D18

Title:	D18
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396205
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H26AuNP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
D18
Au	-0.337898	-2.906540	0.189181
C	-1.019968	-0.971723	0.133780
C	-0.397019	0.116614	-0.347098
C	0.220862	2.438547	-0.338394
C	-0.966883	1.525784	-0.376896
H	-1.485683	1.706927	-1.339486
C	1.000563	0.226488	-0.920728
H	0.957637	0.183295	-2.023753
H	1.668616	-0.578552	-0.584667
C	1.470744	1.618941	-0.480117
P	0.395755	-5.133225	0.244377
C	-0.924652	-6.339305	0.594173
C	1.130898	-5.710226	-1.320235
H	-2.035774	-0.767935	0.514377
C	1.672646	-5.476435	1.498243
H	1.285424	-5.227700	2.497215
H	1.966935	-6.536771	1.477073
H	2.556315	-4.851438	1.302411
H	-1.369121	-6.125530	1.577318
H	-0.527381	-7.365679	0.591406
H	-1.711364	-6.252488	-0.169634
H	0.392190	-5.615176	-2.129678
H	1.448389	-6.761002	-1.240002
H	2.001939	-5.086683	-1.570039
H	-1.702719	1.734239	0.414213
H	1.927011	1.567982	0.526461
H	2.217413	2.082207	-1.140468
C	0.170295	3.809743	-0.187309
C	-1.082301	4.504921	-0.044097
C	1.362660	4.616142	-0.163241
C	-1.146270	5.855331	0.104550
H	-2.014074	3.935531	-0.054514
C	1.317804	5.966887	-0.008415
H	2.336604	4.134242	-0.271356
C	0.056146	6.650292	0.132255
H	-2.118903	6.333321	0.210082
H	2.248091	6.532742	0.000514
N	0.002602	7.970585	0.281381
C	-1.279471	8.660995	0.382013
C	1.223213	8.768813	0.338725
H	-1.098726	9.739232	0.429442
H	-1.907379	8.454343	-0.496684
H	-1.823197	8.358595	1.289740
H	0.957361	9.809632	0.547727
H	1.887449	8.416622	1.140967
H	1.766174	8.732717	-0.617958

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	2.052268
Au1	P11	2.345084
C2	C3	1.343051
C2	H14	1.103742
C3	C5	1.520327
C3	C7	1.514714
C4	C28	1.380421
C4	C5	1.498451
C4	C10	1.501348
C5	H6	1.108398
C5	H25	1.100346
C7	H9	1.098782
C7	H8	1.104705
C7	C10	1.534319
C10	H26	1.106334
C10	H27	1.099179
P11	C15	1.822203
P11	C13	1.822464
P11	C12	1.822213
C12	H19	1.099921
C12	H20	1.100580
C12	H21	1.099934
C13	H22	1.099965
C13	H24	1.099964
C13	H23	1.100622
C15	H18	1.099928
C15	H17	1.100621
C15	H16	1.099889
C28	C29	1.439715
C28	C30	1.439650
C29	C31	1.360072
C29	H32	1.092023
C30	C33	1.360329
C30	H34	1.092009
C31	C35	1.441712
C31	H36	1.088865
C33	H37	1.088901
C33	C35	1.441739
C35	N38	1.329767
N38	C39	1.459625
N38	C40	1.459571
C39	H41	1.094310
C39	H43	1.100478
C39	H42	1.099583
C40	H45	1.099473
C40	H44	1.094378
C40	H46	1.100614

Solvation input


CPCM Dielectric	-0.07234242101677Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1194.40472310039581	Eh
Nuclear Repulsion	1682.95190950177653	Eh
Electronic Energy	-2877.27577885903474	Eh
One Electron Energy	-5005.30993494650374	Eh
Two Electron Energy	2128.03415608746900	Eh
Potential Energy	-2288.23446247737593	Eh
Kinetic Energy	1093.82973937698034	Eh
Virial Ratio	2.09194756743467
Dispersion correction	-0.019063161	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1194.4047231	Eh
Final Single Point Energy	-1194.44278613
CPCM Dielectric	-0.07234242	Eh
Nuclear Repulsion	1682.9519095	Eh
Zero point vibrational energy	0.39413506	Eh
Dispersion correction	-0.019063161	Eh


Total enthalpy	-1194.02339935	Eh
Final Gibbs free energy	-1194.10157876	Eh

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