SP_E3c_M06D4

Title:	SP_E3c_M06D4
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/114557
Program:	Orca 6.1.x - STABLE
Author:	García-Padilla, Eduardo
Formula:	C10H18AuNO2P
Calculation type:	Single point
Method:	DFT ( m06 )

JOB |

Atomic coordinates [Å]

33
SP_E3c_M06D4
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	-0.08414414479525Eh
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	-1073.94704614963894	Eh
Nuclear Repulsion	1365.80817126673128	Eh
Electronic Energy	-2439.66835871897956	Eh
One Electron Energy	-4218.37491926069561	Eh
Two Electron Energy	1778.70656054171604	Eh
Potential Energy	-2053.69366880839789	Eh
Kinetic Energy	979.74662265875895	Eh
Virial Ratio	2.09614773994857

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	7.247411777	-7.902629061	-0.655217284
y	-90.726100744	92.870500738	2.144399994
z	85.399277736	-86.362621376	-0.963343640
μ [Debye]			6.203128736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1073.94704615	Eh
Dispersion correction	-0.00791798	Eh
Final Single Point Energy	-1073.95496413	Eh
CPCM Dielectric	-0.08414414	Eh
Nuclear Repulsion	1365.80817127	Eh

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