NBO_TSF3b-chair

Title:	NBO_TSF3b-chair
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/114563
Program:	Orca 6.1.x - STABLE
Author:	García-Padilla, Eduardo
Formula:	C9H17AuN2O2P
Calculation type:	Single point
Method:	DFT ( b3lyp )

JOB |

Atomic coordinates [Å]

32
NBO_TSF3b-chair
P	0.380556	-0.108578	-2.910067
Au	-0.071144	-0.538035	-0.634812
C	2.069597	0.541109	-3.217284
H	2.808351	-0.182726	-2.861772
H	2.218652	0.718172	-4.287320
H	2.204727	1.478535	-2.670509
C	-0.745220	1.130127	-3.663561
H	-0.662960	2.074599	-3.118306
H	-0.484482	1.291647	-4.714614
H	-1.776875	0.773559	-3.595575
C	0.243458	-1.588807	-3.988055
H	-0.771071	-1.992519	-3.926068
H	0.467232	-1.323667	-5.026549
H	0.947875	-2.353254	-3.648022
C	-0.475575	-0.904909	1.343505
C	0.605368	-1.192415	2.305416
H	1.546630	-1.493235	1.843605
C	-1.727496	-0.568801	1.922940
H	-2.531661	-0.220846	1.281682
H	-2.076422	-1.080477	2.821512
N	-0.292374	0.608079	3.752094
C	-0.795091	-0.060355	4.942812
H	-0.039196	0.031918	5.723865
H	-1.712595	0.440502	5.251499
H	-0.995016	-1.123020	4.755630
C	0.901778	0.249742	3.059458
H	1.797556	0.182942	3.672142
C	0.920881	1.349514	2.014368
O	1.795353	1.812531	1.343461
O	-0.402444	1.761166	1.908457
H	0.349589	-1.876520	3.122595
N	-1.187382	1.013406	2.838147

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	1.835575
P1	C11	1.836282
P1	Au2	2.359079
P1	C7	1.835624
Au2	C15	2.052291
C3	H6	1.093614
C3	H5	1.094781
C3	H4	1.093656
C7	H8	1.093662
C7	H9	1.094891
C7	H10	1.093652
C11	H13	1.094917
C11	H14	1.093712
C11	H12	1.093661
C15	C18	1.419866
C15	C16	1.475253
C16	H17	1.090750
C16	H31	1.095995
C16	C26	1.654163
C18	H20	1.091326
C18	H19	1.085802
N21	N32	1.341875
N21	C22	1.455107
N21	C26	1.426236
C22	H23	1.090842
C22	H24	1.089935
C22	H25	1.097390
C26	C28	1.517260
C26	H27	1.087319
C28	O29	1.195492
C28	O30	1.389915
O30	N32	1.428144

Solvation input


CPCM Dielectric	-0.08231649031426Eh
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	-1089.84213899031465	Eh
Nuclear Repulsion	1350.78314671576209	Eh
Electronic Energy	-2440.54167533388863	Eh
One Electron Energy	-4210.73041693243795	Eh
Two Electron Energy	1770.18874159854931	Eh
Potential Energy	-2085.77833392170032	Eh
Kinetic Energy	995.93619493138590	Eh
Virial Ratio	2.09428911664908

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	15.677017222	-15.897897100	-0.220879878
y	61.266263754	-62.714291976	-1.448028221
z	86.491813257	-84.499863442	1.991949814
μ [Debye]			6.284688829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1089.84213899	Eh
Dispersion correction	-0.07135766	Eh
Final Single Point Energy	-1089.91349664	Eh
CPCM Dielectric	-0.08231649	Eh
Nuclear Repulsion	1350.78314672	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License