C14

Title:	C14
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396234
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H20AuNO2P
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
C14
C	-1.442305	-1.273960	2.589481
H	-0.628660	-1.786136	2.053852
H	-1.991590	-2.054287	3.139372
C	-2.384023	-0.698407	1.618793
C	-3.303364	-0.188822	0.975429
H	-4.249222	0.192613	0.608605
C	-0.603427	2.173700	3.038947
H	-0.076616	3.024216	2.597672
H	-1.508103	2.394156	3.613003
C	-0.157461	0.915462	2.918839
C	-0.894562	-0.229080	3.576743
H	-0.235655	-0.760320	4.281302
H	-1.725933	0.177322	4.169730
Au	-1.650120	-0.151563	-0.490414
P	-0.447756	0.078933	-2.459589
C	-1.452807	-0.381134	-3.899558
C	0.115611	1.774167	-2.773329
C	1.030095	-0.971224	-2.533576
H	0.746626	-2.022589	-2.383838
H	1.513867	-0.857442	-3.515309
H	1.737208	-0.675909	-1.746422
H	-1.767432	-1.430827	-3.810687
H	-0.864537	-0.252764	-4.820450
H	-2.347670	0.255874	-3.945596
H	-0.752266	2.447389	-2.818362
H	0.662310	1.815224	-3.727261
H	0.777912	2.100113	-1.959461
C	1.064108	0.599932	2.120842
C	1.880589	-0.493217	2.453228
C	1.417649	1.384778	1.009080
C	3.018600	-0.793696	1.712987
H	1.635340	-1.122494	3.311037
C	2.551499	1.099403	0.259990
H	0.786093	2.226102	0.715040
C	3.334243	0.007341	0.622035
H	3.653571	-1.640997	1.973053
H	2.826606	1.705399	-0.603840
N	4.514829	-0.320206	-0.188159
O	5.246775	-1.201282	0.205003
O	4.691195	0.306738	-1.211195

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	1.100564
C1	C11	1.538338
C1	H3	1.101365
C1	C4	1.469806
C4	Au14	2.299219
C4	C5	1.232389
C5	Au14	2.209819
C5	H6	1.083836
C7	H8	1.093449
C7	C10	1.340326
C7	H9	1.093883
C10	C11	1.511996
C10	C28	1.492846
C11	H12	1.101262
C11	H13	1.099079
Au14	P15	2.318719
P15	C17	1.813735
P15	C16	1.815296
P15	C18	1.814483
C16	H22	1.099428
C16	H23	1.100265
C16	H24	1.099399
C17	H27	1.098756
C17	H26	1.100251
C17	H25	1.099303
C18	H20	1.100355
C18	H19	1.099156
C18	H21	1.098559
C28	C30	1.406054
C28	C29	1.404314
C29	C31	1.390436
C29	H32	1.091775
C30	C33	1.388593
C30	H34	1.092313
C31	H36	1.090294
C31	C35	1.389772
C33	C35	1.391533
C33	H37	1.090467
C35	N38	1.468838
N38	O40	1.212752
N38	O39	1.211039

Solvation input


CPCM Dielectric	-0.08545618037226Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1264.83151603949023	Eh
Nuclear Repulsion	1909.16409225069424	Eh
Electronic Energy	-3173.90680468672235	Eh
One Electron Energy	-5553.05710160084072	Eh
Two Electron Energy	2379.15029691411837	Eh
Potential Energy	-2429.74919873966974	Eh
Kinetic Energy	1164.91768270017974	Eh
Virial Ratio	2.08576900739262
Dispersion correction	-0.024044619	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.83151604	Eh
Final Single Point Energy	-1264.86155582
CPCM Dielectric	-0.08545618	Eh
Nuclear Repulsion	1909.16409225	Eh
Zero point vibrational energy	0.32114901	Eh
Dispersion correction	-0.024044619	Eh


Total enthalpy	-1264.51607857	Eh
Final Gibbs free energy	-1264.59148726	Eh

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