SP_C21

Title:	SP_C21
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396174
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H18F2AuNO2P
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

40
SP_C21
C	-1.218091	-1.143474	2.796654
H	-0.529443	-1.666815	2.116071
H	-1.733658	-1.925013	3.376277
C	-2.243559	-0.440308	2.011098
C	-3.189016	0.195550	1.541676
H	-4.115416	0.727989	1.359541
C	-0.119334	2.230678	3.376435
H	0.365855	3.089964	2.905118
H	-0.866662	2.440509	4.147079
C	0.199133	0.969586	3.057089
C	-0.457718	-0.202883	3.747581
H	0.291409	-0.810577	4.279594
H	-1.150838	0.179732	4.509963
Au	-1.885614	-0.061824	-0.227589
P	-1.067473	-0.093386	-2.396255
C	-2.290222	-0.764593	-3.557711
C	-0.627187	1.548365	-3.027968
C	0.416322	-1.117900	-2.592324
H	0.238280	-2.123933	-2.187227
H	0.671330	-1.192037	-3.660195
H	1.259557	-0.655678	-2.062000
H	-2.539491	-1.797791	-3.276204
H	-1.876986	-0.753773	-4.577493
H	-3.205757	-0.156499	-3.529051
H	-1.508643	2.204717	-3.001080
H	-0.265497	1.463176	-4.063769
H	0.164858	1.982543	-2.402703
C	1.202577	0.684383	1.990768
C	2.061977	-0.417907	2.093784
C	1.286348	1.515618	0.863948
C	2.999375	-0.660164	1.104600
H	2.032299	-1.099075	2.945840
C	2.220495	1.251666	-0.120234
H	0.621639	2.371259	0.732667
C	3.093555	0.165860	-0.017757
N	4.060674	-0.116731	-1.069701
O	5.179420	-0.423563	-0.731317
O	3.679400	-0.027675	-2.216874
F	2.294063	2.049803	-1.177160
F	3.797012	-1.711073	1.209497

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C4	1.470757
C1	H2	1.100598
C1	H3	1.101170
C1	C11	1.538551
C4	Au14	2.298498
C4	C5	1.232299
C5	Au14	2.212554
C5	H6	1.083919
C7	C10	1.339312
C7	H9	1.093810
C7	H8	1.093582
C10	C28	1.491738
C10	C11	1.510932
C11	H13	1.099107
C11	H12	1.101599
Au14	P15	2.318073
P15	C16	1.815107
P15	C17	1.813356
P15	C18	1.813758
C16	H23	1.100380
C16	H24	1.099456
C16	H22	1.099490
C17	H26	1.100437
C17	H25	1.099311
C17	H27	1.098545
C18	H20	1.100397
C18	H19	1.099047
C18	H21	1.098152
C28	C29	1.401508
C28	C30	1.402745
C29	C31	1.384156
C29	H32	1.091270
C30	H34	1.091418
C30	C33	1.382359
C31	F40	1.323495
C31	C35	1.396736
C33	C35	1.397036
C33	F39	1.326472
C35	N36	1.456627
N36	O38	1.212150
N36	O37	1.208405

Solvation input


CPCM Dielectric	-0.08837155265016Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1464.32682503516912	Eh
Nuclear Repulsion	2264.18981145973839	Eh
Electronic Energy	-3728.42636394223609	Eh
One Electron Energy	-6539.42317416082096	Eh
Two Electron Energy	2810.99681021858487	Eh
Potential Energy	-2833.25416459545613	Eh
Kinetic Energy	1368.92733956028724	Eh
Virial Ratio	2.06968922507277
Dispersion correction	-0.025127346	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1464.32682504	Eh
Final Single Point Energy	-1464.35195238
CPCM Dielectric	-0.08837155	Eh
Nuclear Repulsion	2264.18981146	Eh
Dispersion correction	-0.025127346	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License