SP_alt-constrF4

Title:	SP_alt-constrF4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485056
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_alt-constrF4
Au	-0.037570	-2.508167	0.154043
C	1.278910	-0.226098	1.561123
C	0.099325	-0.757822	1.245896
C	0.253351	1.800995	2.168492
C	1.469475	1.049309	2.448235
H	1.520985	0.748481	3.495721
C	-1.174130	-0.078341	1.645142
H	-1.871349	-0.769338	2.123221
H	-1.670009	0.313755	0.752230
C	-0.952358	1.128918	2.643591
P	-0.196090	-4.455424	-1.073087
C	1.396143	-5.094252	-1.656774
C	-0.940939	-5.840150	-0.172102
H	2.224367	-0.628680	1.211979
C	-1.201069	-4.295713	-2.572713
H	-0.766987	-3.532546	-3.221554
H	-1.240328	-5.247919	-3.107068
H	-2.213129	-3.989980	-2.300473
H	1.879639	-4.344782	-2.286377
H	1.249274	-6.011905	-2.231281
H	2.040657	-5.300855	-0.800177
H	-0.341747	-6.062640	0.712936
H	-0.989740	-6.725577	-0.810413
H	-1.948447	-5.565935	0.146664
H	2.390855	1.542649	2.154978
H	-1.841190	1.752800	2.668035
H	-0.762814	0.701389	3.628456
C	0.215891	2.953410	1.305969
C	-1.009352	3.395057	0.768690
C	1.393973	3.644176	0.975416
C	-1.047280	4.475116	-0.087276
H	-1.930862	2.881062	1.004675
C	1.353080	4.740653	0.132878
H	2.345482	3.343163	1.390813
C	0.135181	5.143818	-0.396387
H	-1.988950	4.803629	-0.511014
H	2.263307	5.273893	-0.107513
C	0.056329	6.329310	-1.331924
F	-0.401903	5.960690	-2.545500
F	-0.790057	7.267517	-0.862927
F	1.245031	6.922776	-1.519441

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	P11	2.307116
Au1	C3	2.067508
C2	H14	1.085294
C2	C5	1.565230
C2	C3	1.331735
C3	C7	1.497591
C4	C28	1.439934
C4	C5	1.456793
C4	C10	1.459843
C5	H25	1.085507
C5	H6	1.091044
C7	H9	1.094042
C7	H8	1.091857
C7	C10	1.582263
C10	H27	1.090260
C10	H26	1.086208
P11	C12	1.812180
P11	C13	1.812192
P11	C15	1.812283
C12	H19	1.091730
C12	H21	1.091715
C12	H20	1.092573
C13	H22	1.091707
C13	H24	1.091732
C13	H23	1.092613
C15	H16	1.091717
C15	H18	1.091720
C15	H17	1.092599
C28	C30	1.405098
C28	C29	1.408879
C29	H32	1.081231
C29	C31	1.378638
C30	C33	1.383403
C30	H34	1.080987
C31	H36	1.083613
C31	C35	1.393171
C33	H37	1.081964
C33	C35	1.387783
C35	C38	1.512230
C38	F41	1.341781
C38	F40	1.347798
C38	F39	1.348564

Solvation input


CPCM Dielectric	-0.07804106987624Eh
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	-1398.94277996246137	Eh
Nuclear Repulsion	1909.33177414003785	Eh
Electronic Energy	-3308.19050233753342	Eh
One Electron Energy	-5744.63957429465427	Eh
Two Electron Energy	2436.44907195712085	Eh
Potential Energy	-2703.02947643848893	Eh
Kinetic Energy	1304.08669647602756	Eh
Virial Ratio	2.07273755935304

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	4.703076668	-4.778443206	-0.075366537
y	321.361711223	-322.153108461	-0.791397238
z	-10.749648516	12.430252052	1.680603536
μ [Debye]			4.725569551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1398.94277996	Eh
Dispersion correction	-0.10989199	Eh
Final Single Point Energy	-1399.05267196	Eh
CPCM Dielectric	-0.07804107	Eh
Nuclear Repulsion	1909.33177414	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License