D24

Title:	D24
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396196
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H19F6AuP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
D24
Au	-0.355968	-3.758721	-0.136232
C	-1.027605	-1.833581	-0.380848
C	-0.301324	-0.743252	-0.666580
C	0.256817	1.566788	-0.448398
C	-0.846335	0.667741	-0.818165
H	-0.989588	0.896186	-1.901832
C	1.196222	-0.613866	-0.857469
H	1.451560	-0.663477	-1.930261
H	1.766065	-1.397688	-0.341387
C	1.506596	0.789030	-0.325961
P	0.394533	-5.960457	0.150861
C	-0.886844	-7.120585	0.726680
C	1.055737	-6.723912	-1.365430
H	-2.107680	-1.634435	-0.279182
C	1.738757	-6.131257	1.369090
H	1.392225	-5.775801	2.350637
H	2.055050	-7.181916	1.454781
H	2.598221	-5.518281	1.060199
H	-1.290149	-6.773961	1.689457
H	-0.468308	-8.130905	0.850739
H	-1.708957	-7.156280	-0.003180
H	0.278758	-6.731361	-2.143860
H	1.383034	-7.756347	-1.169768
H	1.910476	-6.135756	-1.730656
H	-1.811251	0.885899	-0.337954
H	1.672984	0.761095	0.773588
H	2.388000	1.293121	-0.747785
C	0.140950	2.976296	-0.228721
C	-1.110523	3.617848	-0.357590
C	1.276879	3.739532	0.120154
C	-1.213298	4.982064	-0.146463
H	-1.999778	3.046792	-0.626937
C	1.155393	5.101158	0.337985
H	2.252705	3.263532	0.223288
C	-0.085308	5.728225	0.203194
H	-0.173607	6.805963	0.369705
C	-2.540970	5.691011	-0.283133
F	-2.905925	6.257644	0.870937
F	-2.474589	6.665149	-1.195691
F	-3.516221	4.858767	-0.650181
C	2.354183	5.937298	0.721909
F	2.548747	6.930122	-0.151312
F	2.186052	6.497091	1.923736
F	3.473425	5.213372	0.766553

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	C2	2.053557
Au1	P11	2.343782
C2	H14	1.102976
C2	C3	1.340874
C3	C5	1.520170
C3	C7	1.515197
C4	C28	1.431222
C4	C5	1.470360
C4	C10	1.477107
C5	H6	1.116711
C5	H25	1.099663
C7	C10	1.531976
C7	H8	1.103876
C7	H9	1.097925
C10	H27	1.099507
C10	H26	1.112418
P11	C15	1.822140
P11	C13	1.821865
P11	C12	1.821920
C12	H20	1.100595
C12	H19	1.099883
C12	H21	1.099927
C13	H22	1.099866
C13	H23	1.100604
C13	H24	1.099953
C15	H17	1.100576
C15	H16	1.099940
C15	H18	1.099923
C28	C29	1.412225
C28	C30	1.412295
C29	H32	1.090609
C29	C31	1.384277
C30	C33	1.384281
C30	H34	1.090619
C31	C35	1.396917
C31	C37	1.511290
C33	C41	1.511167
C33	C35	1.396682
C35	H36	1.094094
C37	F39	1.336456
C37	F40	1.333592
C37	F38	1.336466
C41	F44	1.333703
C41	F43	1.336422
C41	F42	1.336439

Solvation input


CPCM Dielectric	-0.09180315851761Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1733.96405315249262	Eh
Nuclear Repulsion	2464.41419562085730	Eh
Electronic Energy	-4198.28188021380083	Eh
One Electron Energy	-7314.63893559801272	Eh
Two Electron Energy	3116.35705538421189	Eh
Potential Energy	-3365.86167791285880	Eh
Kinetic Energy	1631.89762476036594	Eh
Virial Ratio	2.06254462709149
Dispersion correction	-0.019600506	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1733.96405315	Eh
Final Single Point Energy	-1733.9836537
CPCM Dielectric	-0.09180316	Eh
Nuclear Repulsion	2464.41419562	Eh
Zero point vibrational energy	0.32907291	Eh
Dispersion correction	-0.019600506	Eh


Total enthalpy	-1733.62746118	Eh
Final Gibbs free energy	-1733.70939153	Eh

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