SP_TSFG22

Title:	SP_TSFG22
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485046
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C19H28AuNP
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

50
SP_TSFG22
C	0.232466	2.260354	-0.936948
H	-0.673146	2.616636	-1.431553
H	1.058179	2.793872	-1.430481
C	0.441960	0.813743	-1.213861
C	0.941943	0.175633	-0.065531
H	0.967222	-0.897821	0.042276
C	2.181559	0.930761	0.549472
H	2.844855	0.232145	1.043509
H	2.651866	1.676624	-0.079400
C	0.873697	1.181757	1.140704
C	0.199436	2.431879	0.589829
H	-0.833359	2.475559	0.939991
H	0.712134	3.336459	0.921358
Au	0.037592	-0.085701	-2.991555
P	-0.416744	-1.098946	-5.027754
C	-1.600209	-0.180559	-6.043248
C	1.050308	-1.295761	-6.069356
C	-1.114552	-2.761387	-4.871704
H	-2.049469	-2.713034	-4.310266
H	-1.305408	-3.181888	-5.861807
H	-0.412487	-3.400757	-4.333376
H	-2.545640	-0.088466	-5.505415
H	-1.767846	-0.701930	-6.988516
H	-1.209165	0.818869	-6.242687
H	1.488435	-0.316334	-6.270071
H	0.777181	-1.773450	-7.013165
H	1.786008	-1.911569	-5.548785
C	0.527468	0.701852	2.513430
C	0.546864	1.613947	3.570167
C	0.181821	-0.614398	2.805305
C	0.238850	1.235417	4.865484
H	0.806576	2.650808	3.379316
C	-0.125944	-1.016322	4.097193
H	0.144168	-1.356484	2.015379
C	-0.106025	-0.098656	5.164445
H	0.255076	1.980538	5.650989
H	-0.385089	-2.052005	4.277408
N	-0.419730	-0.480110	6.436449
C	-0.792835	-1.843064	6.796179
C	-0.220662	0.374367	7.604250
H	-1.611025	-2.203727	6.166926
H	0.055499	-2.530754	6.675654
C	-1.201032	-1.715952	8.262276
H	0.742972	0.889367	7.553489
H	-1.007034	1.136829	7.669483
C	-0.287638	-0.602671	8.779274
H	-2.247271	-1.403840	8.327758
H	-1.086545	-2.654415	8.806492
H	0.709320	-1.004089	8.981732
H	-0.658045	-0.129099	9.689486

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	H3	1.100008
C1	C11	1.536737
C1	C4	1.487700
C1	H2	1.091652
C4	C5	1.405642
C4	Au14	2.032907
C5	H6	1.079150
C5	C7	1.576418
C5	C10	1.572242
C7	H9	1.083042
C7	C10	1.457071
C7	H8	1.082635
C10	C11	1.523449
C10	C28	1.494844
C11	H13	1.091346
C11	H12	1.091415
Au14	P15	2.319309
P15	C18	1.809695
P15	C16	1.809766
P15	C17	1.809948
C16	H23	1.092457
C16	H22	1.091598
C16	H24	1.091580
C17	H25	1.091567
C17	H27	1.091544
C17	H26	1.092502
C18	H19	1.091614
C18	H20	1.092498
C18	H21	1.091552
C28	C30	1.391825
C28	C29	1.396061
C29	H32	1.085797
C29	C31	1.384198
C30	H34	1.084478
C30	C33	1.387529
C31	H36	1.082814
C31	C35	1.409988
C33	H37	1.082715
C33	C35	1.407670
C35	N38	1.364519
N38	C40	1.460657
N38	C39	1.458169
C39	H42	1.098688
C39	C43	1.527162
C39	H41	1.093376
C40	C46	1.529631
C40	H45	1.097262
C40	H44	1.093797
C43	H48	1.090867
C43	H47	1.093763
C43	C46	1.530023
C46	H50	1.090852
C46	H49	1.093641

Solvation input


CPCM Dielectric	-0.07036997191510Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM
Radii (Å):
C	1.8500
H	1.2000
Au	2.1700
P	2.1200
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1273.29881935923913	Eh
Nuclear Repulsion	1987.78533227368848	Eh
Electronic Energy	-3261.00257089692968	Eh
One Electron Energy	-5717.05511878639027	Eh
Two Electron Energy	2456.05254788946058	Eh
Potential Energy	-2451.75708552445440	Eh
Kinetic Energy	1178.45826616521526	Eh
Virial Ratio	2.08047849967792

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-5.529860414	5.811727261	0.281866847
y	-4.980396646	4.832436190	-0.147960456
z	434.631652900	-437.452326813	-2.820673914
μ [Debye]			7.215099710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1273.29881936	Eh
Dispersion correction	-0.12679792	Eh
Final Single Point Energy	-1273.42561728	Eh
CPCM Dielectric	-0.07036997	Eh
Nuclear Repulsion	1987.78533227	Eh

Report data

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