G21

Title:	G21
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484913
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H18F2AuNO2P
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

40
G21
C	-1.862259	-1.457697	-0.487563
H	-1.518995	-2.373159	-0.972998
H	-2.834522	-1.233810	-0.950904
C	-0.966992	-0.319223	-0.824104
C	-0.814688	0.513656	0.301177
H	-0.035846	1.257139	0.390421
C	-2.188480	0.915781	0.956043
H	-2.117212	1.890556	1.421535
H	-3.079315	0.730621	0.369898
C	-1.463647	-0.198527	1.540833
C	-1.912351	-1.565410	1.044947
H	-1.216300	-2.332222	1.388393
H	-2.906619	-1.809831	1.422677
Au	-0.083706	-0.041923	-2.632378
P	0.920321	0.268573	-4.700656
C	-0.186240	1.013349	-5.923672
C	2.369697	1.350272	-4.646745
C	1.501050	-1.269022	-5.457521
H	0.657434	-1.948439	-5.592522
H	1.959447	-1.059380	-6.426763
H	2.234563	-1.742897	-4.802580
H	-1.057846	0.371618	-6.064446
H	0.336365	1.132709	-6.875605
H	-0.519905	1.989195	-5.566137
H	2.077679	2.330647	-4.265845
H	2.793908	1.459348	-5.647538
H	3.118719	0.920971	-3.978671
C	-0.781417	-0.080639	2.862595
C	0.436662	-0.729629	3.058408
C	-1.368039	0.644020	3.894051
C	1.059643	-0.632974	4.282066
H	0.906747	-1.302157	2.267921
C	-0.731760	0.706792	5.117769
H	-2.313401	1.155928	3.764542
C	0.486689	0.079416	5.329591
N	1.156752	0.166807	6.628341
O	0.507583	-0.128885	7.610594
O	2.315440	0.529396	6.633044
F	-1.284936	1.411720	6.110325
F	2.224993	-1.258904	4.481635

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	1.537107
C1	H2	1.091580
C1	H3	1.100048
C1	C4	1.486905
C4	Au14	2.031488
C4	C5	1.408240
C5	C7	1.574121
C5	C10	1.570064
C5	H6	1.080429
C7	H8	1.082566
C7	H9	1.082330
C7	C10	1.452255
C10	C11	1.521712
C10	C28	1.492109
C11	H12	1.091074
C11	H13	1.091325
Au14	P15	2.319968
P15	C17	1.809329
P15	C18	1.809500
P15	C16	1.809679
C16	H24	1.091531
C16	H22	1.091482
C16	H23	1.092492
C17	H25	1.091556
C17	H26	1.092446
C17	H27	1.091630
C18	H20	1.092478
C18	H19	1.091568
C18	H21	1.091580
C28	C30	1.390380
C28	C29	1.394004
C29	H32	1.083346
C29	C31	1.376512
C30	H34	1.082835
C30	C33	1.380680
C31	C35	1.390354
C31	F40	1.337781
C33	F39	1.337197
C33	C35	1.386754
C35	N36	1.464026
N36	O38	1.214105
N36	O37	1.213950

Solvation input


CPCM Dielectric	-0.08930435671391Eh
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
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-1464.85903321278988	Eh
Nuclear Repulsion	2045.45915488498304	Eh
Electronic Energy	-3510.22383891028676	Eh
One Electron Energy	-6102.83655581999483	Eh
Two Electron Energy	2592.61271690970807	Eh
Potential Energy	-2834.61725256203817	Eh
Kinetic Energy	1369.75821934924829	Eh
Virial Ratio	2.06942890542298

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	10.428976862	-12.287438646	-1.858461785
y	5.059717849	-5.113069952	-0.053352103
z	338.653319950	-345.216970356	-6.563650405
μ [Debye]			17.339875696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1464.85903321	Eh
Dispersion correction	-0.10833365	Eh
Final Single Point Energy	-1464.96865807	Eh
CPCM Dielectric	-0.08930436	Eh
Nuclear Repulsion	2045.45915488	Eh
Zero point vibrational energy	0.30750594	Eh


Total enthalpy	-1464.6364206	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03835259	Eh
Rotational entropy	0.01728836	Eh
Translational entropy	0.02117938	Eh
Final entropy	0.07682033	Eh
Final Gibbs free energy	-1464.71324093	Eh

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