SP_C3

Title:	SP_C3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396170
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H20F3AuP
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

41
SP_C3
C	-2.918493	-0.867826	-1.690500
H	-2.374910	-1.670385	-1.169133
H	-3.638056	-1.363184	-2.361398
C	-1.987529	-0.123135	-2.549147
C	-1.369217	0.579234	-3.351148
H	-1.044468	1.189237	-4.186137
C	-2.681237	2.143208	0.129464
H	-2.076406	2.755326	0.803349
H	-3.228893	2.673822	-0.654640
C	-2.783118	0.811024	0.248954
C	-3.671664	0.043590	-0.705095
H	-4.383111	-0.588455	-0.152195
H	-4.274112	0.760382	-1.280468
Au	0.189761	0.073932	-1.863265
P	2.167875	-0.238888	-0.702496
C	3.560481	-0.618585	-1.802818
C	2.683316	1.208236	0.260312
C	2.056932	-1.637937	0.447325
H	1.839303	-2.553696	-0.120897
H	3.009316	-1.757834	0.984350
H	1.247048	-1.466913	1.169321
H	3.340998	-1.530508	-2.376292
H	4.472820	-0.771814	-1.207072
H	3.719046	0.213017	-2.504233
H	2.885688	2.042083	-0.427286
H	3.594148	0.976922	0.831976
H	1.883279	1.507217	0.949674
C	-2.038439	0.053250	1.302435
C	-2.423701	-1.240157	1.681514
C	-0.937376	0.627131	1.960908
C	-1.751452	-1.930534	2.691525
H	-3.275206	-1.724002	1.198815
C	-0.279575	-0.056107	2.977702
H	-0.591262	1.622717	1.679540
C	-0.679694	-1.342936	3.351453
H	-2.077623	-2.935362	2.969540
H	-0.157048	-1.876828	4.148711
C	0.900891	0.564422	3.677530
F	1.055974	1.859395	3.376427
F	2.052390	-0.050065	3.351557
F	0.790240	0.478465	5.008734

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	C11	1.539145
C1	C4	1.469195
C1	H2	1.100639
C1	H3	1.101478
C4	C5	1.232411
C4	Au14	2.291258
C5	H6	1.083869
C5	Au14	2.213490
C7	H8	1.092991
C7	C10	1.341407
C7	H9	1.093754
C10	C11	1.512838
C10	C28	1.496192
C11	H13	1.098994
C11	H12	1.100607
Au14	P15	2.314773
P15	C18	1.814314
P15	C16	1.815001
P15	C17	1.812966
C16	H22	1.099386
C16	H23	1.100343
C16	H24	1.099403
C17	H26	1.099964
C17	H25	1.099566
C17	H27	1.097574
C18	H21	1.098380
C18	H20	1.099912
C18	H19	1.099479
C28	C30	1.405442
C28	C29	1.401795
C29	H32	1.091863
C29	C31	1.395945
C30	H34	1.090942
C30	C33	1.390463
C31	C35	1.389043
C31	H36	1.092410
C33	C38	1.506093
C33	C35	1.398468
C35	H37	1.092621
C38	F40	1.345289
C38	F39	1.338532
C38	F41	1.338558

Solvation input


CPCM Dielectric	-0.07877422877663Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1398.41154789974394	Eh
Nuclear Repulsion	2142.89187996544979	Eh
Electronic Energy	-3541.22124595214564	Eh
One Electron Energy	-6210.73441016325887	Eh
Two Electron Energy	2669.51316421111324	Eh
Potential Energy	-2701.56108505673137	Eh
Kinetic Energy	1303.14953715698744	Eh
Virial Ratio	2.07310136559660
Dispersion correction	-0.025889479	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1398.4115479	Eh
Final Single Point Energy	-1398.43743738
CPCM Dielectric	-0.07877423	Eh
Nuclear Repulsion	2142.89187997	Eh
Dispersion correction	-0.025889479	Eh

Report data

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