SP_constrF4

Title:	SP_constrF4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485064
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H20F3AuP
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

41
SP_constrF4
Au	0.102028	-2.814432	0.481722
C	1.138088	-0.335995	1.787513
C	0.037407	-0.930302	1.330875
C	0.020458	1.730105	1.928298
C	1.164142	1.048143	2.518381
H	1.026589	0.886194	3.588753
C	-1.287264	-0.234842	1.393697
H	-2.062258	-0.874353	1.820888
H	-1.606962	0.026369	0.380606
C	-1.254100	1.095885	2.248673
P	0.171884	-4.918987	-0.460505
C	1.275326	-5.054154	-1.891853
C	0.734868	-6.216516	0.672505
H	2.131060	-0.759945	1.677530
C	-1.432024	-5.507604	-1.064793
H	-1.808367	-4.820860	-1.825450
H	-1.331378	-6.506951	-1.494881
H	-2.143240	-5.538062	-0.237083
H	0.951457	-4.357955	-2.667915
H	1.259430	-6.072631	-2.287146
H	2.292954	-4.796460	-1.592044
H	1.740782	-5.980412	1.024980
H	0.744945	-7.184215	0.165261
H	0.064284	-6.263711	1.532722
H	2.122572	1.522041	2.328678
H	-2.129536	1.699507	2.026309
H	-1.253560	0.801520	3.298492
C	0.148706	2.771556	0.942542
C	-0.933063	3.081316	0.095435
C	1.352612	3.481815	0.802216
C	-0.800422	4.047118	-0.879773
H	-1.869867	2.547989	0.182558
C	1.476858	4.468782	-0.159156
H	2.187674	3.285114	1.460068
C	0.404579	4.735542	-0.999529
H	-1.628099	4.269017	-1.542562
H	2.402657	5.020908	-0.253705
C	0.509710	5.810654	-2.057620
F	0.081062	5.366405	-3.254965
F	-0.249832	6.879666	-1.741580
F	1.766197	6.252567	-2.223489

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Au1	C3	2.067651
Au1	P11	2.306908
C2	H14	1.085276
C2	C5	1.565466
C2	C3	1.331622
C3	C7	1.497453
C4	C28	1.439716
C4	C10	1.459237
C4	C5	1.456463
C5	H6	1.091258
C5	H25	1.085889
C7	H8	1.091825
C7	H9	1.093980
C7	C10	1.582061
C10	H27	1.090308
C10	H26	1.086367
P11	C12	1.812350
P11	C13	1.812248
P11	C15	1.812224
C12	H20	1.092614
C12	H21	1.091723
C12	H19	1.091722
C13	H23	1.092630
C13	H22	1.091717
C13	H24	1.091734
C15	H17	1.092611
C15	H16	1.091719
C15	H18	1.091723
C28	C30	1.404831
C28	C29	1.408462
C29	H32	1.081494
C29	C31	1.378912
C30	C33	1.383393
C30	H34	1.081105
C31	H36	1.083318
C31	C35	1.392945
C33	C35	1.388225
C33	H37	1.082075
C35	C38	1.512109
C38	F41	1.342222
C38	F40	1.348915
C38	F39	1.347120

Solvation input


CPCM Dielectric	-0.07809394138826Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM
Radii (Å):
Au	2.1700
C	1.8500
H	1.2000
P	2.1200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-1398.94280977769404	Eh
Nuclear Repulsion	1907.91797672360076	Eh
Electronic Energy	-3306.77667645777728	Eh
One Electron Energy	-5741.82463055883181	Eh
Two Electron Energy	2435.04795410105453	Eh
Potential Energy	-2703.03093403605362	Eh
Kinetic Energy	1304.08812425835981	Eh
Virial Ratio	2.07273640772803

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	7.844904041	-8.247946380	-0.403042339
y	318.599398200	-319.221083056	-0.621684856
z	-49.593510900	51.327042078	1.733531178
μ [Debye]			4.791855897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1398.94280978	Eh
Dispersion correction	-0.10987256	Eh
Final Single Point Energy	-1399.05268234	Eh
CPCM Dielectric	-0.07809394	Eh
Nuclear Repulsion	1907.91797672	Eh

Report data

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