D22

Title:	D22
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396198
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C19H28AuNP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
D22
Au	-0.388690	-3.467547	-0.075558
C	-1.056119	-1.540031	-0.304031
C	-0.341238	-0.455430	-0.645423
C	0.276058	1.859814	-0.486428
C	-0.882233	0.957978	-0.790694
H	-1.173943	1.148687	-1.842934
C	1.145833	-0.356065	-0.915531
H	1.332109	-0.400891	-2.003434
H	1.720910	-1.167475	-0.448211
C	1.526089	1.032250	-0.385209
P	0.353158	-5.675573	0.193765
C	-0.986987	-6.902860	0.331817
C	1.391345	-6.287213	-1.173484
H	-2.128134	-1.333227	-0.142824
C	1.365664	-5.948284	1.684590
H	0.781267	-5.686252	2.578781
H	1.681656	-7.000315	1.753589
H	2.256897	-5.304534	1.650152
H	-1.622714	-6.657554	1.195318
H	-0.575652	-7.915642	0.460282
H	-1.607211	-6.876445	-0.576155
H	0.825624	-6.241460	-2.115643
H	1.704954	-7.326062	-0.989478
H	2.283544	-5.651457	-1.270834
H	-1.772193	1.168082	-0.179044
H	1.781011	0.976095	0.689540
H	2.387428	1.495199	-0.887484
C	0.204970	3.226561	-0.316217
C	-1.045410	3.936754	-0.416371
C	1.375640	4.015017	-0.024372
C	-1.125755	5.283371	-0.249465
H	-1.959995	3.379974	-0.630938
C	1.313415	5.361223	0.152704
H	2.346107	3.521109	0.056418
C	0.055113	6.057107	0.043995
H	-2.092587	5.780059	-0.325309
H	2.224547	5.919351	0.365464
N	-0.013071	7.367775	0.207836
C	-1.243251	8.160347	0.053021
C	1.133442	8.217583	0.568725
H	-1.771276	7.876694	-0.867704
H	-1.912093	7.968633	0.908670
H	1.691014	7.774054	1.404902
H	1.812620	8.300855	-0.296044
C	-0.744638	9.601538	0.031826
H	-0.467327	9.885981	-0.995551
H	-1.510445	10.306097	0.382956
C	0.495507	9.557193	0.922262
H	0.203700	9.564719	1.984339
H	1.185201	10.395280	0.754472

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	2.052554
Au1	P11	2.344835
C2	C3	1.343117
C2	H14	1.103618
C3	C5	1.520362
C3	C7	1.514666
C4	C10	1.502559
C4	C5	1.499174
C4	C28	1.379138
C5	H25	1.100131
C5	H6	1.108456
C7	H9	1.098857
C7	H8	1.104645
C7	C10	1.534032
C10	H26	1.105995
C10	H27	1.099321
P11	C15	1.822663
P11	C13	1.822445
P11	C12	1.822438
C12	H20	1.100648
C12	H19	1.099981
C12	H21	1.099904
C13	H24	1.099855
C13	H23	1.100643
C13	H22	1.099908
C15	H18	1.099953
C15	H17	1.100628
C15	H16	1.099890
C28	C29	1.441477
C28	C30	1.441286
C29	H32	1.092020
C29	C31	1.359298
C30	C33	1.359227
C30	H34	1.091915
C31	C35	1.441955
C31	H36	1.089594
C33	H37	1.089466
C33	C35	1.442011
C35	N38	1.322628
N38	C39	1.471557
N38	C40	1.472042
C39	H42	1.102832
C39	H41	1.098637
C39	C45	1.525154
C40	C48	1.525288
C40	H43	1.098543
C40	H44	1.102743
C45	H46	1.101505
C45	H47	1.098251
C45	C48	1.527351
C48	H50	1.098281
C48	H49	1.101461

Solvation input


CPCM Dielectric	-0.07342846345840Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1271.78288044350234	Eh
Nuclear Repulsion	1911.53868372215038	Eh
Electronic Energy	-3183.23677272445730	Eh
One Electron Energy	-5563.81051869160638	Eh
Two Electron Energy	2380.57374596714908	Eh
Potential Energy	-2442.76073487726535	Eh
Kinetic Energy	1170.97785443376301	Eh
Virial Ratio	2.08608619337083
Dispersion correction	-0.021283464	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1271.78288044	Eh
Final Single Point Energy	-1271.80511677
CPCM Dielectric	-0.07342846	Eh
Nuclear Repulsion	1911.53868372	Eh
Zero point vibrational energy	0.43165584	Eh
Dispersion correction	-0.021283464	Eh


Total enthalpy	-1271.34965918	Eh
Final Gibbs free energy	-1271.42196585	Eh

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