SP_F2biso_b_PBE0D4

Title:	SP_F2biso_b_PBE0D4
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/114572
Program:	Orca 6.1.x - STABLE
Author:	García-Padilla, Eduardo
Formula:	C9H17AuN2O2P
Calculation type:	Single point
Method:	DFT ( pbe0 )

JOB |

Atomic coordinates [Å]

32
SP_F2biso_b_PBE0D4
P	0.495072	0.239153	-2.472147
Au	-0.668437	-0.185733	-0.462017
C	-0.096160	-0.721351	-3.922589
H	-1.143529	-0.475615	-4.120236
H	0.505154	-0.488112	-4.807378
H	-0.022919	-1.790808	-3.704991
C	2.283970	-0.164986	-2.353331
H	2.401403	-1.223128	-2.103104
H	2.789602	0.045364	-3.301542
H	2.737901	0.431718	-1.556821
C	0.461019	1.987300	-3.036797
H	0.890290	2.628313	-2.261303
H	1.035898	2.101571	-3.961726
H	-0.574068	2.294579	-3.212232
C	-1.624928	-0.591822	1.329794
C	-0.897707	-1.412282	2.379216
H	-0.688990	-2.427251	2.017574
C	-2.871882	-0.177956	1.619062
H	-3.468058	0.395378	0.913191
H	-3.360051	-0.413674	2.569470
N	0.510010	0.610498	2.951246
C	-0.378341	1.316750	3.877884
H	-0.281295	0.850227	4.859836
H	-0.080512	2.363923	3.902011
H	-1.396021	1.202365	3.495137
C	0.502948	-0.843193	2.730255
H	0.896656	-1.322309	3.635211
C	1.537956	-0.943896	1.636834
O	2.019054	-1.840806	1.035280
O	2.003379	0.429293	1.442511
H	-1.461732	-1.509965	3.316017
N	1.317913	1.252587	2.232420

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	C11	1.837391
P1	C7	1.837825
P1	Au2	2.361123
P1	C3	1.837364
Au2	C15	2.071321
C3	H6	1.093824
C3	H4	1.093815
C3	H5	1.094911
C7	H9	1.094995
C7	H8	1.093649
C7	H10	1.093863
C11	H12	1.093875
C11	H13	1.095006
C11	H14	1.093893
C15	C16	1.517660
C15	C18	1.345309
C16	H17	1.097502
C16	H31	1.097844
C16	C26	1.552071
C18	H19	1.087378
C18	H20	1.094142
N21	N32	1.257655
N21	C26	1.470410
N21	C22	1.465134
C22	H25	1.093276
C22	H23	1.091463
C22	H24	1.088970
C26	H27	1.097043
C26	C28	1.508957
C28	O29	1.182273
C28	O30	1.462883
O30	N32	1.331027

Solvation input


CPCM Dielectric	-0.08661309362393Eh
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	-1089.45361513598550	Eh
Nuclear Repulsion	1368.60140920088088	Eh
Electronic Energy	-2457.96819985407274	Eh
One Electron Energy	-4245.46227029223701	Eh
Two Electron Energy	1787.49407043816450	Eh
Potential Energy	-2084.67224906306365	Eh
Kinetic Energy	995.21863392707792	Eh
Virial Ratio	2.09468771785056

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	85.507949512	-84.324944057	1.183005455
y	16.549921290	-15.433288715	1.116632575
z	64.758420244	-61.609340311	3.149079933
μ [Debye]			9.009257574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1089.45361514	Eh
Dispersion correction	-0.03515013	Eh
Final Single Point Energy	-1089.48876527	Eh
CPCM Dielectric	-0.08661309	Eh
Nuclear Repulsion	1368.6014092	Eh

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