D19

Title:	D19
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396204
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H18AuN3O2P
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
D19
Au	-0.387815	-3.463217	-0.041575
C	-1.067811	-1.537428	-0.263712
C	-0.345755	-0.458067	-0.595347
C	0.243242	1.844136	-0.440464
C	-0.882311	0.958238	-0.729742
H	-1.056416	1.181160	-1.813998
C	1.141351	-0.344034	-0.864612
H	1.343336	-0.411480	-1.947619
H	1.732105	-1.121852	-0.363762
C	1.486714	1.064470	-0.373117
P	0.386954	-5.661170	0.206653
C	-0.696721	-6.734334	1.202696
C	0.595904	-6.552136	-1.368520
H	-2.139385	-1.328030	-0.109512
C	2.014966	-5.780684	1.016460
H	1.959121	-5.338394	2.021965
H	2.331874	-6.831397	1.099042
H	2.760453	-5.222735	0.431039
H	-0.814450	-6.305796	2.208768
H	-0.270778	-7.745675	1.286406
H	-1.688371	-6.796277	0.731041
H	-0.371029	-6.612395	-1.889176
H	0.977611	-7.569471	-1.193420
H	1.302769	-6.004759	-2.009101
H	-1.827103	1.203611	-0.223095
H	1.686633	1.054442	0.724396
H	2.357773	1.559368	-0.826405
C	0.154094	3.274749	-0.239200
C	-1.076177	3.936161	-0.389443
C	1.299856	4.009205	0.109041
C	-1.161499	5.317139	-0.213804
H	-1.981363	3.389063	-0.656661
C	1.220533	5.384356	0.324978
H	2.267664	3.520337	0.228928
C	-0.010435	6.025114	0.148897
N	-0.096144	7.484202	0.347806
O	-0.696763	8.110068	-0.489600
O	0.441275	7.930522	1.330351
C	-2.439633	5.959404	-0.388251
N	-3.488669	6.418340	-0.535884
C	2.417031	6.097415	0.694843
N	3.407975	6.614751	0.983634

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Au1	C2	2.054362
Au1	P11	2.343690
C2	H14	1.102677
C2	C3	1.340286
C3	C5	1.520485
C3	C7	1.515583
C4	C10	1.469230
C4	C28	1.447449
C4	C5	1.461289
C5	H6	1.120544
C5	H25	1.099787
C7	C10	1.531250
C7	H8	1.103744
C7	H9	1.097653
C10	H27	1.099608
C10	H26	1.115618
P11	C15	1.822222
P11	C13	1.821716
P11	C12	1.821575
C12	H20	1.100566
C12	H19	1.099857
C12	H21	1.099848
C13	H24	1.099829
C13	H23	1.100605
C13	H22	1.099851
C15	H17	1.100567
C15	H16	1.099900
C15	H18	1.099898
C28	C29	1.404851
C28	C30	1.404802
C29	H32	1.090909
C29	C31	1.394715
C30	C33	1.394260
C30	H34	1.090879
C31	C35	1.399189
C31	C39	1.441028
C33	C41	1.441132
C33	C35	1.398877
C35	N36	1.475076
N36	O37	1.205695
N36	O38	1.205577
C39	N40	1.154510
C41	N42	1.154559

Solvation input


CPCM Dielectric	-0.12577858972463Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1449.06774147580109	Eh
Nuclear Repulsion	2089.07069664078290	Eh
Electronic Energy	-3538.00954249582037	Eh
One Electron Energy	-6156.25415172465273	Eh
Two Electron Energy	2618.24460922883236	Eh
Potential Energy	-2796.78523451751425	Eh
Kinetic Energy	1347.71749304171317	Eh
Virial Ratio	2.07520140456539
Dispersion correction	-0.019559271	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1449.06774148	Eh
Final Single Point Energy	-1449.10959805
CPCM Dielectric	-0.12577859	Eh
Nuclear Repulsion	2089.07069664	Eh
Zero point vibrational energy	0.3185422	Eh
Dispersion correction	-0.019559271	Eh


Total enthalpy	-1448.76381663	Eh
Final Gibbs free energy	-1448.8461514	Eh

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