SP_D9

Title:	SP_D9
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374836
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H20AuNP
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

39
SP_D9
Au	-0.392366	-2.412676	-0.040554
C	-1.057121	-0.482997	-0.265073
C	-0.332536	0.598500	-0.586986
C	0.257898	2.905401	-0.410786
C	-0.868889	2.013919	-0.724882
H	-1.056897	2.235413	-1.803184
C	1.156792	0.710746	-0.842643
H	1.364862	0.647373	-1.924905
H	1.739790	-0.074747	-0.343944
C	1.504111	2.114844	-0.337826
P	0.357463	-4.617707	0.221674
C	-0.903375	-5.774186	0.847650
C	0.955532	-5.385535	-1.318472
H	-2.129776	-0.272218	-0.118170
C	1.747538	-4.791117	1.387237
H	1.437564	-4.439518	2.382292
H	2.066991	-5.841985	1.457616
H	2.594844	-4.177049	1.048565
H	-1.269869	-5.425790	1.824417
H	-0.482604	-6.785248	0.957164
H	-1.752708	-5.808580	0.149595
H	0.146204	-5.394333	-2.063213
H	1.289443	-6.417888	-1.133783
H	1.794683	-4.799862	-1.721708
H	-1.809401	2.246466	-0.205012
H	1.720047	2.093853	0.753130
H	2.370200	2.607389	-0.802676
C	0.165561	4.318632	-0.196501
C	-1.083872	4.974282	-0.289856
C	1.322456	5.070428	0.113592
C	-1.175808	6.339665	-0.083867
H	-1.987650	4.412458	-0.529826
C	1.234464	6.434143	0.330965
H	2.295859	4.583884	0.189767
C	-0.015403	7.063009	0.228848
H	-2.137191	6.849760	-0.158792
H	2.123382	7.017138	0.575884
C	-0.108492	8.485639	0.450148
N	-0.182915	9.625296	0.627403

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Au1	C2	2.053283
Au1	P11	2.343751
C2	C3	1.341002
C2	H14	1.102995
C3	C5	1.519902
C3	C7	1.515275
C4	C28	1.432364
C4	C10	1.477616
C4	C5	1.470730
C5	H6	1.116755
C5	H25	1.099502
C7	H8	1.103902
C7	C10	1.531980
C7	H9	1.097992
C10	H27	1.099453
C10	H26	1.112319
P11	C15	1.822338
P11	C13	1.821894
P11	C12	1.821813
C12	H20	1.100585
C12	H19	1.099896
C12	H21	1.099923
C13	H23	1.100618
C13	H24	1.099903
C13	H22	1.099877
C15	H17	1.100603
C15	H16	1.099927
C15	H18	1.099866
C28	C30	1.414129
C28	C29	1.414099
C29	H32	1.090893
C29	C31	1.383891
C30	C33	1.383731
C30	H34	1.090890
C31	H36	1.090902
C31	C35	1.402696
C33	H37	1.090891
C33	C35	1.402878
C35	C38	1.442746
C38	N39	1.155758

Solvation input


CPCM Dielectric	-0.09568826099321Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1153.54326687393950	Eh
Nuclear Repulsion	1497.46066038243725	Eh
Electronic Energy	-2650.90233857124622	Eh
One Electron Energy	-4580.22680700625824	Eh
Two Electron Energy	1929.32446843501180	Eh
Potential Energy	-2212.37879721139961	Eh
Kinetic Energy	1058.83553033746011	Eh
Virial Ratio	2.08944518182753
Dispersion correction	-0.016317260	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1153.54326687	Eh
Final Single Point Energy	-1153.55958413
CPCM Dielectric	-0.09568826	Eh
Nuclear Repulsion	1497.46066038	Eh
Dispersion correction	-0.016317260	Eh

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