SP_TSEF8

Title:	SP_TSEF8
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485039
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H21AuP
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

40
SP_TSEF8
Au	-0.127212	-1.805494	0.139502
C	0.939314	0.376649	1.362293
C	-0.259361	0.054605	1.125560
C	0.033441	2.594493	2.046034
C	1.158747	2.151870	2.660422
H	1.087122	1.536631	3.549872
C	-1.525180	0.784776	1.377975
H	-2.305249	0.127801	1.763607
H	-1.877265	1.186869	0.424170
C	-1.259322	1.943612	2.389731
P	-0.120697	-3.823884	-0.944646
C	0.538959	-3.736929	-2.626485
C	0.861989	-5.091689	-0.108740
H	2.003130	0.257016	1.266409
C	-1.774596	-4.535587	-1.115532
H	-2.408045	-3.850640	-1.682126
H	-1.716137	-5.494114	-1.636547
H	-2.210835	-4.684477	-0.126100
H	-0.054915	-3.034270	-3.213766
H	0.502526	-4.724630	-3.092192
H	1.572219	-3.386468	-2.594447
H	1.898422	-4.757701	-0.033207
H	0.819910	-6.026902	-0.672033
H	0.468034	-5.252965	0.896339
H	2.135009	2.553568	2.413530
H	-2.103036	2.631340	2.337756
H	-1.206655	1.523948	3.394358
C	0.084111	3.551394	0.913335
C	-0.971053	4.436377	0.682847
C	1.187068	3.585219	0.054469
C	-0.921330	5.342108	-0.365110
H	-1.834286	4.440162	1.336743
C	1.237864	4.478735	-1.000529
H	2.006201	2.890360	0.196762
C	0.182684	5.369178	-1.217968
H	-1.741344	6.032112	-0.526082
H	2.093437	4.488091	-1.665751
C	0.231578	6.302886	-2.312631
C	0.268286	7.085880	-3.222305
H	0.302051	7.781678	-4.033838

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	C3	2.109441
Au1	P11	2.291139
C2	H14	1.074807
C2	C3	1.263557
C3	C7	1.482957
C4	C10	1.487619
C4	C28	1.483656
C4	C5	1.356356
C5	H6	1.083868
C5	H25	1.084161
C7	H9	1.093337
C7	H8	1.090337
C7	C10	1.561164
C10	H27	1.090031
C10	H26	1.089736
P11	C15	1.808620
P11	C13	1.808795
P11	C12	1.808671
C12	H20	1.092595
C12	H21	1.091547
C12	H19	1.091474
C13	H22	1.091534
C13	H24	1.091510
C13	H23	1.092563
C15	H18	1.091535
C15	H17	1.092542
C15	H16	1.091530
C28	C29	1.396313
C28	C30	1.398324
C29	H32	1.082943
C29	C31	1.386014
C30	C33	1.383464
C30	H34	1.083538
C31	C35	1.395330
C31	H36	1.083716
C33	C35	1.397703
C33	H37	1.083796
C35	C38	1.439614
C38	C39	1.200806
C39	H40	1.069514

Solvation input


CPCM Dielectric	-0.07718402072057Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM
Radii (Å):
Au	2.1700
C	1.8500
H	1.2000
P	2.1200

Total SCF energy

	Value	Units
Total Energy	-1137.89395687629053	Eh
Nuclear Repulsion	1566.33133346625641	Eh
Electronic Energy	-2704.14249414378537	Eh
One Electron Energy	-4695.52871595176384	Eh
Two Electron Energy	1991.38622180797870	Eh
Potential Energy	-2181.76036718246178	Eh
Kinetic Energy	1043.86641030617125	Eh
Virial Ratio	2.09007622588655

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	7.743080108	-7.606135693	0.136944416
y	250.604631174	-252.959497852	-2.354866677
z	-20.451262660	21.012377303	0.561114643
μ [Debye]			6.163008711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1137.89395688	Eh
Dispersion correction	-0.11091602	Eh
Final Single Point Energy	-1138.0048729	Eh
CPCM Dielectric	-0.07718402	Eh
Nuclear Repulsion	1566.33133347	Eh

Report data

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