SP_E12

Title:	SP_E12
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484953
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C18H25AuP
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

45
SP_E12
C	-0.856184	-1.251188	2.798061
H	-0.171147	-1.699230	2.076507
H	-1.283908	-2.063515	3.390712
C	-1.957759	-0.599126	2.076813
C	-2.934122	-0.021020	1.627718
H	-3.877538	0.450125	1.430869
C	-0.048327	2.175483	3.326192
H	0.322055	3.076740	2.849761
H	-0.784521	2.298890	4.113986
C	0.389415	0.962901	2.986774
C	-0.124975	-0.256268	3.714612
H	0.696549	-0.796107	4.191966
H	-0.804299	0.065546	4.505188
Au	-1.561499	-0.111706	-0.133353
P	-0.712465	-0.039856	-2.254602
C	-1.871091	-0.712166	-3.466828
C	-0.317649	1.624161	-2.831354
C	0.797916	-1.014067	-2.420264
H	0.579070	-2.058917	-2.193397
H	1.182081	-0.931080	-3.439576
H	1.540655	-0.643736	-1.715183
H	-2.104807	-1.746830	-3.210582
H	-1.423705	-0.673772	-4.462876
H	-2.791491	-0.125904	-3.457160
H	-1.223660	2.232624	-2.824411
H	0.081927	1.574581	-3.846956
H	0.420473	2.075889	-2.168740
C	1.377629	0.766616	1.889798
C	2.263161	-0.314313	1.893379
C	1.461185	1.667587	0.825245
C	3.212436	-0.472172	0.893257
H	2.228625	-1.042054	2.696127
C	2.420507	1.517401	-0.165043
H	0.763312	2.495383	0.765607
C	3.314687	0.446531	-0.151794
H	3.880149	-1.326316	0.936282
H	2.467290	2.236029	-0.977239
C	4.292789	0.294716	-1.263354
C	5.617657	-0.393938	-1.056850
C	4.551528	-1.067331	-1.863926
H	4.293561	1.124790	-1.960561
H	5.827817	-0.782134	-0.067081
H	6.473869	0.014304	-1.580443
H	4.678477	-1.125171	-2.938507
H	4.030426	-1.905036	-1.414295

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	1.537725
C1	H2	1.091173
C1	C4	1.469303
C1	H3	1.092730
C4	C5	1.220319
C4	Au14	2.297702
C5	H6	1.072735
C5	Au14	2.234656
C7	H8	1.084635
C7	C10	1.333108
C7	H9	1.085279
C10	C11	1.510205
C10	C28	1.489447
C11	H13	1.090897
C11	H12	1.092792
Au14	P15	2.285983
P15	C16	1.806629
P15	C17	1.804848
P15	C18	1.804933
C16	H23	1.092584
C16	H24	1.091299
C16	H22	1.091245
C17	H27	1.089926
C17	H26	1.092505
C17	H25	1.091390
C18	H19	1.091363
C18	H21	1.089011
C18	H20	1.092459
C28	C30	1.397141
C28	C29	1.397350
C29	C31	1.387907
C29	H32	1.084068
C30	H34	1.084357
C30	C33	1.386912
C31	H36	1.085013
C31	C35	1.395207
C33	C35	1.395169
C33	H37	1.085485
C35	C38	1.488387
C38	C39	1.507370
C38	H41	1.084030
C38	C40	1.510895
C39	H43	1.083471
C39	H42	1.083746
C39	C40	1.497151
C40	H45	1.084189
C40	H44	1.083599

Solvation input


CPCM Dielectric	-0.07681368668188Eh
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	-1178.52100434826730	Eh
Nuclear Repulsion	1909.95199376231062	Eh
Electronic Energy	-3088.38944904525806	Eh
One Electron Energy	-5433.83404348074055	Eh
Two Electron Energy	2345.44459443548249	Eh
Potential Energy	-2262.77659177406440	Eh
Kinetic Energy	1084.25558742579733	Eh
Virial Ratio	2.08694021780074

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	246.109496414	-247.446984394	-1.337487980
y	22.303319355	-22.976907321	-0.673587966
z	13.397523315	-14.890569439	-1.493046124
μ [Debye]			5.375035349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1178.52100435	Eh
Dispersion correction	-0.12604596	Eh
Final Single Point Energy	-1178.64705031	Eh
CPCM Dielectric	-0.07681369	Eh
Nuclear Repulsion	1909.95199376	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License