SP_TSE3c_B3LYPD3BJ

Title:	SP_TSE3c_B3LYPD3BJ
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/114594
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_TSE3c_B3LYPD3BJ
P	0.175602	-0.402121	-2.720462
Au	-0.033288	0.252364	-0.500138
C	-1.382798	-0.260611	-3.678411
H	-1.714521	0.781326	-3.686428
H	-1.223810	-0.601061	-4.706786
H	-2.156464	-0.873430	-3.207304
C	0.688365	-2.153230	-2.911431
H	-0.049345	-2.803002	-2.432465
H	0.766784	-2.409548	-3.972967
H	1.656968	-2.304093	-2.426834
C	1.412848	0.559171	-3.675042
H	2.396773	0.445239	-3.211630
H	1.452411	0.198693	-4.708165
H	1.139926	1.618088	-3.668440
C	-0.407909	0.826750	1.542606
C	-1.511048	0.147224	2.347378
H	-2.288924	-0.289324	1.716074
C	-0.206609	2.164504	1.681411
H	0.638176	2.670936	1.220872
H	-0.897173	2.803479	2.239173
N	0.502776	-0.400436	3.563183
C	0.606784	0.703279	4.498975
H	0.122766	0.415809	5.433206
H	1.661819	0.912586	4.683715
H	0.126657	1.610726	4.098498
C	-0.801443	-0.980644	3.190132
H	-1.377869	-1.364273	4.028497
C	-0.338357	-2.050787	2.215808
O	-0.865605	-3.040891	1.803116
O	0.894627	-1.601689	1.736505
C	1.136694	-0.404645	2.373145
H	2.102785	0.049630	2.204021
H	-1.990796	0.832972	3.055264

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	1.834606
P1	C11	1.834689
P1	C3	1.834748
P1	Au2	2.324183
Au2	C15	2.154777
C3	H4	1.093498
C3	H5	1.094869
C3	H6	1.093640
C7	H9	1.094855
C7	H10	1.093520
C7	H8	1.093539
C11	H13	1.094921
C11	H12	1.093545
C11	H14	1.093543
C15	C18	1.359917
C15	C16	1.525231
C16	H33	1.096135
C16	C26	1.576661
C16	H17	1.092799
C18	H20	1.093740
C18	H19	1.087305
N21	C31	1.348355
N21	C22	1.450762
N21	C26	1.475397
C22	H23	1.090734
C22	H24	1.091346
C22	H25	1.101982
C26	C28	1.519527
C26	H27	1.087333
C28	O29	1.195245
C28	O30	1.397022
O30	C31	1.377251
C31	H32	1.080880

Solvation input


CPCM Dielectric	-0.08000489000004Eh
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	-1073.87273224369778	Eh
Nuclear Repulsion	1353.57043670854819	Eh
Electronic Energy	-2427.36105307537127	Eh
One Electron Energy	-4194.07613643898458	Eh
Two Electron Energy	1766.71508336361330	Eh
Potential Energy	-2053.92650273574100	Eh
Kinetic Energy	980.05377049204321	Eh
Virial Ratio	2.09572838203005

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	4.243819058	-3.563150058	0.680669000
y	-54.946314983	56.604148871	1.657833888
z	78.141012203	-77.106470803	1.034541401
μ [Debye]			5.259740701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1073.87273224	Eh
Dispersion correction	-0.07431447	Eh
Final Single Point Energy	-1073.94704671	Eh
CPCM Dielectric	-0.08000489	Eh
Nuclear Repulsion	1353.57043671	Eh

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