D16

Title:	D16
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396207
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21AuO2P
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
D16
Au	-0.365948	-2.449042	-0.012015
C	-0.968906	-0.495884	-0.203123
C	-0.222249	0.568300	-0.536711
C	0.455719	2.856260	-0.332654
C	-0.718406	2.000322	-0.652215
H	-0.971139	2.231016	-1.709309
C	1.264090	0.632194	-0.820402
H	1.443153	0.596729	-1.909468
H	1.823797	-0.195658	-0.364392
C	1.681123	2.004028	-0.275637
P	0.296698	-4.686543	0.213485
C	-1.080254	-5.849323	0.480871
C	1.175582	-5.355399	-1.236155
H	-2.031380	-0.255458	-0.027495
C	1.428057	-4.993546	1.608887
H	0.941824	-4.695317	2.549363
H	1.700199	-6.058664	1.662738
H	2.340765	-4.392665	1.483129
H	-1.630707	-5.568796	1.390967
H	-0.705161	-6.878541	0.586425
H	-1.771706	-5.801736	-0.373226
H	0.526195	-5.294941	-2.121980
H	1.460345	-6.405044	-1.066997
H	2.080920	-4.760585	-1.427009
H	-1.616581	2.237367	-0.063345
H	1.935934	1.930185	0.799723
H	2.549804	2.463112	-0.768253
C	0.413484	4.236481	-0.109432
C	-0.826640	4.951151	-0.174186
C	1.604331	4.958104	0.195491
C	-0.859594	6.299801	0.052834
H	-1.757112	4.428405	-0.406540
C	1.571468	6.312435	0.431433
H	2.559581	4.433505	0.247957
C	0.347146	6.996021	0.362888
H	2.473510	6.878237	0.670176
O	0.305743	8.290746	0.585544
H	-0.610439	8.611910	0.500443
O	-1.947514	7.092978	0.022801
H	-2.750581	6.593045	-0.186356

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	P11	2.344432
Au1	C2	2.053024
C2	C3	1.342112
C2	H14	1.103404
C3	C5	1.519934
C3	C7	1.514519
C4	C28	1.398793
C4	C10	1.493709
C4	C5	1.487723
C5	H6	1.111099
C5	H25	1.099853
C7	H8	1.104258
C7	C10	1.533823
C7	H9	1.098433
C10	H27	1.099107
C10	H26	1.107601
P11	C12	1.821963
P11	C15	1.822463
P11	C13	1.822433
C12	H20	1.100512
C12	H19	1.099986
C12	H21	1.099933
C13	H23	1.100663
C13	H22	1.100020
C13	H24	1.099939
C15	H17	1.100653
C15	H16	1.099936
C15	H18	1.099959
C28	C30	1.425424
C28	C29	1.432778
C29	H32	1.092259
C29	C31	1.368021
C30	C33	1.375122
C30	H34	1.091082
C31	O39	1.346700
C31	C35	1.427262
C33	H36	1.091242
C33	C35	1.403906
C35	O37	1.314383
O37	H38	0.974566
O39	H40	0.968812

Solvation input


CPCM Dielectric	-0.08025348517017Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1210.86441519982600	Eh
Nuclear Repulsion	1582.16051716617631	Eh
Electronic Energy	-2792.93761477311455	Eh
One Electron Energy	-4831.39131708730019	Eh
Two Electron Energy	2038.45370231418588	Eh
Potential Energy	-2322.45376104667503	Eh
Kinetic Energy	1111.58934584684880	Eh
Virial Ratio	2.08930912276543
Dispersion correction	-0.016759034	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.8644152	Eh
Final Single Point Energy	-1210.88160664
CPCM Dielectric	-0.08025349	Eh
Nuclear Repulsion	1582.16051717	Eh
Zero point vibrational energy	0.32879524	Eh
Dispersion correction	-0.016759034	Eh


Total enthalpy	-1210.53034261	Eh
Final Gibbs free energy	-1210.60141111	Eh

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