SP_E2

Title:	SP_E2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484961
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H20ClAuP
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

38
SP_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	-0.08023577356840Eh
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	-1521.33308193825587	Eh
Nuclear Repulsion	1769.05054357365361	Eh
Electronic Energy	-3290.29805599614610	Eh
One Electron Energy	-5631.83539477261183	Eh
Two Electron Energy	2341.53733877646573	Eh
Potential Energy	-2948.26382797594488	Eh
Kinetic Energy	1426.93074603768878	Eh
Virial Ratio	2.06615761568156

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	212.170515368	-214.579747944	-2.409232576
y	20.456757159	-20.656400628	-0.199643469
z	2.033885413	-2.477116208	-0.443230795
μ [Debye]			6.247195868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1521.33308194	Eh
Dispersion correction	-0.11519581	Eh
Final Single Point Energy	-1521.44827774	Eh
CPCM Dielectric	-0.08023577	Eh
Nuclear Repulsion	1769.05054357	Eh

Report data

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