D8

Title:	D8
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396190
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H21AuP
Calculation type:	Single point Minimum
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
D8
Au	-0.360331	-2.420576	-0.033905
C	-1.005489	-0.490615	-0.303293
C	-0.271049	0.597840	-0.577177
C	0.291213	2.910434	-0.352782
C	-0.810228	2.008780	-0.746915
H	-0.952818	2.227847	-1.830125
C	1.230597	0.720715	-0.736196
H	1.506138	0.668557	-1.804003
H	1.785076	-0.067836	-0.210136
C	1.537949	2.122315	-0.197839
P	0.335682	-4.636741	0.281223
C	-1.001730	-5.768935	0.780134
C	1.060105	-5.409586	-1.201189
H	-2.087084	-0.287516	-0.225441
C	1.609023	-4.843144	1.568070
H	1.222323	-4.476728	2.530397
H	1.892419	-5.901689	1.670133
H	2.499051	-4.253473	1.303471
H	-1.442686	-5.421378	1.725916
H	-0.616892	-6.791456	0.913003
H	-1.787243	-5.774391	0.010263
H	0.325028	-5.398803	-2.019289
H	1.355861	-6.449017	-0.992772
H	1.944071	-4.837476	-1.519276
H	-1.776036	2.224660	-0.267475
H	1.696857	2.091812	0.900748
H	2.424909	2.619570	-0.615973
C	0.176204	4.310435	-0.143545
C	-1.074759	4.962088	-0.295657
C	1.309385	5.081863	0.222181
C	-1.187290	6.322836	-0.094529
H	-1.961524	4.391265	-0.575912
C	1.196175	6.441402	0.430788
H	2.283662	4.605533	0.343220
C	-0.052996	7.073833	0.272272
H	-2.150432	6.821567	-0.214078
H	2.068624	7.032296	0.714240
C	-0.170587	8.487430	0.484135
C	-0.274111	9.680489	0.662092
H	-0.361392	10.744897	0.818600

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	2.052693
Au1	P11	2.344169
C2	C3	1.341324
C2	H14	1.103249
C3	C5	1.519959
C3	C7	1.515033
C4	C10	1.483068
C4	C28	1.420215
C4	C5	1.476988
C5	H6	1.114301
C5	H25	1.099660
C7	H9	1.098180
C7	C10	1.532572
C7	H8	1.104018
C10	H27	1.099453
C10	H26	1.110439
P11	C15	1.822080
P11	C13	1.821983
P11	C12	1.821935
C12	H20	1.100592
C12	H19	1.099883
C12	H21	1.099892
C13	H23	1.100603
C13	H22	1.099883
C13	H24	1.099948
C15	H17	1.100567
C15	H16	1.099941
C15	H18	1.099943
C28	C29	1.418696
C28	C30	1.418787
C29	C31	1.380127
C29	H32	1.091208
C30	C33	1.380101
C30	H34	1.091218
C31	C35	1.408958
C31	H36	1.091177
C33	H37	1.091177
C33	C35	1.409086
C35	C38	1.434214
C38	C39	1.210692
C39	H40	1.079387

Solvation input


CPCM Dielectric	-0.07998614518317Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1136.62019529369286	Eh
Nuclear Repulsion	1494.75858561342989	Eh
Electronic Energy	-2631.29155621905466	Eh
One Electron Energy	-4551.97730676187803	Eh
Two Electron Energy	1920.68575054282314	Eh
Potential Energy	-2174.09169032988757	Eh
Kinetic Energy	1037.47149503619448	Eh
Virial Ratio	2.09556763798512
Dispersion correction	-0.016398011	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1136.62019529	Eh
Final Single Point Energy	-1136.6365933
CPCM Dielectric	-0.07998615	Eh
Nuclear Repulsion	1494.75858561	Eh
Zero point vibrational energy	0.32865474	Eh
Dispersion correction	-0.016398011	Eh


Total enthalpy	-1136.28505056	Eh
Final Gibbs free energy	-1136.35853011	Eh

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