SP_TSFG1

Title:	SP_TSFG1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485041
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H23AuP
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

41
SP_TSFG1
C	-2.125999	-1.115890	0.500117
H	-1.895714	-2.014678	-0.070471
H	-3.169721	-0.861237	0.274006
C	-1.262366	0.058316	0.094000
C	-1.219766	1.053731	1.002154
H	-0.525481	1.884893	0.981079
C	-2.221519	1.052617	2.197365
H	-2.123356	1.960858	2.779652
H	-3.240297	0.868082	1.861469
C	-1.514207	-0.113241	2.674114
C	-1.911066	-1.383740	1.997614
H	-1.170031	-2.166168	2.143255
H	-2.833614	-1.714391	2.492560
Au	-0.269903	0.109855	-1.705275
P	0.837775	0.153353	-3.731716
C	0.267147	1.456290	-4.853692
C	2.623420	0.422067	-3.586138
C	0.678704	-1.378553	-4.685541
H	-0.376363	-1.571683	-4.888966
H	1.221949	-1.295482	-5.629840
H	1.082192	-2.210910	-4.105742
H	-0.795444	1.317481	-5.061963
H	0.829221	1.421910	-5.789990
H	0.407545	2.430141	-4.380702
H	2.807850	1.377412	-3.091089
H	3.086272	0.429543	-4.575815
H	3.063407	-0.375797	-2.984843
C	-0.516036	-0.053516	3.724554
C	0.495225	-1.020805	3.821305
C	-0.556788	0.970122	4.687427
C	1.432765	-0.959358	4.836452
H	0.572258	-1.806999	3.081109
C	0.372601	1.013112	5.706822
H	-1.339727	1.717185	4.654423
C	1.385490	0.052814	5.796209
H	2.217630	-1.706306	4.886953
H	0.317141	1.800712	6.451201
C	2.392883	0.116738	6.908319
H	3.137786	-0.674613	6.814974
H	2.905361	1.082491	6.906016
H	1.896208	0.014280	7.877303

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	1.536371
C1	H2	1.089230
C1	H3	1.097875
C1	C4	1.513127
C4	Au14	2.055488
C4	C5	1.348113
C5	H6	1.083193
C5	C7	1.559500
C7	H9	1.088480
C7	H8	1.083326
C7	C10	1.444578
C10	C11	1.493090
C10	C28	1.450288
C11	H12	1.087446
C11	H13	1.097905
Au14	P15	2.309828
P15	C17	1.811609
P15	C18	1.811580
P15	C16	1.811654
C16	H22	1.091670
C16	H24	1.091704
C16	H23	1.092595
C17	H25	1.091683
C17	H26	1.092588
C17	H27	1.091664
C18	H21	1.091690
C18	H20	1.092573
C18	H19	1.091718
C28	C30	1.405923
C28	C29	1.402732
C29	C31	1.383214
C29	H32	1.082555
C30	H34	1.082675
C30	C33	1.380137
C31	C35	1.395658
C31	H36	1.084663
C33	H37	1.085122
C33	C35	1.398609
C35	C38	1.501904
C38	H40	1.093306
C38	H39	1.090793
C38	H41	1.093670

Solvation input


CPCM Dielectric	-0.06704214061030Eh
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

Total SCF energy

	Value	Units
Total Energy	-1101.08156751960382	Eh
Nuclear Repulsion	1512.87861242059398	Eh
Electronic Energy	-2613.88505415778309	Eh
One Electron Energy	-4540.37008911272733	Eh
Two Electron Energy	1926.48503495494401	Eh
Potential Energy	-2108.14446441366999	Eh
Kinetic Energy	1007.06289689406594	Eh
Virial Ratio	2.09335928363115

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	33.405486175	-33.360849345	0.044636831
y	-8.436011803	8.276141769	-0.159870034
z	248.556315690	-247.336002591	1.220313099
μ [Debye]			3.130350843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.08156752	Eh
Dispersion correction	-0.10705245	Eh
Final Single Point Energy	-1101.18861997	Eh
CPCM Dielectric	-0.06704214	Eh
Nuclear Repulsion	1512.87861242	Eh

Report data

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