SP_E13

Title:	SP_E13
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484954
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H21AuOP
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

40
SP_E13
C	-3.257697	-0.897498	-0.617095
H	-2.720278	-1.768333	-0.240050
H	-4.261364	-1.230594	-0.894755
C	-2.595944	-0.454902	-1.848729
C	-2.152649	-0.087554	-2.923575
H	-1.973259	0.208954	-3.938543
C	-1.625008	1.931370	0.198165
H	-0.665579	2.394258	0.396894
H	-2.249834	2.403167	-0.552749
C	-2.046162	0.836485	0.838400
C	-3.367860	0.215679	0.446655
H	-3.867637	-0.214091	1.316847
H	-4.014238	0.999173	0.048947
Au	-0.321200	-0.086363	-1.615447
P	1.849000	-0.051977	-0.900535
C	3.032830	-0.367131	-2.228551
C	2.347810	1.522991	-0.170980
C	2.170581	-1.305434	0.358627
H	1.984456	-2.295673	-0.060641
H	3.208883	-1.237226	0.691710
H	1.502940	-1.147413	1.206360
H	2.828255	-1.341938	-2.674288
H	4.048926	-0.353357	-1.827260
H	2.932577	0.402896	-2.995384
H	2.206808	2.323370	-0.899350
H	3.399425	1.474749	0.121394
H	1.736291	1.727486	0.708181
C	-1.219020	0.183928	1.892734
C	-1.411446	-1.151321	2.251677
C	-0.220178	0.895880	2.564179
C	-0.616069	-1.767933	3.216228
H	-2.192628	-1.735476	1.782994
C	0.574331	0.285907	3.525145
H	-0.062812	1.948365	2.355417
C	0.385167	-1.057611	3.852899
H	-0.789531	-2.809050	3.464605
H	1.014271	-1.520449	4.604472
C	1.628614	1.091760	4.185426
O	2.410945	0.656658	5.001797
H	1.667978	2.153395	3.876281

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	H2	1.090567
C1	H3	1.093341
C1	C4	1.466537
C1	C11	1.543652
C4	Au14	2.316183
C4	C5	1.219323
C5	Au14	2.250646
C5	H6	1.072501
C7	H8	1.083634
C7	H9	1.084837
C7	C10	1.336430
C10	C28	1.490508
C10	C11	1.511870
C11	H13	1.090797
C11	H12	1.091656
Au14	P15	2.285180
P15	C17	1.805986
P15	C18	1.805563
P15	C16	1.806766
C16	H23	1.092554
C16	H22	1.091229
C16	H24	1.091341
C17	H27	1.090274
C17	H25	1.091334
C17	H26	1.092568
C18	H21	1.090581
C18	H20	1.092551
C18	H19	1.091330
C28	C30	1.398356
C28	C29	1.395979
C29	H32	1.082195
C29	C31	1.393985
C30	H34	1.084468
C30	C33	1.388080
C31	H36	1.084299
C31	C35	1.382889
C33	C38	1.482188
C33	C35	1.395796
C35	H37	1.083906
C38	H40	1.106431
C38	O39	1.211535

Solvation input


CPCM Dielectric	-0.08683495108886Eh
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	-1175.10999203402594	Eh
Nuclear Repulsion	1781.55518406667943	Eh
Electronic Energy	-2956.57406316683546	Eh
One Electron Energy	-5175.46697422822581	Eh
Two Electron Energy	2218.89291106139035	Eh
Potential Energy	-2256.14653867135712	Eh
Kinetic Energy	1081.03654663733141	Eh
Virial Ratio	2.08702152178788

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	31.648926478	-32.324638226	-0.675711748
y	10.721973431	-10.841642055	-0.119668624
z	228.432940559	-231.030834699	-2.597894140
μ [Debye]			6.829807400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1175.10999203	Eh
Dispersion correction	-0.12072818	Eh
Final Single Point Energy	-1175.23072021	Eh
CPCM Dielectric	-0.08683495	Eh
Nuclear Repulsion	1781.55518407	Eh

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