IRC_TSEF21

Title:	IRC_TSEF21
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484853
Program:	Orca 6.1.x - CURRENT
Author:	Garcia Padilla, Eduardo
Formula:	C15H18F2AuNO2P
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

40
IRC_TSEF21
Au	-0.464947	-2.331589	0.118210
C	0.632747	-0.250183	1.550174
C	-0.556682	-0.544080	1.219072
C	-0.212266	1.901042	2.314376
C	0.853444	1.360836	2.959504
H	0.697667	0.708342	3.811791
C	-1.810742	0.215728	1.455088
H	-2.638092	-0.437842	1.764496
H	-2.105202	0.683435	0.502101
C	-1.557295	1.308550	2.541204
P	-0.476411	-4.278947	-1.103161
C	-1.142753	-4.069488	-2.779739
C	1.174003	-5.004055	-1.326536
H	1.694411	-0.410928	1.475846
C	-1.481195	-5.589559	-0.346730
H	-2.521609	-5.244565	-0.250465
H	-1.452299	-6.496248	-0.970994
H	-1.089535	-5.821614	0.654981
H	-2.177343	-3.699543	-2.720506
H	-1.127748	-5.031723	-3.314985
H	-0.533588	-3.335543	-3.328247
H	1.823019	-4.285667	-1.849350
H	1.102535	-5.930851	-1.917039
H	1.612394	-5.229292	-0.342781
H	1.860979	1.726998	2.792595
H	-2.362256	2.051618	2.474225
H	-1.590079	0.837572	3.532069
C	-0.037039	2.934169	1.257912
C	-1.022153	3.912177	1.072260
C	1.109570	2.934227	0.450431
C	-0.843384	4.889142	0.103180
H	-1.926958	3.951269	1.679733
C	1.257907	3.902264	-0.529017
H	1.893554	2.182649	0.553738
C	0.289443	4.894667	-0.713932
F	-1.781712	5.812187	-0.068142
F	2.348736	3.899898	-1.286020
N	0.458712	5.917157	-1.747370
O	0.851327	5.548892	-2.832864
O	0.194478	7.060320	-1.445914

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	2.101309
Au1	P11	2.298713
C2	H14	1.076334
C2	C3	1.269151
C3	C7	1.485153
C4	C28	1.488009
C4	C5	1.357848
C4	C10	1.487145
C5	H25	1.084924
C5	H6	1.084623
C7	H8	1.098815
C7	C10	1.561455
C7	H9	1.101654
C10	H27	1.097592
C10	H26	1.097542
P11	C12	1.816259
P11	C15	1.816448
P11	C13	1.816465
C12	H20	1.101186
C12	H19	1.100338
C12	H21	1.100281
C13	H24	1.100315
C13	H23	1.101250
C13	H22	1.100290
C15	H17	1.101193
C15	H18	1.100305
C15	H16	1.100340
C28	C30	1.402404
C28	C29	1.400506
C29	C31	1.387636
C29	H32	1.090515
C30	C33	1.385070
C30	H34	1.090950
C31	F36	1.327337
C31	C35	1.396782
C33	C35	1.398921
C33	F37	1.327768
C35	N38	1.463602
N38	O39	1.211636
N38	O40	1.211411

Solvation input


CPCM Dielectric	-0.08755138733220Eh
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
F	1.7300
N	1.8900
O	2.1140

Total SCF energy

	Value	Units
Total Energy	-1463.77596044700090	Eh
Nuclear Repulsion	2061.23369878558333	Eh
Electronic Energy	-3524.91849360438255	Eh
One Electron Energy	-6132.71729907235567	Eh
Two Electron Energy	2607.79880546797312	Eh
Potential Energy	-2827.55237508098071	Eh
Kinetic Energy	1363.77641463397958	Eh
Virial Ratio	2.07332546943911

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	29.028707087	-29.421267323	-0.392560236
y	312.356983486	-317.567726698	-5.210743212
z	-15.064261814	17.486623115	2.422361301
μ [Debye]			14.639914183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1463.77596045	Eh
Dispersion correction	-0.11133662	Eh
Final Single Point Energy	-1463.88729707	Eh
CPCM Dielectric	-0.08755139	Eh
Nuclear Repulsion	2061.23369879	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License