E2

Title:	E2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484869
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H20ClAuP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

38
E2
C	-0.524696	-1.280205	2.837210
H	0.083747	-1.777438	2.079827
H	-0.869731	-2.046468	3.535982
C	-1.715611	-0.699057	2.203379
C	-2.762975	-0.184645	1.846053
H	-3.752632	0.214107	1.734255
C	0.328295	2.145180	2.848687
H	0.676622	2.967463	2.233218
H	-0.389380	2.379374	3.628200
C	0.771292	0.899089	2.684623
C	0.283714	-0.208055	3.586659
H	1.122200	-0.710464	4.073846
H	-0.337547	0.221650	4.373700
Au	-1.532102	-0.097644	-0.012151
P	-0.940322	0.129809	-2.209972
C	-2.327292	-0.274334	-3.295943
C	-0.431315	1.793426	-2.691357
C	0.393647	-0.985433	-2.695972
H	0.072033	-2.016082	-2.535999
H	0.630695	-0.835485	-3.751801
H	1.278048	-0.790268	-2.089660
H	-2.654173	-1.297736	-3.105113
H	-2.015906	-0.177587	-4.338733
H	-3.156108	0.407433	-3.097883
H	-1.245995	2.490525	-2.487585
H	-0.197458	1.806913	-3.758431
H	0.446841	2.095630	-2.121748
C	1.736385	0.552513	1.603175
C	2.643879	-0.498735	1.750652
C	1.759710	1.279874	0.409628
C	3.563769	-0.802702	0.755493
H	2.654429	-1.090106	2.658150
C	2.679570	0.996972	-0.588121
H	1.042529	2.076345	0.250725
C	3.574316	-0.045520	-0.403742
H	4.266073	-1.617382	0.884489
H	2.691608	1.569045	-1.507739
Cl	4.717889	-0.422672	-1.667544

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	H2	1.091363
C1	C11	1.537760
C1	C4	1.468929
C1	H3	1.092927
C4	C5	1.220358
C4	Au14	2.303030
C5	H6	1.072811
C5	Au14	2.230592
C7	C10	1.332631
C7	H8	1.084566
C7	H9	1.085147
C10	C28	1.490318
C10	C11	1.509029
C11	H13	1.090892
C11	H12	1.092165
Au14	P15	2.287434
P15	C17	1.805115
P15	C16	1.807305
P15	C18	1.805390
C16	H23	1.092581
C16	H22	1.091155
C16	H24	1.091316
C17	H26	1.092482
C17	H25	1.091409
C17	H27	1.089468
C18	H21	1.089894
C18	H20	1.092452
C18	H19	1.091451
C28	C30	1.397910
C28	C29	1.396573
C29	C31	1.388861
C29	H32	1.083228
C30	C33	1.386246
C30	H34	1.083497
C31	C35	1.384652
C31	H36	1.083316
C33	C35	1.386130
C33	H37	1.083102
C35	Cl38	1.745623

Solvation input


CPCM Dielectric	-0.07896034517139Eh
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
Cl	2.3800

Total SCF energy

	Value	Units
Total Energy	-1521.30530821880302	Eh
Nuclear Repulsion	1759.13614365585522	Eh
Electronic Energy	-3280.35719494416389	Eh
One Electron Energy	-5612.33286932077863	Eh
Two Electron Energy	2331.97567437661473	Eh
Potential Energy	-2947.91029962738867	Eh
Kinetic Energy	1426.60499140858587	Eh
Virial Ratio	2.06638159643386

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	212.170515368	-214.552701864	-2.382186496
y	20.456757159	-20.664412295	-0.207655136
z	2.033885413	-2.511089148	-0.477203736
μ [Debye]			6.197848319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1521.30530822	Eh
Dispersion correction	-0.11519581	Eh
Final Single Point Energy	-1521.42043447	Eh
CPCM Dielectric	-0.07896035	Eh
Nuclear Repulsion	1759.13614366	Eh
Zero point vibrational energy	0.30952088	Eh


Total enthalpy	-1521.08801016	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03472085	Eh
Rotational entropy	0.01650433	Eh
Translational entropy	0.02104395	Eh
Final entropy	0.07226914	Eh
Final Gibbs free energy	-1521.1602793	Eh

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