E23

Title:	E23
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484873
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H25FAuNP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

46
E23
C	-0.082055	3.038487	1.444138
H	-0.003643	2.053758	1.907443
H	-0.581120	3.694966	2.160530
C	-0.933088	2.932739	0.250160
C	-1.583082	2.975267	-0.781651
H	-2.143222	3.228677	-1.660652
C	2.337437	3.632419	-1.146514
H	2.835025	3.180531	-1.997842
H	2.180234	4.705888	-1.175118
C	1.950059	2.914522	-0.092563
C	1.310168	3.593407	1.094629
H	1.936118	3.482527	1.984262
H	1.229794	4.660811	0.884837
Au	-1.461105	0.780787	-0.335586
P	-1.771409	-1.475829	-0.179186
C	-3.517446	-1.930721	-0.266766
C	-0.953383	-2.457689	-1.452750
C	-1.186295	-2.083544	1.417843
H	-1.768484	-1.605637	2.208084
H	-1.311852	-3.166822	1.476761
H	-0.135851	-1.823138	1.546527
H	-4.068671	-1.414858	0.521027
H	-3.621387	-3.010926	-0.139984
H	-3.922783	-1.636788	-1.236452
H	-1.324779	-2.152562	-2.432846
H	-1.169417	-3.516676	-1.294549
H	0.122028	-2.289502	-1.412919
C	2.125165	1.437825	-0.057307
C	2.375873	0.764717	1.141375
C	2.080139	0.677007	-1.224310
C	2.618414	-0.590704	1.134240
H	2.436237	1.289220	2.088095
C	2.321764	-0.689782	-1.208883
H	1.845870	1.156330	-2.167843
C	2.612649	-1.376426	-0.024908
H	2.279753	-1.236019	-2.142028
N	2.948539	-2.739214	0.019915
C	3.223166	-3.372751	-1.260875
C	2.114004	-3.595075	0.863749
H	3.647091	-4.360182	-1.068037
H	2.321713	-3.503492	-1.877318
H	3.953753	-2.789748	-1.823902
H	1.156586	-3.826907	0.377820
H	2.643033	-4.533441	1.044078
H	1.914774	-3.125325	1.823434
F	2.928124	-1.176306	2.321642

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	H2	1.091096
C1	H3	1.092359
C1	C11	1.538953
C1	C4	1.470042
C4	C5	1.220219
C4	Au14	2.291898
C5	Au14	2.242676
C5	H6	1.072668
C7	H9	1.085296
C7	H8	1.084692
C7	C10	1.332760
C10	C28	1.487461
C10	C11	1.509891
C11	H13	1.090791
C11	H12	1.093414
Au14	P15	2.283214
P15	C16	1.806445
P15	C18	1.806150
P15	C17	1.804212
C16	H23	1.092575
C16	H24	1.091323
C16	H22	1.091138
C17	H26	1.092315
C17	H27	1.089212
C17	H25	1.091616
C18	H19	1.091705
C18	H21	1.089864
C18	H20	1.092120
C28	C29	1.397415
C28	C30	1.393832
C29	H32	1.083986
C29	C31	1.376969
C30	H34	1.083922
C30	C33	1.388068
C31	C35	1.400363
C31	F46	1.359696
C33	C35	1.399247
C33	H36	1.082081
C35	N37	1.404287
N37	C39	1.463217
N37	C38	1.455064
C38	H42	1.091169
C38	H40	1.091750
C38	H41	1.099869
C39	H44	1.092209
C39	H45	1.086901
C39	H43	1.098418

Solvation input


CPCM Dielectric	-0.08203713414530Eh
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
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-1295.03679493709637	Eh
Nuclear Repulsion	2145.67305262666605	Eh
Electronic Energy	-3440.62364131724007	Eh
One Electron Energy	-6065.73431777940095	Eh
Two Electron Energy	2625.11067646216088	Eh
Potential Energy	-2495.65096240483672	Eh
Kinetic Energy	1200.61416746774034	Eh
Virial Ratio	2.07864527175163

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	219.196504057	-221.864616961	-2.668112904
y	-103.769509721	103.082033267	-0.687476454
z	37.789719969	-38.287061550	-0.497341581
μ [Debye]			7.116489250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1295.03679494	Eh
Dispersion correction	-0.12866811	Eh
Final Single Point Energy	-1295.16554631	Eh
CPCM Dielectric	-0.08203713	Eh
Nuclear Repulsion	2145.67305263	Eh
Zero point vibrational energy	0.38440097	Eh


Total enthalpy	-1294.75461897	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.040833	Eh
Rotational entropy	0.01665804	Eh
Translational entropy	0.02112299	Eh
Final entropy	0.07861403	Eh
Final Gibbs free energy	-1294.833233	Eh

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