G5

Title:	G5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484919
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21AuOP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

39
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	-0.07466870765494Eh
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	-1136.97818652193928	Eh
Nuclear Repulsion	1513.27219599763589	Eh
Electronic Energy	-2650.16824795901903	Eh
One Electron Energy	-4591.84233455268986	Eh
Two Electron Energy	1941.67408659367106	Eh
Potential Energy	-2179.66891257769203	Eh
Kinetic Energy	1042.69072605575275	Eh
Virial Ratio	2.09042706347150

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	1.567148862	-0.887352885	0.679795977
y	-24.439134893	25.280351891	0.841216998
z	241.057399662	-242.445116919	-1.387717257
μ [Debye]			4.472067886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1136.97818652	Eh
Dispersion correction	-0.1031285	Eh
Final Single Point Energy	-1137.08223078	Eh
CPCM Dielectric	-0.07466871	Eh
Nuclear Repulsion	1513.272196	Eh
Zero point vibrational energy	0.32603513	Eh


Total enthalpy	-1136.73472487	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03191643	Eh
Rotational entropy	0.01668307	Eh
Translational entropy	0.02098647	Eh
Final entropy	0.06958597	Eh
Final Gibbs free energy	-1136.80431084	Eh

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