E7

Title:	E7
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484879
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H23AuP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

42
E7
C	-2.728310	-1.158491	-0.850529
H	-2.010476	-1.678736	-0.214251
H	-3.268182	-1.916624	-1.422810
C	-2.000623	-0.310540	-1.805663
C	-1.549559	0.444130	-2.651950
H	-1.353191	1.092476	-3.483684
C	-3.432483	2.075417	0.481397
H	-2.985973	2.916075	1.001870
H	-4.227041	2.292797	-0.225338
C	-3.046492	0.820939	0.710006
C	-3.711170	-0.329785	-0.005786
H	-4.179251	-1.011146	0.709104
H	-4.500430	0.060569	-0.649975
Au	0.224933	0.057609	-1.349590
P	2.348219	-0.068179	-0.512283
C	3.545409	-0.584356	-1.763249
C	2.973765	1.496245	0.135596
C	2.485332	-1.276084	0.821496
H	2.247186	-2.266690	0.429807
H	3.503087	-1.274002	1.218036
H	1.779301	-1.028211	1.612707
H	3.261795	-1.561768	-2.156850
H	4.540275	-0.644664	-1.315565
H	3.556122	0.139428	-2.579981
H	3.021792	2.225019	-0.675658
H	3.972310	1.347850	0.553116
H	2.303483	1.870597	0.908446
C	-1.935318	0.511034	1.651296
C	-1.954563	-0.636163	2.446097
C	-0.842516	1.375936	1.772217
C	-0.931647	-0.894408	3.348572
H	-2.784193	-1.330951	2.378196
C	0.175334	1.119692	2.675611
H	-0.792151	2.262269	1.149403
C	0.153402	-0.026114	3.474410
H	-0.972360	-1.788074	3.963617
H	0.994949	1.823051	2.766507
C	1.249071	-0.358323	4.407947
C	2.494536	0.103046	4.327942
H	0.994218	-1.065321	5.194262
H	3.244188	-0.198482	5.051987
H	2.812301	0.781965	3.541894

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C4	1.469976
C1	H2	1.091233
C1	C11	1.538297
C1	H3	1.092581
C4	C5	1.220323
C4	Au14	2.301442
C5	H6	1.072704
C5	Au14	2.234807
C7	C10	1.332279
C7	H9	1.085381
C7	H8	1.084882
C10	C28	1.488884
C10	C11	1.509411
C11	H12	1.092895
C11	H13	1.091003
Au14	P15	2.285880
P15	C17	1.805125
P15	C18	1.804661
P15	C16	1.806826
C16	H22	1.091189
C16	H23	1.092619
C16	H24	1.091343
C17	H26	1.092445
C17	H25	1.091582
C17	H27	1.089364
C18	H20	1.092279
C18	H19	1.091528
C18	H21	1.089007
C28	C30	1.398890
C28	C29	1.395758
C29	H32	1.084263
C29	C31	1.388347
C30	C33	1.384847
C30	H34	1.084445
C31	C35	1.395386
C31	H36	1.085623
C33	H37	1.083856
C33	C35	1.396937
C35	C38	1.477276
C38	H40	1.087698
C38	C39	1.330581
C39	H42	1.086175
C39	H41	1.084960

Solvation input


CPCM Dielectric	-0.07799372664834Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM
Radii (Å):
C	1.8500
H	1.2000
Au	2.1700
P	2.1200

Total SCF energy

	Value	Units
Total Energy	-1139.14996949233978	Eh
Nuclear Repulsion	1750.91967285240230	Eh
Electronic Energy	-2889.98691592871182	Eh
One Electron Energy	-5064.57192840865537	Eh
Two Electron Energy	2174.58501247994354	Eh
Potential Energy	-2183.91875886172284	Eh
Kinetic Energy	1044.76878936938306	Eh
Virial Ratio	2.09033690619714

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-22.282135162	23.601367311	1.319232149
y	3.418101402	-4.018195975	-0.600094573
z	210.084666414	-211.413001300	-1.328334885
μ [Debye]			4.997048505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1139.14996949	Eh
Dispersion correction	-0.12084257	Eh
Final Single Point Energy	-1139.27088824	Eh
CPCM Dielectric	-0.07799373	Eh
Nuclear Repulsion	1750.91967285	Eh
Zero point vibrational energy	0.35238257	Eh


Total enthalpy	-1138.89447797	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03659444	Eh
Rotational entropy	0.01640179	Eh
Translational entropy	0.02101804	Eh
Final entropy	0.07401427	Eh
Final Gibbs free energy	-1138.96849224	Eh

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