SP_C10

Title:	SP_C10
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396186
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H23AuP
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

41
SP_C10
C	-2.701140	-1.031219	1.276063
H	-1.868202	-1.750486	1.276894
H	-3.622786	-1.617821	1.417229
C	-2.803623	-0.407004	-0.049566
C	-3.067343	0.172158	-1.105044
H	-3.542937	0.643978	-1.956855
C	-1.479747	2.188917	2.083696
H	-0.633849	2.879650	2.040823
H	-2.474203	2.621712	1.940840
C	-1.333621	0.877128	2.325977
C	-2.563016	-0.001313	2.411125
H	-2.574149	-0.559616	3.359683
H	-3.457131	0.637995	2.416062
Au	-0.867535	-0.033439	-1.221894
P	1.346969	-0.086996	-1.895872
C	1.516090	-0.489736	-3.657755
C	2.219311	1.485497	-1.665790
C	2.296629	-1.350361	-1.005367
H	1.859382	-2.339858	-1.201793
H	3.343857	-1.339872	-1.342401
H	2.253266	-1.154426	0.075348
H	1.063209	-1.471280	-3.857983
H	2.581115	-0.515456	-3.933180
H	1.001263	0.270328	-4.262592
H	1.728905	2.264759	-2.266762
H	3.267891	1.384421	-1.983063
H	2.181056	1.779951	-0.608226
C	0.011081	0.247674	2.515692
C	0.146203	-1.002454	3.135886
C	1.183089	0.901112	2.092905
C	1.407918	-1.565295	3.333626
H	-0.732746	-1.546053	3.488743
C	2.453826	0.359388	2.297263
H	1.107650	1.867846	1.587959
C	2.553726	-0.891910	2.923719
H	1.492705	-2.539161	3.823069
H	3.539014	-1.338858	3.086639
C	3.691150	1.079576	1.828875
H	4.091071	0.621047	0.909178
H	3.486556	2.138006	1.614151
H	4.488897	1.030808	2.584966

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	H3	1.101572
C1	H2	1.100514
C1	C4	1.468822
C1	C11	1.538880
C4	C5	1.232482
C4	Au14	2.293979
C5	H6	1.083691
C5	Au14	2.212483
C7	H8	1.092929
C7	C10	1.341955
C7	H9	1.093921
C10	C28	1.496806
C10	C11	1.513381
C11	H12	1.100722
C11	H13	1.099173
Au14	P15	2.315414
P15	C17	1.812913
P15	C18	1.814096
P15	C16	1.815223
C16	H23	1.100363
C16	H22	1.099373
C16	H24	1.099351
C17	H26	1.100181
C17	H25	1.099507
C17	H27	1.098457
C18	H21	1.099189
C18	H20	1.100177
C18	H19	1.099487
C28	C30	1.406888
C28	C29	1.402041
C29	H32	1.092044
C29	C31	1.395642
C30	C33	1.396424
C30	H34	1.093269
C31	C35	1.390808
C31	H36	1.093233
C33	C38	1.506330
C33	C35	1.402916
C35	H37	1.094120
C38	H39	1.102737
C38	H41	1.100206
C38	H40	1.099199

Solvation input


CPCM Dielectric	-0.07568150434450Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1100.61797484777389	Eh
Nuclear Repulsion	1653.74563931277112	Eh
Electronic Energy	-2754.28277747846823	Eh
One Electron Energy	-4820.86469386408316	Eh
Two Electron Energy	2066.58191638561493	Eh
Potential Energy	-2106.73451116638398	Eh
Kinetic Energy	1006.11653631861020	Eh
Virial Ratio	2.09392693104414
Dispersion correction	-0.024729895	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1100.61797485	Eh
Final Single Point Energy	-1100.64270474
CPCM Dielectric	-0.0756815	Eh
Nuclear Repulsion	1653.74563931	Eh
Dispersion correction	-0.024729895	Eh

Report data

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