SP_TSCD13

Title:	SP_TSCD13
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374824
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H21AuOP
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

40
SP_TSCD13
Au	0.287187	-1.919283	0.083967
C	0.992858	0.023917	-0.240983
C	0.610490	0.542007	-1.346922
C	0.336156	2.803646	-1.824317
C	1.628597	2.373428	-1.876482
H	2.392849	2.773933	-1.205806
C	-0.212362	0.587838	-2.584651
H	-1.041453	-0.129995	-2.498348
H	0.402178	0.291175	-3.447739
C	-0.674142	2.050092	-2.669092
P	-0.454654	-4.076129	0.526375
C	-2.092546	-4.434422	-0.176928
C	0.644150	-5.365449	-0.133142
H	1.650092	0.485500	0.501665
C	-0.603596	-4.434687	2.302087
H	-1.313966	-3.732684	2.762149
H	-0.959690	-5.464853	2.453432
H	0.376188	-4.313825	2.786489
H	-2.831812	-3.728897	0.229055
H	-2.395516	-5.463078	0.070265
H	-2.057450	-4.318543	-1.269860
H	0.731034	-5.255101	-1.223693
H	0.244033	-6.363469	0.101215
H	1.643921	-5.261114	0.312698
H	1.999944	1.774388	-2.711962
H	-0.711529	2.424435	-3.702932
H	-1.677067	2.157277	-2.236941
C	-0.120239	3.850485	-0.882671
C	-1.272200	4.598108	-1.171285
C	0.578985	4.128357	0.301097
C	-1.703574	5.611920	-0.314816
H	-1.835365	4.401595	-2.086768
C	0.135272	5.125508	1.168063
H	1.467810	3.551417	0.572458
C	-1.006300	5.875856	0.857677
H	-2.594077	6.191625	-0.568411
H	-1.333046	6.655984	1.549677
C	0.883136	5.386401	2.426355
O	0.575141	6.231702	3.231570
H	1.774129	4.733760	2.587450

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	2.092747
Au1	P11	2.323368
C2	C3	1.279736
C2	H14	1.093865
C3	C7	1.486997
C4	C5	1.363163
C4	C10	1.517297
C4	C28	1.480157
C5	H25	1.093057
C5	H6	1.092837
C7	C10	1.535760
C7	H8	1.100057
C7	H9	1.100268
C10	H26	1.100162
C10	H27	1.097316
P11	C15	1.817664
P11	C12	1.818158
P11	C13	1.817878
C12	H19	1.099592
C12	H21	1.099618
C12	H20	1.100467
C13	H22	1.099558
C13	H24	1.099637
C13	H23	1.100482
C15	H16	1.099587
C15	H17	1.100432
C15	H18	1.099650
C28	C29	1.403301
C28	C30	1.402652
C29	H32	1.092649
C29	C31	1.395506
C30	C33	1.393851
C30	H34	1.093849
C31	H36	1.092412
C31	C35	1.389458
C33	C38	1.486830
C33	C35	1.400910
C35	H37	1.092807
C38	O39	1.207380
C38	H40	1.116136

Solvation input


CPCM Dielectric	-0.08086276592546Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1174.60313661715645	Eh
Nuclear Repulsion	1574.52540551586480	Eh
Electronic Energy	-2749.04173178195379	Eh
One Electron Energy	-4764.40626751366653	Eh
Two Electron Energy	2015.36453573171298	Eh
Potential Energy	-2254.51727803744234	Eh
Kinetic Energy	1079.91414142028611	Eh
Virial Ratio	2.08768196615366
Dispersion correction	-0.017572460	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.60313662	Eh
Final Single Point Energy	-1174.62070908
CPCM Dielectric	-0.08086277	Eh
Nuclear Repulsion	1574.52540552	Eh
Dispersion correction	-0.017572460	Eh

Report data

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