D1

Title:	D1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396214
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H23AuP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
D1
Au	-0.373708	-2.209442	-0.085757
C	-1.034243	-0.275393	-0.280864
C	-0.305986	0.819660	-0.547129
C	0.270964	3.129835	-0.297399
C	-0.846875	2.234237	-0.676642
H	-1.037285	2.469048	-1.747476
C	1.192060	0.941915	-0.737596
H	1.442461	0.913498	-1.812596
H	1.755059	0.138855	-0.243301
C	1.517545	2.329459	-0.173590
P	0.360119	-4.424606	0.137814
C	-0.922181	-5.585244	0.711145
C	0.984299	-5.160043	-1.408006
H	-2.113721	-0.075193	-0.172073
C	1.725297	-4.638365	1.325885
H	1.400581	-4.304844	2.322467
H	2.033622	-5.693540	1.379286
H	2.584429	-4.025256	1.016337
H	-1.304633	-5.256078	1.688462
H	-0.512384	-6.602338	0.805383
H	-1.757949	-5.595916	-0.003865
H	0.193371	-5.138067	-2.171959
H	1.301818	-6.201000	-1.243817
H	1.839713	-4.573700	-1.774582
H	-1.790394	2.440477	-0.150514
H	1.694271	2.270565	0.920191
H	2.400781	2.826936	-0.598461
C	0.167930	4.520737	-0.077592
C	-1.083091	5.187447	-0.200488
C	1.310521	5.289630	0.271730
C	-1.176419	6.545325	0.011655
H	-1.978679	4.623451	-0.467666
C	1.202585	6.648252	0.489040
H	2.285115	4.808287	0.371317
C	-0.037963	7.300490	0.361956
H	-2.141986	7.046854	-0.088681
H	2.088180	7.228297	0.758089
C	-0.162297	8.771285	0.601680
H	-0.782034	8.953719	1.494441
H	0.815643	9.245969	0.753365
H	-0.670866	9.259002	-0.243790

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Au1	C2	2.053027
Au1	P11	2.344235
C2	C3	1.341789
C2	H14	1.103263
C3	C5	1.519988
C3	C7	1.515046
C4	C10	1.486571
C4	C28	1.411928
C4	C5	1.481717
C5	H6	1.112689
C5	H25	1.099806
C7	C10	1.532750
C7	H8	1.104144
C7	H9	1.098272
C10	H27	1.099138
C10	H26	1.109530
P11	C15	1.822338
P11	C13	1.822094
P11	C12	1.822109
C12	H20	1.100588
C12	H19	1.099895
C12	H21	1.099937
C13	H22	1.099852
C13	H23	1.100622
C13	H24	1.099959
C15	H17	1.100595
C15	H16	1.099933
C15	H18	1.099923
C28	C29	1.422905
C28	C30	1.420822
C29	H32	1.091583
C29	C31	1.377515
C30	H34	1.091532
C30	C33	1.380119
C31	C35	1.410343
C31	H36	1.092666
C33	H37	1.092299
C33	C35	1.407311
C35	C38	1.495381
C38	H39	1.101988
C38	H41	1.100604
C38	H40	1.097588

Solvation input


CPCM Dielectric	-0.07622623199820Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1099.83654646747959	Eh
Nuclear Repulsion	1442.22826671744406	Eh
Electronic Energy	-2541.98016014076802	Eh
One Electron Energy	-4398.52257893243586	Eh
Two Electron Energy	1856.54241879166807	Eh
Potential Energy	-2100.67443219981851	Eh
Kinetic Energy	1000.83788573233880	Eh
Virial Ratio	2.09891578061386
Dispersion correction	-0.016667042	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1099.83654647	Eh
Final Single Point Energy	-1099.8575404
CPCM Dielectric	-0.07622623	Eh
Nuclear Repulsion	1442.22826672	Eh
Zero point vibrational energy	0.34688304	Eh
Dispersion correction	-0.016667042	Eh


Total enthalpy	-1099.48533099	Eh
Final Gibbs free energy	-1099.55561848	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License