SP_B11biso-goldful_PBE0D4

Title:	SP_B11biso-goldful_PBE0D4
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/114543
Program:	Orca 6.1.x - STABLE
Author:	García-Padilla, Eduardo
Formula:	C15H22AuNP
Calculation type:	Single point
Method:	DFT ( pbe0 )

JOB |

Atomic coordinates [Å]

40
SP_B11biso-goldful_PBE0D4
C	-1.173581	-1.158670	-1.623440
C	-0.843834	-1.471660	-0.275931
C	-2.411829	-0.603886	-1.982969
H	-2.634850	-0.345411	-3.009793
C	0.291967	-2.397134	0.045922
C	1.432862	-2.479341	-0.781953
C	0.253131	-3.218452	1.186640
C	2.478121	-3.348227	-0.484829
H	1.514910	-1.841944	-1.657704
C	1.305957	-4.088780	1.484648
H	-0.601494	-3.200441	1.853911
C	2.422725	-4.160737	0.653582
H	3.342618	-3.387467	-1.141804
H	1.243209	-4.714152	2.370905
H	3.240464	-4.836335	0.886536
N	-3.009843	-0.454053	0.318182
C	-3.925870	-0.061056	1.384982
H	-3.354084	0.346075	2.223364
H	-4.616066	0.700876	1.019186
H	-4.496574	-0.930899	1.733573
C	-2.056349	-1.531458	0.647718
H	-2.577094	-2.503532	0.556238
C	-3.269369	-0.198623	-0.968358
H	-4.143553	0.411639	-1.173868
H	-0.444004	-1.344232	-2.405831
P	1.176795	2.561207	0.495512
Au	0.125244	0.547769	0.020143
C	0.333878	3.520270	1.812016
H	0.315712	2.933524	2.734583
H	0.863064	4.462224	1.989666
H	-0.694903	3.731365	1.507053
C	1.267001	3.696405	-0.942634
H	0.255880	3.912577	-1.298320
H	1.760184	4.630666	-0.655515
H	1.830621	3.219044	-1.748935
C	2.907175	2.370738	1.072194
H	3.495681	1.870949	0.297865
H	3.343987	3.351596	1.286916
H	2.923051	1.757888	1.977674
H	-1.770890	-1.403628	1.692625

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	H25	1.085749
C1	C2	1.422138
C1	C3	1.403675
C2	C5	1.500045
C2	C21	1.525417
C2	Au27	2.259395
C3	H4	1.082088
C3	C23	1.388902
C5	C6	1.412011
C5	C7	1.406168
C6	C8	1.391335
C6	H9	1.086253
C7	H11	1.084416
C7	C10	1.398114
C8	C12	1.399722
C8	H13	1.086513
C10	C12	1.393922
C10	H14	1.086498
C12	H15	1.086001
N16	C17	1.460005
N16	C23	1.337080
N16	C21	1.475990
C17	H18	1.093425
C17	H19	1.091200
C17	H20	1.097199
C21	H40	1.090714
C21	H22	1.106559
C23	H24	1.085749
P26	C36	1.833864
P26	C32	1.834414
P26	C28	1.833983
P26	Au27	2.320704
C28	H30	1.094931
C28	H29	1.093495
C28	H31	1.093597
C32	H34	1.094765
C32	H35	1.093463
C32	H33	1.093439
C36	H37	1.093487
C36	H38	1.094985
C36	H39	1.093495

Solvation input


CPCM Dielectric	-0.07442657762950Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM
Radii (Å):
C	1.8500
H	1.2000
N	1.8900
P	2.1200
Au	2.1700

Total SCF energy

	Value	Units
Total Energy	-1115.95746220516435	Eh
Nuclear Repulsion	1634.14513758678868	Eh
Electronic Energy	-2750.02083343249933	Eh
One Electron Energy	-4804.61949958485275	Eh
Two Electron Energy	2054.59866615235342	Eh
Potential Energy	-2137.27497913373418	Eh
Kinetic Energy	1021.31751692856983	Eh
Virial Ratio	2.09266456680505

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-19.264244111	17.970757161	-1.293486950
y	-76.313979676	78.823504159	2.509524483
z	18.982334982	-18.398608810	0.583726172
μ [Debye]			7.327945825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.95746221	Eh
Dispersion correction	-0.045994	Eh
Final Single Point Energy	-1116.00345621	Eh
CPCM Dielectric	-0.07442658	Eh
Nuclear Repulsion	1634.14513759	Eh

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