SP_G5

Title:	SP_G5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485011
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21AuOP
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

39
SP_G5
C	-1.104858	2.034049	0.534529
H	-2.044746	1.892348	0.000341
H	-0.724868	3.016047	0.215451
C	-0.082382	1.031071	0.116400
C	0.756826	0.717694	1.186979
H	1.416115	-0.138372	1.194399
C	1.236449	1.925543	2.068758
H	2.182410	1.693912	2.541316
H	1.162414	2.902107	1.606384
C	0.043184	1.256382	2.530649
C	-1.251220	1.900356	2.057312
H	-2.096045	1.251474	2.291787
H	-1.407320	2.857750	2.559086
Au	0.009378	0.189538	-1.734930
P	0.112725	-0.762570	-3.846070
C	1.373064	-0.016149	-4.909425
C	0.499865	-2.530443	-3.821277
C	-1.433041	-0.629421	-4.777885
H	-1.693644	0.423541	-4.900262
H	-1.321508	-1.093978	-5.760367
H	-2.232740	-1.128668	-4.227592
H	1.160317	1.047144	-5.034497
H	1.375528	-0.504976	-5.886447
H	2.354105	-0.127469	-4.443945
H	1.465909	-2.684115	-3.336848
H	0.537032	-2.920591	-4.841037
H	-0.266962	-3.062722	-3.255420
C	0.052079	0.363353	3.720586
C	-0.806188	-0.737796	3.777320
C	0.890747	0.609107	4.804008
C	-0.824285	-1.574207	4.878927
H	-1.462133	-0.950577	2.939244
C	0.880810	-0.219014	5.919214
H	1.557072	1.464671	4.788290
C	0.022632	-1.313411	5.956133
H	-1.485464	-2.432642	4.918154
H	1.534945	-0.014404	6.761402
O	-0.031757	-2.162002	7.019220
H	0.600036	-1.871499	7.692177

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	H3	1.100238
C1	C11	1.535631
C1	C4	1.492064
C1	H2	1.090333
C4	Au14	2.035687
C4	C5	1.395928
C5	C10	1.613976
C5	C7	1.570500
C5	H6	1.080540
C7	C10	1.443953
C7	H8	1.082500
C7	H9	1.083027
C10	C28	1.487794
C10	C11	1.521260
C11	H13	1.092130
C11	H12	1.090759
Au14	P15	2.318211
P15	C16	1.810061
P15	C17	1.809936
P15	C18	1.809807
C16	H22	1.091557
C16	H23	1.092488
C16	H24	1.091561
C17	H25	1.091571
C17	H26	1.092478
C17	H27	1.091576
C18	H19	1.091613
C18	H20	1.092485
C18	H21	1.091599
C28	C30	1.391963
C28	C29	1.397272
C29	C31	1.383275
C29	H32	1.085316
C30	H34	1.084539
C30	C33	1.389089
C31	H36	1.084254
C31	C35	1.394868
C33	H37	1.085835
C33	C35	1.391236
C35	O38	1.361330
O38	H39	0.967691

Solvation input


CPCM Dielectric	-0.07470333330521Eh
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	-1137.00716151865504	Eh
Nuclear Repulsion	1520.27732935867903	Eh
Electronic Energy	-2657.20243846059566	Eh
One Electron Energy	-4605.69163491632571	Eh
Two Electron Energy	1948.48919645572983	Eh
Potential Energy	-2179.94581471365927	Eh
Kinetic Energy	1042.93865319500401	Eh
Virial Ratio	2.09019562947013

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	1.567148862	-0.896334273	0.670814590
y	-24.439134893	25.300130700	0.860995807
z	241.057399662	-242.463494012	-1.406094349
μ [Debye]			4.524405661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1137.00716152	Eh
Dispersion correction	-0.1031285	Eh
Final Single Point Energy	-1137.11029002	Eh
CPCM Dielectric	-0.07470333	Eh
Nuclear Repulsion	1520.27732936	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License