SP_G22

Title:	SP_G22
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485006
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_G22
C	-2.469684	-1.204056	-0.922785
H	-2.164800	-2.096218	-1.468184
H	-3.435785	-0.893516	-1.345184
C	-1.511777	-0.065258	-1.114414
C	-1.569387	0.826775	-0.064366
H	-0.822199	1.587473	0.113498
C	-2.901637	1.012018	0.723215
H	-2.887430	1.940824	1.278797
H	-3.797235	0.825389	0.141484
C	-2.161941	-0.110299	1.232772
C	-2.528866	-1.436783	0.591988
H	-1.809508	-2.204805	0.874858
H	-3.514470	-1.751170	0.945154
Au	-0.197900	0.061035	-2.672345
P	1.287309	0.193474	-4.443768
C	0.774530	1.358540	-5.731335
C	2.946309	0.731462	-3.958181
C	1.537446	-1.379022	-5.305275
H	0.582969	-1.733179	-5.699265
H	2.245565	-1.249947	-6.127143
H	1.925406	-2.120014	-4.603816
H	-0.193735	1.054111	-6.132972
H	1.513226	1.377678	-6.536148
H	0.679161	2.357033	-5.300627
H	2.887032	1.718943	-3.496664
H	3.598377	0.776715	-4.833572
H	3.359089	0.027945	-3.232709
C	-1.392184	-0.052045	2.488397
C	-0.276992	-0.875726	2.681548
C	-1.745572	0.812646	3.527899
C	0.457315	-0.841562	3.848591
H	0.040192	-1.543673	1.887150
C	-1.031727	0.855796	4.710793
H	-2.615453	1.452372	3.424384
C	0.095882	0.028056	4.903985
H	1.325042	-1.480958	3.947403
H	-1.355480	1.523288	5.498926
N	0.807133	0.064214	6.057718
C	0.535112	0.997031	7.149009
C	1.911261	-0.844589	6.359722
H	0.432624	2.017955	6.772426
H	-0.395230	0.730170	7.666145
C	1.748979	0.834207	8.062439
H	1.639493	-1.877863	6.129400
H	2.799808	-0.586727	5.769968
C	2.148908	-0.627499	7.853518
H	2.554060	1.493948	7.726848
H	1.517865	1.073579	9.101155
H	1.488877	-1.281406	8.430342
H	3.179668	-0.837806	8.141583

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	H2	1.089205
C1	H3	1.099185
C1	C11	1.533689
C1	C4	1.500389
C4	Au14	2.041904
C4	C5	1.379001
C5	H6	1.081012
C5	C7	1.558682
C5	C10	1.706398
C7	H8	1.082383
C7	H9	1.084130
C7	C10	1.437496
C10	C28	1.473945
C10	C11	1.518156
C11	H13	1.093152
C11	H12	1.089656
Au14	P15	2.315454
P15	C17	1.810389
P15	C16	1.810566
P15	C18	1.810388
C16	H24	1.091601
C16	H23	1.092594
C16	H22	1.091571
C17	H25	1.091618
C17	H26	1.092497
C17	H27	1.091619
C18	H21	1.091617
C18	H19	1.091642
C18	H20	1.092502
C28	C29	1.399790
C28	C30	1.397547
C29	C31	1.379262
C29	H32	1.085277
C30	H34	1.084739
C30	C33	1.382272
C31	H36	1.082378
C31	C35	1.414470
C33	H37	1.082366
C33	C35	1.412083
C35	N38	1.355834
N38	C39	1.461184
N38	C40	1.461584
C39	C43	1.527854
C39	H41	1.092980
C39	H42	1.097352
C40	H45	1.097187
C40	C46	1.528081
C40	H44	1.092960
C43	H47	1.093634
C43	H48	1.090708
C43	C46	1.529763
C46	H50	1.090723
C46	H49	1.093600

Solvation input


CPCM Dielectric	-0.06628848528202Eh
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	-1273.30331592474954	Eh
Nuclear Repulsion	2008.32516302598788	Eh
Electronic Energy	-3281.55087652642851	Eh
One Electron Energy	-5758.05930274167622	Eh
Two Electron Energy	2476.50842621524771	Eh
Potential Energy	-2451.77742176972197	Eh
Kinetic Energy	1178.47410584497243	Eh
Virial Ratio	2.08046779272404

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	25.719548984	-25.472423592	0.247125393
y	-4.182709723	4.301428601	0.118718877
z	405.955618025	-407.178808230	-1.223190206
μ [Debye]			3.186242301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1273.30331592	Eh
Dispersion correction	-0.12701904	Eh
Final Single Point Energy	-1273.43033496	Eh
CPCM Dielectric	-0.06628849	Eh
Nuclear Repulsion	2008.32516303	Eh

Report data

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