_B3LYPD3BJ
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/114604
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_TSF3ciso_B3LYPD3BJ
P	-0.216734	0.152523	-2.912134
Au	0.321076	0.049391	-0.643421
C	-1.996828	-0.127829	-3.254406
H	-2.591014	0.624898	-2.728722
H	-2.188097	-0.056564	-4.330040
H	-2.287592	-1.119985	-2.897982
C	0.673890	-1.073682	-3.944854
H	0.445386	-2.083793	-3.593874
H	0.370564	-0.974401	-4.992243
H	1.751030	-0.904947	-3.859939
C	0.163361	1.782049	-3.663915
H	1.233881	1.984439	-3.570851
H	-0.118105	1.782987	-4.722034
H	-0.390941	2.564120	-3.137834
C	0.855593	-0.111945	1.434817
C	0.555199	-1.334221	2.249854
H	1.392363	-1.618859	2.895335
C	2.013164	0.589104	1.468167
H	2.096622	1.585773	1.040235
H	2.922914	0.185398	1.918638
N	-1.594850	-0.219944	2.361223
C	-2.342993	-0.821833	1.278049
H	-2.879324	-1.686623	1.669848
H	-3.043371	-0.085461	0.884020
H	-1.661243	-1.137834	0.465981
C	-0.661156	-0.978372	3.195024
H	-1.101925	-1.824845	3.714193
C	-0.195646	0.153020	4.085760
O	0.308817	0.178850	5.169791
O	-0.374859	1.298203	3.315629
H	0.276015	-2.195254	1.637150
N	-0.979790	0.924432	2.088158

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	C3	1.834252
P1	Au2	2.333867
P1	C11	1.834394
P1	C7	1.833930
Au2	C15	2.151932
C3	H6	1.093597
C3	H4	1.093617
C3	H5	1.094829
C7	H8	1.093492
C7	H10	1.093578
C7	H9	1.094937
C11	H13	1.094915
C11	H12	1.093451
C11	H14	1.093456
C15	C18	1.353718
C15	C16	1.499493
C16	H17	1.094764
C16	H31	1.093036
C16	C26	1.580979
C18	H19	1.087860
C18	H20	1.092496
N21	C26	1.463633
N21	C22	1.447499
N21	N32	1.327577
C22	H24	1.089969
C22	H23	1.090422
C22	H25	1.106388
C26	H27	1.086430
C26	C28	1.513327
C28	O30	1.391640
C28	O29	1.195940
O30	N32	1.418567

Solvation input


CPCM Dielectric	-0.08570296694875Eh
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	-1089.83579496590255	Eh
Nuclear Repulsion	1344.24724557649188	Eh
Electronic Energy	-2433.99652301177093	Eh
One Electron Energy	-4196.84393198102134	Eh
Two Electron Energy	1762.84740896925041	Eh
Potential Energy	-2085.84240638057872	Eh
Kinetic Energy	996.00661141467594	Eh
Virial Ratio	2.09420538224938

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-52.640023870	51.613212241	-1.026811629
y	-5.694042865	3.858885649	-1.835157216
z	79.451120697	-82.264224265	-2.813103568
μ [Debye]			8.927356117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1089.83579497	Eh
Dispersion correction	-0.07258986	Eh
Final Single Point Energy	-1089.90838483	Eh
CPCM Dielectric	-0.08570297	Eh
Nuclear Repulsion	1344.24724558	Eh

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