Famoxadon_0c

Title:	Famoxadon_0c
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285348
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C22H19N2O4
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

47
Famoxadon_0c
C	-0.922077	0.164801	2.672777
C	-0.807927	0.490490	1.192401
C	-1.526543	-0.506937	0.332047
O	-1.261374	-1.752322	0.253130
N	-2.472373	0.086561	-0.336641
C	-2.521880	1.498174	0.003519
O	-3.259525	2.274395	-0.480237
O	-1.581767	1.683679	0.923039
N	-3.302498	-0.607332	-1.205387
C	-4.678053	-0.670216	-0.760957
C	-5.667798	-0.043969	-1.497372
C	-6.987113	-0.151422	-1.085408
C	-7.303463	-0.857112	0.064704
C	-6.300990	-1.471573	0.801373
C	-4.983284	-1.391192	0.382879
C	0.612288	0.652640	0.669687
C	1.552321	-0.344211	0.907762
C	2.845511	-0.229406	0.433020
C	3.212266	0.901417	-0.293669
C	2.273371	1.901462	-0.539075
C	0.984611	1.775852	-0.065661
O	4.443141	1.107075	-0.796948
C	5.450192	0.183006	-0.536974
C	6.196001	0.304205	0.621619
C	7.230848	-0.590491	0.848208
C	7.510390	-1.585134	-0.078001
C	6.756517	-1.685021	-1.237996
C	5.717546	-0.796849	-1.474825
H	-1.965317	0.060144	2.970607
H	-0.468770	0.978625	3.234318
H	-0.390783	-0.756368	2.901587
H	-3.224407	-0.190452	-2.125302
H	-5.414450	0.534389	-2.377647
H	-7.766161	0.332165	-1.659085
H	-8.333023	-0.930586	0.387939
H	-6.546704	-2.029726	1.694811
H	-4.206810	-1.900641	0.942716
H	1.290922	-1.233222	1.468391
H	3.566110	-1.010329	0.629483
H	2.577575	2.776618	-1.096602
H	0.280132	2.574853	-0.250052
H	5.970871	1.095271	1.325082
H	7.825784	-0.503309	1.747874
H	8.322994	-2.276798	0.100119
H	6.981077	-2.452420	-1.967156
H	5.125092	-0.849204	-2.378856
H	-1.849220	-2.167477	-0.408529

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	1.520071
C1	H29	1.089957
C1	H31	1.087741
C1	H30	1.087716
C2	C16	1.522016
C2	C3	1.500493
C2	O8	1.447441
C3	N5	1.301529
C3	O4	1.275745
O4	H47	0.977604
N5	C6	1.452863
N5	N9	1.387557
C6	O8	1.328059
C6	O7	1.175014
N9	C10	1.446936
N9	H32	1.012981
C10	C15	1.386122
C10	C11	1.383506
C11	C12	1.386309
C11	H33	1.083313
C12	C13	1.385941
C12	H34	1.081609
C13	C14	1.387514
C13	H35	1.081607
C14	C15	1.384900
C14	H36	1.081731
C15	H37	1.084374
C16	C21	1.393186
C16	C17	1.390703
C17	C18	1.382353
C17	H38	1.083040
C18	C19	1.393322
C18	H39	1.080602
C19	C20	1.393498
C19	O22	1.345600
C20	C21	1.378695
C20	H40	1.081330
C21	H41	1.081061
O22	C23	1.391273
C23	C24	1.383206
C23	C28	1.382447
C24	C25	1.386626
C24	H42	1.082280
C25	C26	1.387560
C25	H43	1.082104
C26	C27	1.387044
C26	H44	1.081874
C27	C28	1.387227
C27	H45	1.082129
C28	H46	1.082134

Total SCF energy

	Value	Units
Total Energy	-1260.02385037	Eh
Nuclear Repulsion	2420.29907883	Eh
Electronic Energy	-3680.32292919	Eh
One Electron Energy	-6498.62165038	Eh
Two Electron Energy	2818.29872119	Eh
Potential Energy	-2513.77349218	Eh
Kinetic Energy	1253.74964181	Eh
Virial Ratio	2.00500436
Dispersion correction	-0.023332037	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.69666	-4.15866	-2.46199
y	-7.80425	6.11826	-1.68599
z	4.89294	-4.55424	0.33870
μ [Debye]			7.63330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1260.02385037	Eh
Final Single Point Energy	-1260.05115465
Nuclear Repulsion	2420.29907883	Eh
Zero point vibrational energy	0.37575013	Eh
Dispersion correction	-0.023332037	Eh


Total enthalpy	-1259.65225657	Eh
Final Gibbs free energy	-1259.72484837	Eh

Report data

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