SP_alt-constrF15

Title:	SP_alt-constrF15
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485051
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H18F3AuP
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

38
SP_alt-constrF15
Au	0.030659	-2.133473	0.200606
C	1.569537	0.298892	0.999532
C	0.373442	-0.283636	1.058260
C	0.653745	2.359153	1.667910
C	1.931315	1.658612	1.684715
H	2.268667	1.466071	2.704299
C	-0.779989	0.406618	1.718424
H	-1.291198	-0.245999	2.428918
H	-1.512929	0.691271	0.957583
C	-0.362195	1.717060	2.497445
P	-0.352863	-4.196035	-0.759508
C	0.518808	-4.452863	-2.327330
C	0.145170	-5.598659	0.274160
H	2.406771	-0.118057	0.449099
C	-2.093752	-4.514196	-1.150109
H	-2.455619	-3.752834	-1.843804
H	-2.206131	-5.501997	-1.603284
H	-2.686774	-4.464820	-0.234820
H	0.206155	-3.692526	-3.045681
H	0.295105	-5.444808	-2.726963
H	1.594426	-4.360481	-2.164955
H	1.213405	-5.530910	0.488944
H	-0.063719	-6.540346	-0.239089
H	-0.404507	-5.568764	1.216927
H	2.721984	2.134266	1.112716
H	-1.239528	2.327419	2.692155
H	0.092363	1.402828	3.437400
C	0.352701	3.425034	0.754111
C	-0.988755	3.767999	0.496387
C	1.388964	4.118405	0.101229
C	-1.267901	4.759349	-0.409094
H	-1.817012	3.257380	0.968451
C	1.075710	5.122329	-0.780263
H	2.433002	3.909374	0.288388
C	-0.247135	5.449970	-1.052881
F	-2.531124	5.095144	-0.693585
F	-0.532666	6.415654	-1.910890
F	2.036475	5.814266	-1.402908

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	2.307178
Au1	C3	2.067599
C2	H14	1.085257
C2	C3	1.331702
C2	C5	1.564991
C3	C7	1.497555
C4	C28	1.435882
C4	C5	1.457129
C4	C10	1.460324
C5	H6	1.091068
C5	H25	1.085627
C7	C10	1.580723
C7	H9	1.094124
C7	H8	1.091808
C10	H27	1.090358
C10	H26	1.086353
P11	C15	1.812316
P11	C13	1.812143
P11	C12	1.812136
C12	H21	1.091721
C12	H19	1.091738
C12	H20	1.092568
C13	H22	1.091718
C13	H23	1.092627
C13	H24	1.091718
C15	H16	1.091711
C15	H17	1.092587
C15	H18	1.091727
C28	C30	1.407430
C28	C29	1.408386
C29	H32	1.081474
C29	C31	1.371347
C30	C33	1.372232
C30	H34	1.081082
C31	F36	1.337694
C31	C35	1.390461
C33	F38	1.337734
C33	C35	1.389816
C35	F37	1.322971

Solvation input


CPCM Dielectric	-0.07934877110425Eh
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	-1359.55554925548586	Eh
Nuclear Repulsion	1789.26154408156549	Eh
Electronic Energy	-3148.73304682701564	Eh
One Electron Energy	-5452.43894034752157	Eh
Two Electron Energy	2303.70589352050592	Eh
Potential Energy	-2624.46359156488234	Eh
Kinetic Energy	1264.90804230939648	Eh
Virial Ratio	2.07482560295315

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-3.069987066	3.320829345	0.250842279
y	270.459565612	-270.640823318	-0.181257705
z	-17.941396844	19.422648722	1.481251878
μ [Debye]			3.846340355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.55554926	Eh
Dispersion correction	-0.10417595	Eh
Final Single Point Energy	-1359.65972521	Eh
CPCM Dielectric	-0.07934877	Eh
Nuclear Repulsion	1789.26154408	Eh

Report data

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