F17

Title:	F17
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484889
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H25AuO2P
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

46
F17
C	-0.114170	-1.347270	0.004885
H	0.879633	-1.018391	0.328575
H	0.042025	-2.239341	-0.606101
C	-0.777286	-0.258612	-0.803508
C	-1.771235	0.441572	-0.251325
H	-2.280444	1.231539	-0.797057
C	-2.283634	0.274424	1.182963
H	-2.463808	1.254290	1.617280
H	-3.245012	-0.256357	1.161160
C	-1.341566	-0.556491	1.971581
C	-0.951076	-1.780633	1.239337
H	-0.409321	-2.508156	1.836807
H	-1.867066	-2.245608	0.863223
Au	-0.108097	0.098712	-2.722796
P	0.633601	0.492727	-4.873583
C	-0.602138	0.154922	-6.156834
C	1.146884	2.203672	-5.184753
C	2.068736	-0.503267	-5.359071
H	1.815997	-1.563004	-5.287834
H	2.365993	-0.268689	-6.384005
H	2.900648	-0.295964	-4.683102
H	-0.908946	-0.891267	-6.099059
H	-0.188450	0.358417	-7.147466
H	-1.478043	0.785596	-5.992318
H	0.306069	2.874633	-4.998175
H	1.481629	2.319166	-6.218428
H	1.961448	2.467604	-4.507420
C	-0.812747	-0.186025	3.210077
C	0.181624	-0.987439	3.858763
C	-1.247908	0.992731	3.867536
C	0.706181	-0.627508	5.064836
H	0.535929	-1.885306	3.378372
C	-0.740161	1.357603	5.088068
H	-2.005760	1.620566	3.421901
C	0.239699	0.566282	5.703722
H	-1.095611	2.255507	5.573188
O	0.791163	0.836276	6.868927
C	0.381157	2.022741	7.577251
H	-0.681318	1.969480	7.820463
H	0.973367	2.029255	8.489401
H	0.598365	2.911819	6.982872
O	1.653385	-1.303639	5.748397
C	2.150331	-2.502141	5.150349
H	2.895708	-2.891035	5.841846
H	1.348916	-3.235831	5.023518
H	2.619527	-2.290533	4.185021

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	H3	1.092470
C1	C4	1.509436
C1	C11	1.553089
C1	H2	1.095710
C4	Au14	2.063773
C4	C5	1.335327
C5	H6	1.086814
C5	C7	1.532212
C7	H8	1.086845
C7	H9	1.098386
C7	C10	1.483182
C10	C11	1.478914
C10	C28	1.396699
C11	H13	1.093938
C11	H12	1.086167
Au14	P15	2.308950
P15	C17	1.813179
P15	C18	1.813095
P15	C16	1.813256
C16	H24	1.091799
C16	H23	1.092657
C16	H22	1.091779
C17	H27	1.091767
C17	H26	1.092647
C17	H25	1.091774
C18	H20	1.092647
C18	H19	1.091785
C18	H21	1.091781
C28	C29	1.432422
C28	C30	1.418127
C29	H32	1.078180
C29	C31	1.363570
C30	H34	1.080327
C30	C33	1.371363
C31	O42	1.349668
C31	C35	1.432102
C33	H36	1.080702
C33	C35	1.401907
C35	O37	1.317085
O37	C38	1.441363
C38	H41	1.091295
C38	H40	1.087554
C38	H39	1.091257
O42	C43	1.428644
C43	H46	1.093975
C43	H44	1.088574
C43	H45	1.093916

Solvation input


CPCM Dielectric	-0.07401997945625Eh
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
O	2.1140

Total SCF energy

	Value	Units
Total Energy	-1290.89679249329583	Eh
Nuclear Repulsion	1877.96755115733436	Eh
Electronic Energy	-3168.78431697220458	Eh
One Electron Energy	-5527.05111821897481	Eh
Two Electron Energy	2358.26680124677023	Eh
Potential Energy	-2486.82725794720454	Eh
Kinetic Energy	1195.93046545390871	Eh
Virial Ratio	2.07940790019371

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	18.579831887	-18.731083575	-0.151251688
y	-9.880085616	10.225593669	0.345508053
z	373.040501526	-369.961034841	3.079466685
μ [Debye]			7.885871643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1290.89679249	Eh
Dispersion correction	-0.11618466	Eh
Final Single Point Energy	-1291.01426644	Eh
CPCM Dielectric	-0.07401998	Eh
Nuclear Repulsion	1877.96755116	Eh
Zero point vibrational energy	0.38862689	Eh


Total enthalpy	-1290.59998757	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04046865	Eh
Rotational entropy	0.01723332	Eh
Translational entropy	0.02112008	Eh
Final entropy	0.07882205	Eh
Final Gibbs free energy	-1290.67880962	Eh

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