SP_TSEF19

Title:	SP_TSEF19
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485027
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H18AuN3O2P
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

42
SP_TSEF19
Au	-0.067763	-2.613580	0.137740
C	1.218471	-0.488276	1.355941
C	0.004752	-0.861359	1.298619
C	0.449945	1.568641	2.386228
C	1.670395	1.073101	2.721952
H	1.764600	0.393819	3.560948
C	-1.199036	-0.196136	1.853042
H	-1.881178	-0.903986	2.324512
H	-1.736276	0.271996	1.023814
C	-0.765589	0.888781	2.894551
P	-0.257929	-4.522445	-1.118094
C	0.069237	-4.263658	-2.878060
C	0.871161	-5.840922	-0.610038
H	2.234410	-0.579924	1.013051
C	-1.910520	-5.253412	-1.041491
H	-2.644080	-4.533205	-1.408280
H	-1.947852	-6.156743	-1.654853
H	-2.148985	-5.505398	-0.006580
H	-0.631541	-3.526331	-3.273746
H	-0.046127	-5.204892	-3.420735
H	1.086543	-3.890184	-3.008295
H	1.901753	-5.493707	-0.703078
H	0.724023	-6.720413	-1.241368
H	0.678703	-6.103445	0.431751
H	2.583412	1.511437	2.334122
H	-1.602971	1.572140	3.033451
H	-0.543653	0.395987	3.840508
C	0.307280	2.644452	1.371128
C	-0.688839	3.605864	1.507021
C	1.163393	2.708728	0.274902
C	-0.816680	4.635264	0.577363
H	-1.369984	3.585359	2.347819
C	1.022071	3.708708	-0.681761
H	1.941333	1.969470	0.134989
C	0.034092	4.673758	-0.519832
N	-0.117410	5.739056	-1.524416
O	-0.029557	5.414525	-2.689636
O	-0.319083	6.861573	-1.113082
C	-1.868943	5.598988	0.776289
N	-2.736166	6.322055	0.983222
C	1.935934	3.711390	-1.795370
N	2.705232	3.663938	-2.646096

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	P11	2.292825
Au1	C3	2.103135
C2	C3	1.271059
C2	H14	1.076153
C3	C7	1.482907
C4	C5	1.359327
C4	C28	1.485985
C4	C10	1.482607
C5	H25	1.084505
C5	H6	1.083611
C7	H9	1.093341
C7	H8	1.090254
C7	C10	1.565140
C10	H27	1.089466
C10	H26	1.089716
P11	C15	1.808656
P11	C13	1.808686
P11	C12	1.808726
C12	H21	1.091492
C12	H19	1.091471
C12	H20	1.092578
C13	H24	1.091459
C13	H22	1.091483
C13	H23	1.092580
C15	H18	1.091514
C15	H16	1.091486
C15	H17	1.092526
C28	C30	1.392398
C28	C29	1.391055
C29	H32	1.082275
C29	C31	1.392936
C30	H34	1.082252
C30	C33	1.391092
C31	C39	1.440692
C31	C35	1.388932
C33	C41	1.440582
C33	C35	1.390556
C35	N36	1.472074
N36	O37	1.212756
N36	O38	1.212399
C39	N40	1.147921
C41	N42	1.147957

Solvation input


CPCM Dielectric	-0.11312603870908Eh
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
N	1.8900
O	2.1140

Total SCF energy

	Value	Units
Total Energy	-1450.88254994612953	Eh
Nuclear Repulsion	2198.03736955977729	Eh
Electronic Energy	-3648.80543282901453	Eh
One Electron Energy	-6375.55988953066026	Eh
Two Electron Energy	2726.75445670164572	Eh
Potential Energy	-2806.69782531006149	Eh
Kinetic Energy	1355.81527536393173	Eh
Virial Ratio	2.07011816160331

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	5.618713236	-4.965438400	0.653274835
y	344.002361398	-350.519441843	-6.517080445
z	-13.112145901	16.315932121	3.203786219
μ [Debye]			18.533063349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1450.88254995	Eh
Dispersion correction	-0.12297012	Eh
Final Single Point Energy	-1451.00552007	Eh
CPCM Dielectric	-0.11312604	Eh
Nuclear Repulsion	2198.03736956	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License