SP_TSEF22

Title:	SP_TSEF22
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485031
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_TSEF22
Au	-0.115384	-2.621362	0.050141
C	1.077041	-0.755598	1.529108
C	-0.151133	-0.975508	1.381591
C	0.274245	1.383510	2.701487
C	1.442814	0.851417	3.138286
H	1.436367	0.076855	3.896355
C	-1.370334	-0.300453	1.885767
H	-2.117524	-1.019944	2.222312
H	-1.808655	0.266219	1.059967
C	-0.979417	0.651985	3.055142
P	-0.244093	-4.398679	-1.388466
C	0.563442	-4.099179	-2.978561
C	0.511479	-5.908876	-0.741766
H	2.130177	-0.854914	1.344547
C	-1.947718	-4.849756	-1.794202
H	-2.447815	-3.998848	-2.260176
H	-1.953890	-5.698434	-2.482177
H	-2.481234	-5.117014	-0.880292
H	0.103896	-3.235481	-3.462335
H	0.458282	-4.976707	-3.620844
H	1.622458	-3.891425	-2.815371
H	1.568508	-5.728499	-0.538236
H	0.412430	-6.716369	-1.471076
H	0.015455	-6.193608	0.187884
H	2.404354	1.286295	2.891365
H	-1.821257	1.318777	3.239885
H	-0.813088	0.052103	3.950243
C	0.207407	2.504847	1.746534
C	-0.967508	3.241631	1.558975
C	1.316374	2.875573	0.971760
C	-1.036661	4.303099	0.675337
H	-1.856009	3.003726	2.131786
C	1.268368	3.922432	0.075616
H	2.240005	2.312955	1.049603
C	0.085111	4.677710	-0.093070
H	-1.964216	4.853599	0.584724
H	2.146026	4.152924	-0.514769
N	0.030598	5.714596	-0.966246
C	-1.178134	6.494325	-1.219959
C	1.195586	6.240067	-1.675927
H	-2.024763	5.839759	-1.442211
H	-1.439663	7.103822	-0.345398
C	-0.788937	7.366743	-2.411908
H	2.049240	6.342544	-1.001061
H	1.487530	5.570105	-2.494151
C	0.710255	7.589793	-2.204170
H	-0.960271	6.817939	-3.342255
H	-1.361524	8.294389	-2.448237
H	0.871270	8.361570	-1.446278
H	1.231915	7.887690	-3.114594

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	2.290199
Au1	C3	2.117280
C2	H14	1.073789
C2	C3	1.256397
C3	C7	1.482007
C4	C28	1.474381
C4	C5	1.356271
C4	C10	1.493944
C5	H25	1.083812
C5	H6	1.083816
C7	C10	1.558009
C7	H9	1.093247
C7	H8	1.090515
C10	H26	1.089695
C10	H27	1.090289
P11	C15	1.808433
P11	C13	1.808260
P11	C12	1.808374
C12	H21	1.091470
C12	H20	1.092539
C12	H19	1.091418
C13	H22	1.091453
C13	H23	1.092588
C13	H24	1.091495
C15	H18	1.091466
C15	H16	1.091455
C15	H17	1.092521
C28	C30	1.402683
C28	C29	1.399448
C29	C31	1.382864
C29	H32	1.083580
C30	H34	1.084294
C30	C33	1.378874
C31	C35	1.410374
C31	H36	1.082414
C33	C35	1.413859
C33	H37	1.082573
C35	N38	1.356665
N38	C39	1.460610
N38	C40	1.461836
C39	H42	1.097607
C39	H41	1.092993
C39	C43	1.527524
C40	H44	1.093010
C40	H45	1.097074
C40	C46	1.528511
C43	H47	1.093657
C43	H48	1.090735
C43	C46	1.529864
C46	H49	1.093602
C46	H50	1.090754

Solvation input


CPCM Dielectric	-0.06988544110953Eh
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

Total SCF energy

	Value	Units
Total Energy	-1273.26378487625834	Eh
Nuclear Repulsion	2003.68647198128542	Eh
Electronic Energy	-3276.87067452209294	Eh
One Electron Energy	-5749.09687061148270	Eh
Two Electron Energy	2472.22619608938976	Eh
Potential Energy	-2451.78405932433043	Eh
Kinetic Energy	1178.52027444807209	Eh
Virial Ratio	2.08039192238127

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	7.340772753	-7.322906660	0.017866092
y	390.917434062	-393.148501314	-2.231067251
z	-14.372692840	13.356604136	-1.016088704
μ [Debye]			6.231510324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1273.26378488	Eh
Dispersion correction	-0.13024738	Eh
Final Single Point Energy	-1273.39403226	Eh
CPCM Dielectric	-0.06988544	Eh
Nuclear Repulsion	2003.68647198	Eh

Report data

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