E21

Title:	E21
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484871
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
E21
C	-1.135870	-1.212122	2.859502
H	-0.458071	-1.716605	2.168388
H	-1.504983	-1.963276	3.562274
C	-2.297027	-0.699946	2.119489
C	-3.333103	-0.241416	1.666307
H	-4.327455	0.107000	1.463929
C	-0.378345	2.229971	2.766269
H	0.006792	3.034495	2.149784
H	-1.182415	2.474274	3.452323
C	0.119746	0.995404	2.722639
C	-0.421642	-0.085480	3.625170
H	0.379553	-0.539888	4.211605
H	-1.121256	0.364151	4.330706
Au	-1.964364	-0.151712	-0.093222
P	-1.147215	0.047259	-2.220468
C	-2.362599	-0.484739	-3.447522
C	-0.700468	1.730160	-2.695225
C	0.302780	-0.992772	-2.499738
H	0.002755	-2.039370	-2.419560
H	0.708929	-0.803487	-3.495770
H	1.062445	-0.789289	-1.747074
H	-2.642692	-1.522040	-3.257595
H	-1.933245	-0.398804	-4.448558
H	-3.251816	0.143945	-3.377276
H	-1.592459	2.357959	-2.651890
H	-0.304953	1.728467	-3.713552
H	0.048104	2.130403	-2.013317
C	1.217249	0.644759	1.777512
C	2.117413	-0.377643	2.080851
C	1.355437	1.341916	0.573743
C	3.145067	-0.666270	1.207925
H	2.048762	-0.955648	2.992703
C	2.386095	1.029067	-0.282031
H	0.664209	2.123509	0.288939
C	3.299174	0.023714	0.014075
N	4.370435	-0.316411	-0.920615
O	5.496996	-0.397669	-0.476218
O	4.058187	-0.498107	-2.081199
F	2.522865	1.714297	-1.424841
F	3.991956	-1.659327	1.502206

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	1.538080
C1	H2	1.091583
C1	C4	1.469091
C1	H3	1.092870
C4	C5	1.220277
C4	Au14	2.303761
C5	Au14	2.231017
C5	H6	1.072887
C7	H8	1.084271
C7	H9	1.084842
C7	C10	1.331974
C10	C28	1.490211
C10	C11	1.508633
C11	H13	1.090600
C11	H12	1.091928
Au14	P15	2.287465
P15	C17	1.804753
P15	C16	1.807164
P15	C18	1.806140
C16	H22	1.091108
C16	H23	1.092613
C16	H24	1.091277
C17	H26	1.092440
C17	H25	1.091631
C17	H27	1.088831
C18	H21	1.088577
C18	H20	1.092184
C18	H19	1.091701
C28	C29	1.395570
C28	C30	1.397921
C29	C31	1.378905
C29	H32	1.081793
C30	H34	1.081572
C30	C33	1.375674
C31	F40	1.337903
C31	C35	1.387481
C33	C35	1.390010
C33	F39	1.339500
C35	N36	1.461824
N36	O37	1.213767
N36	O38	1.215511

Solvation input


CPCM Dielectric	-0.08878501036014Eh
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	-1464.84375420101628	Eh
Nuclear Repulsion	2264.18981145973839	Eh
Electronic Energy	-3728.94289599886497	Eh
One Electron Energy	-6538.61732608572584	Eh
Two Electron Energy	2809.67443008686087	Eh
Potential Energy	-2834.65952204361201	Eh
Kinetic Energy	1369.81576784259551	Eh
Virial Ratio	2.06937282267387

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	261.780402049	-266.366406519	-4.586004470
y	25.220730873	-24.959140464	0.261590409
z	15.636820117	-15.009719887	0.627100230
μ [Debye]			11.783946929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1464.8437542	Eh
Dispersion correction	-0.11743927	Eh
Final Single Point Energy	-1464.96203138	Eh
CPCM Dielectric	-0.08878501	Eh
Nuclear Repulsion	2264.18981146	Eh
Zero point vibrational energy	0.30516417	Eh


Total enthalpy	-1464.63084633	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04047228	Eh
Rotational entropy	0.01684257	Eh
Translational entropy	0.02117938	Eh
Final entropy	0.07849423	Eh
Final Gibbs free energy	-1464.70934056	Eh

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