G14

Title:	G14
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484905
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H20AuNO2P
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

40
G14
C	-1.907784	-1.442692	-0.042501
H	-1.599234	-2.396874	-0.473325
H	-2.869676	-1.206717	-0.521239
C	-0.967013	-0.359423	-0.436237
C	-0.794701	0.534472	0.634737
H	0.008329	1.255572	0.684993
C	-2.153234	1.016358	1.268024
H	-2.047272	2.013346	1.676317
H	-3.048435	0.831342	0.688275
C	-1.470337	-0.086325	1.917958
C	-1.965430	-1.461180	1.493299
H	-1.298856	-2.232343	1.882289
H	-2.968979	-1.648923	1.879408
Au	-0.056791	-0.220598	-2.248163
P	0.969277	-0.050930	-4.321422
C	0.002874	0.909035	-5.513038
C	2.588817	0.754452	-4.263193
C	1.261282	-1.647631	-5.121183
H	0.309808	-2.163744	-5.261965
H	1.742235	-1.498230	-6.090649
H	1.904391	-2.259780	-4.486193
H	-0.969920	0.435554	-5.657877
H	0.530492	0.958229	-6.468409
H	-0.149546	1.919131	-5.128437
H	2.478524	1.763580	-3.861840
H	3.017574	0.805988	-5.266713
H	3.255008	0.186229	-3.611456
C	-0.779258	0.082341	3.229162
C	0.396150	-0.626141	3.483890
C	-1.304726	0.919126	4.210299
C	1.046130	-0.499247	4.698949
H	0.810504	-1.274761	2.720162
C	-0.667641	1.056049	5.435429
H	-2.222184	1.464254	4.022541
C	0.498191	0.343593	5.654572
H	1.960824	-1.038273	4.904347
H	-1.069105	1.701189	6.205009
N	1.184093	0.485160	6.951537
O	0.686277	1.220447	7.783588
O	2.213613	-0.140746	7.123307

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	1.536993
C1	H2	1.091456
C1	H3	1.100050
C1	C4	1.487800
C4	Au14	2.032450
C4	C5	1.405605
C5	C7	1.574445
C5	C10	1.577507
C5	H6	1.080448
C7	H8	1.082551
C7	H9	1.082462
C7	C10	1.450749
C10	C11	1.521735
C10	C28	1.491742
C11	H12	1.091021
C11	H13	1.091530
Au14	P15	2.319484
P15	C16	1.809811
P15	C17	1.809680
P15	C18	1.809513
C16	H23	1.092490
C16	H22	1.091554
C16	H24	1.091533
C17	H27	1.091535
C17	H26	1.092493
C17	H25	1.091599
C18	H20	1.092475
C18	H19	1.091556
C18	H21	1.091571
C28	C30	1.392464
C28	C29	1.395857
C29	H32	1.084287
C29	C31	1.383815
C30	H34	1.083581
C30	C33	1.387649
C31	H36	1.081389
C31	C35	1.387023
C33	H37	1.081495
C33	C35	1.383756
C35	N38	1.473981
N38	O39	1.216872
N38	O40	1.217035

Solvation input


CPCM Dielectric	-0.08361368127357Eh
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
O	2.1140

Total SCF energy

	Value	Units
Total Energy	-1266.31803752081896	Eh
Nuclear Repulsion	1733.52398520953034	Eh
Electronic Energy	-2999.75156781242322	Eh
One Electron Energy	-5204.90493931357651	Eh
Two Electron Energy	2205.15337150115329	Eh
Potential Energy	-2438.02007470472199	Eh
Kinetic Energy	1171.70203718390280	Eh
Virial Ratio	2.08075090537891

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	6.982486440	-8.548927243	-1.566440804
y	22.717226105	-22.951206183	-0.233980078
z	303.025424009	-308.210899993	-5.185475984
μ [Debye]			13.781525773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1266.31803752	Eh
Dispersion correction	-0.10740245	Eh
Final Single Point Energy	-1266.42632081	Eh
CPCM Dielectric	-0.08361368	Eh
Nuclear Repulsion	1733.52398521	Eh
Zero point vibrational energy	0.32423181	Eh


Total enthalpy	-1266.0791153	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03539217	Eh
Rotational entropy	0.01704082	Eh
Translational entropy	0.02107582	Eh
Final entropy	0.07350881	Eh
Final Gibbs free energy	-1266.15262411	Eh

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