SP_E3-flat_B3LYPD3BJ

Title:	SP_E3-flat_B3LYPD3BJ
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/114564
Program:	Orca 6.1.x - STABLE
Author:	García-Padilla, Eduardo
Formula:	C10H18AuNO2P
Calculation type:	Single point
Method:	DFT ( b3lyp )

JOB |

Atomic coordinates [Å]

33
SP_E3-flat_B3LYPD3BJ
P	0.074547	0.011270	-3.355168
Au	-0.112887	-0.051632	-0.994448
C	-0.003035	1.706427	-4.051181
H	0.812547	2.307792	-3.640113
H	0.085204	1.670059	-5.141750
H	-0.955508	2.169092	-3.778076
C	-1.257274	-0.920113	-4.207178
H	-2.229182	-0.498713	-3.935728
H	-1.123071	-0.857384	-5.291818
H	-1.226565	-1.968189	-3.896681
C	1.640695	-0.700438	-3.991516
H	1.722836	-1.743926	-3.675101
H	1.659971	-0.648310	-5.084833
H	2.487871	-0.140234	-3.586252
C	-0.255027	-0.085373	1.025066
C	0.410502	-1.138304	1.826769
H	1.425862	-1.313792	1.446553
C	-1.057205	0.926265	1.756338
H	-0.812192	1.925523	1.368913
H	-2.100412	0.765339	1.433788
N	-1.006954	-0.522548	3.707883
C	-1.318041	-0.694122	5.135926
H	-0.613043	-0.173088	5.801959
H	-2.325459	-0.314618	5.324378
H	-1.300232	-1.761125	5.370849
C	0.354959	-0.943335	3.354534
H	0.676685	-1.839654	3.883878
C	1.212611	0.286540	3.715973
O	2.390764	0.362965	3.953324
O	0.379927	1.363065	3.666042
H	-0.138570	-2.059131	1.553092
C	-0.953804	0.859980	3.282317
H	-1.691223	1.488919	3.779053

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	Au2	2.368984
P1	C3	1.834124
P1	C11	1.834199
P1	C7	1.834978
Au2	C15	2.024791
C3	H5	1.094737
C3	H4	1.093522
C3	H6	1.093549
C7	H10	1.093533
C7	H8	1.093558
C7	H9	1.094710
C11	H12	1.093496
C11	H13	1.094729
C11	H14	1.093515
C15	C18	1.483799
C15	C16	1.481324
C16	H31	1.106482
C16	H17	1.098324
C16	C26	1.541157
C18	H20	1.103728
C18	C32	1.530914
C18	H19	1.099384
N21	C22	1.471570
N21	C32	1.447520
N21	C26	1.468579
C22	H23	1.100953
C22	H25	1.092704
C22	H24	1.092899
C26	H27	1.089541
C26	C28	1.542335
C28	O29	1.204251
C28	O30	1.361896
O30	C32	1.476204
C32	H33	1.089081

Solvation input


CPCM Dielectric	-0.08857294685334Eh
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	-1073.89721347037653	Eh
Nuclear Repulsion	1289.95019923518043	Eh
Electronic Energy	-2363.75564912203117	Eh
One Electron Energy	-4066.62457250791067	Eh
Two Electron Energy	1702.86892338587927	Eh
Potential Energy	-2053.90522103386184	Eh
Kinetic Energy	980.00800756348542	Eh
Virial Ratio	2.09580452933269

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	8.322352763	-10.255106918	-1.932754154
y	4.634534003	-5.424778026	-0.790244023
z	131.808712722	-134.077516579	-2.268803856
μ [Debye]			7.837437499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1073.89721347	Eh
Dispersion correction	-0.06960423	Eh
Final Single Point Energy	-1073.9668177	Eh
CPCM Dielectric	-0.08857295	Eh
Nuclear Repulsion	1289.95019924	Eh

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