SP_C22

Title:	SP_C22
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396173
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C19H28AuNP
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

50
SP_C22
C	-2.745751	-1.465120	1.765431
H	-1.811813	-1.971896	1.481642
H	-3.513352	-2.251007	1.844440
C	-3.154528	-0.565518	0.677170
C	-3.651881	0.234186	-0.117445
H	-4.297178	0.893354	-0.685905
C	-2.226263	1.672575	3.504293
H	-1.618970	2.582031	3.532088
H	-3.259078	1.754294	3.856056
C	-1.732181	0.499340	3.080252
C	-2.600792	-0.740395	3.115694
H	-2.195429	-1.474232	3.831342
H	-3.598609	-0.462770	3.484603
Au	-1.613759	-0.026875	-0.946670
P	0.230673	0.057541	-2.347351
C	-0.202827	-0.425853	-4.043189
C	0.945404	1.719945	-2.478588
C	1.591076	-1.039282	-1.859963
H	1.227134	-2.073554	-1.782821
H	2.388378	-0.986297	-2.616475
H	1.989681	-0.725720	-0.885760
H	-0.590444	-1.454671	-4.046669
H	0.688268	-0.369564	-4.686334
H	-0.978320	0.248179	-4.434332
H	0.193413	2.413025	-2.882336
H	1.821413	1.701571	-3.144296
H	1.248210	2.068681	-1.481393
C	-0.349740	0.371531	2.541574
C	0.386453	-0.817944	2.659757
C	0.277077	1.437747	1.875223
C	1.671955	-0.945798	2.147596
H	-0.047538	-1.679868	3.174559
C	1.564183	1.336132	1.364361
H	-0.263848	2.378575	1.738679
C	2.297232	0.131620	1.478921
H	2.194138	-1.897198	2.260393
H	2.005436	2.200092	0.864626
N	3.542013	0.002840	0.931960
C	4.185223	1.036049	0.131597
C	4.359565	-1.195969	1.062412
H	3.490634	1.446949	-0.619935
H	4.523235	1.880101	0.762681
C	5.362678	0.305584	-0.512260
H	4.413362	-1.531106	2.111153
H	3.936514	-2.031790	0.471310
C	5.721483	-0.759351	0.523954
H	5.034980	-0.173273	-1.449424
H	6.194943	0.981566	-0.753371
H	6.316968	-0.310669	1.335259
H	6.296728	-1.598572	0.108597

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	H3	1.101396
C1	C4	1.469930
C1	H2	1.099817
C1	C11	1.539302
C4	Au14	2.302382
C4	C5	1.232193
C5	Au14	2.215786
C5	H6	1.083539
C7	C10	1.341793
C7	H9	1.094131
C7	H8	1.093932
C10	C28	1.489178
C10	C11	1.514161
C11	H12	1.102265
C11	H13	1.099458
Au14	P15	2.317534
P15	C17	1.814291
P15	C16	1.815891
P15	C18	1.814184
C16	H22	1.099421
C16	H23	1.100388
C16	H24	1.099410
C17	H27	1.098957
C17	H26	1.100407
C17	H25	1.099483
C18	H20	1.100367
C18	H21	1.098307
C18	H19	1.099147
C28	C30	1.404898
C28	C29	1.403851
C29	H32	1.093747
C29	C31	1.389666
C30	H34	1.093801
C30	C33	1.388505
C31	H36	1.091128
C31	C35	1.413834
C33	C35	1.414685
C33	H37	1.091268
C35	N38	1.365734
N38	C39	1.456647
N38	C40	1.456898
C39	H42	1.106771
C39	H41	1.102766
C39	C43	1.527917
C40	C46	1.528199
C40	H44	1.102302
C40	H45	1.107687
C43	H47	1.102255
C43	H48	1.098977
C43	C46	1.528583
C46	H49	1.101877
C46	H50	1.098963

Solvation input


CPCM Dielectric	-0.07610133870651Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1272.71820831883360	Eh
Nuclear Repulsion	2227.01667567661480	Eh
Electronic Energy	-3499.65110712785599	Eh
One Electron Energy	-6194.01747774371961	Eh
Two Electron Energy	2694.36637061586362	Eh
Potential Energy	-2450.00610131191297	Eh
Kinetic Energy	1177.28789299307914	Eh
Virial Ratio	2.08105945529019
Dispersion correction	-0.031354241	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.71820832	Eh
Final Single Point Energy	-1272.74956256
CPCM Dielectric	-0.07610134	Eh
Nuclear Repulsion	2227.01667568	Eh
Dispersion correction	-0.031354241	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License