SP_D24

Title:	SP_D24
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396145
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H19F6AuP
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

44
SP_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	-0.09306200575221Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1735.52199402579186	Eh
Nuclear Repulsion	2464.50320516133570	Eh
Electronic Energy	-4199.92771889006508	Eh
One Electron Energy	-7317.80111562776437	Eh
Two Electron Energy	3117.87339673769930	Eh
Potential Energy	-3374.69199179378120	Eh
Kinetic Energy	1639.16999776798912	Eh
Virial Ratio	2.05878096621400
Dispersion correction	-0.019600506	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1735.52199403	Eh
Final Single Point Energy	-1735.54159453
CPCM Dielectric	-0.09306201	Eh
Nuclear Repulsion	2464.50320516	Eh
Dispersion correction	-0.019600506	Eh

Report data

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