SP_TSCD8

Title:	SP_TSCD8
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374789
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H21AuP
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

40
SP_TSCD8
Au	0.343590	-1.999589	0.021543
C	1.052077	-0.118829	-0.563101
C	0.347949	0.441742	-1.472601
C	0.054895	2.734946	-1.839412
C	1.221581	2.222571	-2.326263
H	2.194274	2.570653	-1.970356
C	-0.845512	0.559467	-2.351012
H	-1.634778	-0.115938	-1.989059
H	-0.581462	0.250606	-3.373415
C	-1.225787	2.044349	-2.269135
P	-0.394876	-4.076939	0.753802
C	-2.156922	-4.093963	1.201961
C	-0.200940	-5.397599	-0.480250
H	1.956553	0.283261	-0.097625
C	0.483031	-4.664954	2.232875
H	0.349840	-3.941896	3.050616
H	0.091327	-5.644498	2.545890
H	1.556727	-4.755671	2.013637
H	-2.341344	-3.360856	2.000542
H	-2.452565	-5.094984	1.550617
H	-2.763480	-3.820742	0.326330
H	-0.771860	-5.142973	-1.384942
H	-0.568204	-6.352911	-0.075737
H	0.860272	-5.499654	-0.749364
H	1.243569	1.612006	-3.232686
H	-1.609201	2.437917	-3.222508
H	-2.003339	2.194473	-1.509630
C	0.010780	3.809368	-0.823922
C	-1.150164	4.585200	-0.679732
C	1.111497	4.089579	0.003171
C	-1.206857	5.621040	0.245035
H	-2.021634	4.394492	-1.309608
C	1.053268	5.108860	0.943044
H	2.023145	3.492950	-0.067679
C	-0.106488	5.891012	1.071735
H	-2.112978	6.224064	0.333598
H	1.911924	5.305698	1.588445
C	-0.165491	6.950623	2.044693
C	-0.211038	7.838601	2.867310
H	-0.255439	8.630859	3.598023

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	2.093089
Au1	P11	2.323127
C2	H14	1.093810
C2	C3	1.279541
C3	C7	1.486544
C4	C5	1.364078
C4	C28	1.479036
C4	C10	1.517146
C5	H25	1.093104
C5	H6	1.092686
C7	C10	1.534988
C7	H9	1.100193
C7	H8	1.100056
C10	H26	1.100374
C10	H27	1.097257
P11	C12	1.818225
P11	C13	1.817866
P11	C15	1.817729
C12	H21	1.099678
C12	H19	1.099631
C12	H20	1.100458
C13	H23	1.100516
C13	H22	1.099660
C13	H24	1.099549
C15	H18	1.099599
C15	H16	1.099660
C15	H17	1.100417
C28	C30	1.405055
C28	C29	1.403744
C29	C31	1.389738
C29	H32	1.092050
C30	H34	1.091828
C30	C33	1.387691
C31	H36	1.092033
C31	C35	1.402544
C33	C35	1.404762
C33	H37	1.092052
C35	C38	1.439758
C38	C39	1.211313
C39	H40	1.078696

Solvation input


CPCM Dielectric	-0.07602322593333Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1137.41213808868474	Eh
Nuclear Repulsion	1526.53827506263679	Eh
Electronic Energy	-2663.86859855505463	Eh
One Electron Energy	-4616.78800618809328	Eh
Two Electron Energy	1952.91940763303887	Eh
Potential Energy	-2180.16261778104172	Eh
Kinetic Energy	1042.75047969235698	Eh
Virial Ratio	2.09078073828770
Dispersion correction	-0.017165864	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1137.41213809	Eh
Final Single Point Energy	-1137.42930395
CPCM Dielectric	-0.07602323	Eh
Nuclear Repulsion	1526.53827506	Eh
Dispersion correction	-0.017165864	Eh

Report data

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