D4

Title:	D4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396194
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H20F3AuP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
D4
Au	-0.371208	-3.154413	-0.079715
C	-1.025197	-1.223290	-0.322674
C	-0.297522	-0.140666	-0.633696
C	0.282529	2.168711	-0.447271
C	-0.836001	1.272730	-0.784006
H	-1.009161	1.492093	-1.864501
C	1.196073	-0.024306	-0.859914
H	1.425445	-0.085399	-1.938028
H	1.771326	-0.809048	-0.351089
C	1.529422	1.380576	-0.347360
P	0.344500	-5.367731	0.208658
C	-1.012371	-6.577019	0.336237
C	1.392744	-5.996662	-1.142361
H	-2.100988	-1.014082	-0.197406
C	1.334695	-5.640794	1.713820
H	0.741700	-5.367773	2.599017
H	1.638519	-6.695694	1.792593
H	2.233069	-5.006716	1.686666
H	-1.654504	-6.320626	1.191729
H	-0.614375	-7.593942	0.473423
H	-1.621958	-6.547234	-0.578782
H	0.840713	-5.946889	-2.092370
H	1.689367	-7.038930	-0.949902
H	2.294853	-5.373457	-1.228888
H	-1.785001	1.500555	-0.277611
H	1.724195	1.359664	0.747226
H	2.403076	1.874863	-0.795855
C	0.181876	3.579753	-0.238134
C	-1.068735	4.229871	-0.345555
C	1.331428	4.341434	0.080611
C	-1.166668	5.597546	-0.146475
H	-1.968311	3.662814	-0.589222
C	1.229435	5.705215	0.288258
H	2.306893	3.861075	0.169698
C	-0.018606	6.326044	0.169173
H	-2.133025	6.096273	-0.231095
H	2.115990	6.290106	0.540331
C	-0.100132	7.826842	0.356993
F	0.620831	8.223381	1.408576
F	0.379169	8.462890	-0.717170
F	-1.352348	8.242976	0.544800

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Au1	P11	2.343965
Au1	C2	2.053282
C2	H14	1.103080
C2	C3	1.341015
C3	C5	1.519948
C3	C7	1.515104
C4	C28	1.430003
C4	C5	1.472169
C4	C10	1.478473
C5	H25	1.099519
C5	H6	1.116053
C7	C10	1.532164
C7	H9	1.098016
C7	H8	1.103936
C10	H27	1.099427
C10	H26	1.111977
P11	C15	1.822241
P11	C13	1.821983
P11	C12	1.822019
C12	H20	1.100615
C12	H19	1.099972
C12	H21	1.099883
C13	H22	1.099878
C13	H24	1.099851
C13	H23	1.100613
C15	H17	1.100604
C15	H16	1.099890
C15	H18	1.099940
C28	C29	1.413584
C28	C30	1.415354
C29	H32	1.090946
C29	C31	1.385554
C30	H34	1.090969
C30	C33	1.383264
C31	H36	1.090750
C31	C35	1.395847
C33	H37	1.091613
C33	C35	1.399005
C35	C38	1.514700
C38	F41	1.332848
C38	F39	1.335237
C38	F40	1.337203

Solvation input


CPCM Dielectric	-0.08493668393429Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1397.25157114075569	Eh
Nuclear Repulsion	1828.48324472945410	Eh
Electronic Energy	-3225.64364272213470	Eh
One Electron Energy	-5581.50051211063055	Eh
Two Electron Energy	2355.85686938849585	Eh
Potential Energy	-2694.27417287677008	Eh
Kinetic Energy	1297.02260173601439	Eh
Virial Ratio	2.07727619339138
Dispersion correction	-0.017377984	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1397.25157114	Eh
Final Single Point Energy	-1397.27672284
CPCM Dielectric	-0.08493668	Eh
Nuclear Repulsion	1828.48324473	Eh
Zero point vibrational energy	0.32417192	Eh
Dispersion correction	-0.017377984	Eh


Total enthalpy	-1396.92352383	Eh
Final Gibbs free energy	-1396.99373109	Eh

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