SP_TSCD14

Title:	SP_TSCD14
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396131
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H20AuNO2P
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

40
SP_TSCD14
Au	0.327343	-2.198283	0.130960
C	1.017404	-0.334207	-0.517152
C	0.398403	0.142568	-1.533081
C	0.144950	2.349554	-2.065013
C	1.353620	1.838461	-2.435386
H	2.286707	2.202551	-1.998327
C	-0.714612	0.162863	-2.521267
H	-1.532718	-0.483186	-2.170419
H	-0.361458	-0.231758	-3.485689
C	-1.091897	1.650422	-2.598411
P	-0.393623	-4.260282	0.924104
C	-1.802674	-4.139657	2.066516
C	-0.941621	-5.390681	-0.390076
H	1.857199	0.136543	0.002745
C	0.889830	-5.166584	1.838176
H	1.219468	-4.568463	2.700106
H	0.495275	-6.130142	2.194345
H	1.753527	-5.346730	1.182056
H	-1.522139	-3.528974	2.936930
H	-2.103784	-5.142053	2.406560
H	-2.650644	-3.658755	1.557689
H	-1.773748	-4.932830	-0.944232
H	-1.275902	-6.345473	0.043100
H	-0.113363	-5.577798	-1.088738
H	1.458464	1.199768	-3.316378
H	-1.344450	1.974583	-3.618679
H	-1.953646	1.861766	-1.953290
C	0.014010	3.437347	-1.067760
C	-1.109774	4.276958	-1.104524
C	0.996701	3.650919	-0.087702
C	-1.245323	5.321875	-0.198117
H	-1.884464	4.128487	-1.859529
C	0.863550	4.678876	0.835887
H	1.869820	2.998521	-0.027801
C	-0.255718	5.501520	0.760649
H	-2.109289	5.986027	-0.226829
H	1.615031	4.845704	1.607837
N	-0.399003	6.597871	1.733450
O	0.469501	6.730225	2.566845
O	-1.376698	7.306743	1.645651

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	2.090697
Au1	P11	2.323943
C2	H14	1.094145
C2	C3	1.281635
C3	C7	1.488531
C4	C5	1.363552
C4	C28	1.481537
C4	C10	1.517593
C5	H25	1.093192
C5	H6	1.092810
C7	C10	1.536596
C7	H9	1.100251
C7	H8	1.099896
C10	H26	1.099914
C10	H27	1.097023
P11	C12	1.817988
P11	C13	1.818013
P11	C15	1.817736
C12	H19	1.099661
C12	H21	1.099648
C12	H20	1.100498
C13	H23	1.100460
C13	H22	1.099614
C13	H24	1.099615
C15	H16	1.099697
C15	H17	1.100443
C15	H18	1.099508
C28	C30	1.404211
C28	C29	1.403278
C29	C31	1.389892
C29	H32	1.091889
C30	C33	1.388323
C30	H34	1.091581
C31	C35	1.389540
C31	H36	1.090119
C33	C35	1.391102
C33	H37	1.090166
C35	N38	1.472704
N38	O40	1.210824
N38	O39	1.210935

Solvation input


CPCM Dielectric	-0.08330766974131Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1265.79736613636351	Eh
Nuclear Repulsion	1710.10185712124439	Eh
Electronic Energy	-2975.81050101202072	Eh
One Electron Energy	-5159.15064437905130	Eh
Two Electron Energy	2183.34014336703058	Eh
Potential Energy	-2436.69337376858039	Eh
Kinetic Energy	1170.89600763221711	Eh
Virial Ratio	2.08105020248216
Dispersion correction	-0.017835298	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1265.79736614	Eh
Final Single Point Energy	-1265.81520143
CPCM Dielectric	-0.08330767	Eh
Nuclear Repulsion	1710.10185712	Eh
Dispersion correction	-0.017835298	Eh

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