SP_F22

Title:	SP_F22
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484984
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C19H28AuNP
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

50
SP_F22
C	-1.280392	0.841468	-0.379820
H	-1.507472	-0.173470	-0.032611
H	-2.110511	1.130928	-1.029339
C	0.015931	0.833396	-1.159598
C	1.112606	1.342349	-0.588586
H	2.060372	1.365234	-1.121496
C	1.200443	1.890140	0.831904
H	2.110278	1.521146	1.300824
H	1.285891	2.985199	0.795252
C	-0.026948	1.567650	1.617365
C	-1.261161	1.811426	0.821251
H	-2.179817	1.730662	1.395952
H	-1.194577	2.830608	0.425725
Au	0.032603	0.033939	-3.061422
P	0.052384	-0.851292	-5.194710
C	0.826075	0.219976	-6.436819
C	0.942289	-2.424269	-5.344881
C	-1.593325	-1.202885	-5.870732
H	-2.177558	-0.281134	-5.903440
H	-1.510882	-1.616807	-6.878606
H	-2.106196	-1.918617	-5.225191
H	0.290464	1.170312	-6.481178
H	0.802685	-0.256979	-7.419621
H	1.861941	0.415848	-6.152788
H	1.980856	-2.284559	-5.038385
H	0.912707	-2.782342	-6.376784
H	0.481455	-3.166018	-4.689511
C	-0.014486	1.054541	2.893570
C	-1.229711	0.703767	3.585929
C	1.211298	0.834808	3.620528
C	-1.230604	0.189792	4.836267
H	-2.182058	0.839752	3.092217
C	1.231194	0.325288	4.872448
H	2.155989	1.096624	3.163961
C	0.005728	-0.025568	5.538389
H	-2.166060	-0.074639	5.309131
H	2.173898	0.192681	5.384591
N	0.015955	-0.527034	6.754751
C	1.242284	-0.844893	7.512197
C	-1.196807	-0.846236	7.533264
H	1.944194	-1.388406	6.880561
H	1.710090	0.085460	7.846053
C	0.730864	-1.673346	8.686383
H	-1.902564	-0.017358	7.487438
H	-1.668470	-1.739270	7.114009
C	-0.661855	-1.097014	8.939704
H	0.656899	-2.724057	8.394249
H	1.391669	-1.598650	9.549944
H	-0.585567	-0.150690	9.481352
H	-1.309997	-1.768300	9.502956

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	C11	1.543943
C1	H3	1.093051
C1	C4	1.512803
C1	H2	1.096457
C4	Au14	2.063091
C4	C5	1.337080
C5	H6	1.087556
C5	C7	1.524986
C7	H9	1.098999
C7	H8	1.088045
C7	C10	1.492460
C10	C28	1.375549
C10	C11	1.488793
C11	H13	1.095265
C11	H12	1.086615
Au14	P15	2.309750
P15	C17	1.813488
P15	C16	1.813573
P15	C18	1.813555
C16	H22	1.091781
C16	H24	1.091814
C16	H23	1.092672
C17	H26	1.092664
C17	H25	1.091824
C17	H27	1.091819
C18	H20	1.092675
C18	H19	1.091798
C18	H21	1.091802
C28	C29	1.441935
C28	C30	1.441977
C29	C31	1.351857
C29	H32	1.081299
C30	C33	1.351780
C30	H34	1.081407
C31	C35	1.438010
C31	H36	1.081019
C33	H37	1.081002
C33	C35	1.438174
C35	N38	1.315716
N38	C40	1.476064
N38	C39	1.476022
C39	H41	1.089517
C39	H42	1.093553
C39	C43	1.525319
C40	C46	1.525496
C40	H45	1.093504
C40	H44	1.089602
C43	H47	1.093072
C43	H48	1.089945
C43	C46	1.528397
C46	H49	1.093038
C46	H50	1.089938

Solvation input


CPCM Dielectric	-0.07067924423837Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM
Radii (Å):
C	1.8500
H	1.2000
Au	2.1700
P	2.1200
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1273.31898668061604	Eh
Nuclear Repulsion	1957.52309880836515	Eh
Electronic Energy	-3230.76011954576688	Eh
One Electron Energy	-5657.30259202836805	Eh
Two Electron Energy	2426.54247248260117	Eh
Potential Energy	-2451.80611164689071	Eh
Kinetic Energy	1178.48712496627468	Eh
Virial Ratio	2.08046915380349

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-3.731200426	3.515455662	-0.215744764
y	-8.416418748	7.645976033	-0.770442715
z	457.919130076	-452.432009478	5.487120598
μ [Debye]			14.094635530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1273.31898668	Eh
Dispersion correction	-0.12772026	Eh
Final Single Point Energy	-1273.44670694	Eh
CPCM Dielectric	-0.07067924	Eh
Nuclear Repulsion	1957.52309881	Eh

Report data

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