SP_E3c_PBE0D4

Title:	SP_E3c_PBE0D4
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/114558
Program:	Orca 6.1.x - STABLE
Author:	García-Padilla, Eduardo
Formula:	C10H18AuNO2P
Calculation type:	Single point
Method:	DFT ( pbe0 )

JOB |

Atomic coordinates [Å]

33
SP_E3c_PBE0D4
P	0.045744	-0.116108	-2.776525
Au	-0.004811	0.860485	-0.670774
C	-1.581968	-0.127966	-3.615813
H	-1.935713	0.897960	-3.747612
H	-1.488969	-0.611382	-4.593712
H	-2.302499	-0.677187	-3.003863
C	0.577933	-1.867446	-2.701140
H	-0.109455	-2.429471	-2.063394
H	0.579907	-2.297001	-3.708121
H	1.582693	-1.926139	-2.274551
C	1.199738	0.713632	-3.931722
H	2.211793	0.685695	-3.519047
H	1.184835	0.203277	-4.900120
H	0.898247	1.756290	-4.064002
C	-0.087905	0.976274	1.730614
C	-1.299762	0.192511	2.236425
H	-1.957196	-0.172070	1.443873
C	-0.053606	2.237148	1.201053
H	0.888078	2.775161	1.111405
H	-0.966649	2.814446	1.070450
N	0.639268	-0.283035	3.579693
C	0.464559	0.697964	4.651171
H	0.088983	0.176168	5.534678
H	1.442726	1.123422	4.891529
H	-0.224851	1.522259	4.412310
C	-0.566629	-0.941373	3.027620
H	-1.163609	-1.498142	3.745351
C	0.119865	-1.794399	1.962519
O	-0.165376	-2.861039	1.487372
O	1.186144	-1.039219	1.529567
C	1.113419	0.197314	2.295650
H	2.080134	0.695276	2.294267
H	-1.897236	0.805782	2.916980

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
P1	C7	1.831964
P1	C11	1.831571
P1	C3	1.831391
P1	Au2	2.321740
Au2	C18	2.324074
Au2	C15	2.405613
C3	H5	1.094818
C3	H6	1.093294
C3	H4	1.093175
C7	H9	1.094775
C7	H10	1.093145
C7	H8	1.093204
C11	H13	1.094751
C11	H12	1.093314
C11	H14	1.093403
C15	C16	1.529290
C15	C18	1.367997
C15	C31	1.539228
C16	H33	1.093724
C16	H17	1.092372
C16	C26	1.564981
C18	H20	1.088107
C18	H19	1.088239
N21	C31	1.450628
N21	C22	1.463198
N21	C26	1.480669
C22	H24	1.093434
C22	H23	1.092663
C22	H25	1.100819
C26	H27	1.086975
C26	C28	1.527536
C28	O30	1.376479
C28	O29	1.202018
O30	C31	1.456429
C31	H32	1.087431

Solvation input


CPCM Dielectric	-0.08547807033355Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM
Radii (Å):
P	2.1200
Au	2.1700
C	1.8500
H	1.2000
N	1.8900
O	2.1140

Total SCF energy

	Value	Units
Total Energy	-1073.52845906125935	Eh
Nuclear Repulsion	1365.80817126673128	Eh
Electronic Energy	-2439.24843731612827	Eh
One Electron Energy	-4218.20186714486408	Eh
Two Electron Energy	1778.95342982873581	Eh
Potential Energy	-2052.90024250564420	Eh
Kinetic Energy	979.37178344438507	Eh
Virial Ratio	2.09613986966801

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	7.247411777	-7.912749836	-0.665338059
y	-90.726100744	92.904102637	2.178001894
z	85.399277736	-86.392665077	-0.993387341
μ [Debye]			6.315324830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1073.52845906	Eh
Dispersion correction	-0.03535516	Eh
Final Single Point Energy	-1073.56381422	Eh
CPCM Dielectric	-0.08547807	Eh
Nuclear Repulsion	1365.80817127	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License