Famoxadon_0b

Title:	Famoxadon_0b
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285349
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C22H19N2O4
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

47
Famoxadon_0b
C	1.456309	2.908736	-0.351022
C	0.718806	1.621632	-0.314214
C	1.538453	0.444056	-0.780519
O	1.575737	0.213454	-1.953240
N	2.243949	-0.280256	0.178342
C	2.177005	0.112723	1.514113
O	2.852998	-0.696973	2.302132
O	1.541437	1.076928	1.866453
N	3.042465	-1.313219	-0.256830
C	4.442038	-1.092961	-0.283449
C	5.287331	-2.176633	-0.084417
C	6.658132	-2.001383	-0.156836
C	7.195121	-0.748594	-0.415351
C	6.345818	0.327446	-0.611828
C	4.970185	0.160960	-0.553557
C	-0.652451	1.481171	-0.193379
C	-1.263692	0.201881	-0.339253
C	-2.609930	0.033753	-0.229655
C	-3.418315	1.158339	0.039608
C	-2.844241	2.440584	0.194296
C	-1.500943	2.594669	0.081488
O	-4.724678	1.103620	0.162794
C	-5.404974	-0.120660	0.026721
C	-5.869173	-0.483038	-1.221443
C	-6.581186	-1.667737	-1.338567
C	-6.817223	-2.454714	-0.220773
C	-6.347124	-2.059892	1.023261
C	-5.633447	-0.878050	1.157611
H	2.481220	2.783926	-0.008756
H	0.980796	3.689820	0.232838
H	1.495025	3.224376	-1.399134
H	2.763533	-2.194342	0.142625
H	4.874251	-3.156410	0.125710
H	7.310687	-2.850627	-0.002080
H	8.266919	-0.614400	-0.466676
H	6.752623	1.307484	-0.824569
H	4.320836	1.005796	-0.744541
H	-0.649794	-0.661243	-0.563936
H	-3.061886	-0.939443	-0.352594
H	-3.500275	3.274009	0.402704
H	-1.075267	3.579825	0.206689
H	-5.685152	0.152749	-2.077446
H	-6.957327	-1.970639	-2.306568
H	-7.377326	-3.374990	-0.318152
H	-6.541699	-2.668142	1.896484
H	-5.270279	-0.543088	2.120301
H	2.793008	-0.367521	3.206071

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C2	1.483881
C1	H31	1.095293
C1	H29	1.087734
C1	H30	1.084941
C2	C3	1.508624
C2	C16	1.383718
C3	N5	1.393473
C3	O4	1.195760
N5	C6	1.393986
N5	N9	1.376232
C6	O7	1.316643
C6	O8	1.207386
O7	H47	0.963973
N9	C10	1.417049
N9	H32	1.006849
C10	C11	1.388697
C10	C15	1.387161
C11	C12	1.383854
C11	H33	1.083859
C12	C13	1.387324
C12	H34	1.082124
C13	C14	1.384840
C13	H35	1.081385
C14	C15	1.386896
C14	H36	1.082231
C15	H37	1.082533
C16	C21	1.426663
C16	C17	1.425299
C17	C18	1.361116
C17	H38	1.082745
C18	C19	1.410915
C18	H39	1.080041
C19	C20	1.413379
C19	O22	1.313299
C20	C21	1.356804
C20	H40	1.080931
C21	H41	1.080466
O22	C23	1.407189
C23	C28	1.380127
C23	C24	1.380113
C24	C25	1.387153
C24	H42	1.082049
C25	C26	1.387267
C25	H43	1.081784
C26	C27	1.387263
C26	H44	1.081714
C27	C28	1.387132
C27	H45	1.081825
C28	H46	1.082064

Total SCF energy

	Value	Units
Total Energy	-1260.01537933	Eh
Nuclear Repulsion	2401.87591988	Eh
Electronic Energy	-3661.89129921	Eh
One Electron Energy	-6463.11558646	Eh
Two Electron Energy	2801.22428725	Eh
Potential Energy	-2513.79570312	Eh
Kinetic Energy	1253.78032380	Eh
Virial Ratio	2.00497300
Dispersion correction	-0.023296526	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.94516	-3.06360	-1.11844
y	-0.38815	0.95963	0.57148
z	-0.62688	1.78888	1.16201
μ [Debye]			4.34919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1260.01537933	Eh
Nuclear Repulsion	2401.87591988	Eh
Zero point vibrational energy	0.37336064	Eh
Dispersion correction	-0.023296526	Eh

Report data

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