Famoxadon_0d

Title:	Famoxadon_0d
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285347
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_0d
C	0.671841	-3.496424	0.802671
C	0.965932	-2.161401	0.128850
C	2.002225	-1.398015	0.903787
O	1.867304	-0.866956	2.062790
N	3.112801	-1.335730	0.235142
C	2.943926	-1.996027	-1.061560
O	3.775832	-2.075789	-1.883052
O	1.688111	-2.432831	-1.097247
N	4.277912	-0.669472	0.571143
C	4.186625	0.760013	0.452680
C	4.337166	1.562086	1.572197
C	4.287188	2.941064	1.431818
C	4.059380	3.506955	0.187548
C	3.905087	2.693447	-0.926433
C	3.985000	1.316162	-0.802868
C	-0.218943	-1.256307	-0.119522
C	-1.505411	-1.600551	0.274185
C	-2.572472	-0.747647	0.046799
C	-2.354795	0.473207	-0.584913
C	-1.062406	0.831737	-0.981104
C	-0.012932	-0.023258	-0.748852
O	-3.319339	1.367014	-0.851297
C	-4.640671	1.062707	-0.528936
C	-5.419586	0.386463	-1.449519
C	-6.746703	0.129406	-1.140124
C	-7.276136	0.549812	0.071416
C	-6.479774	1.234542	0.977426
C	-5.150494	1.496783	0.680119
H	1.592372	-4.063692	0.933271
H	0.003050	-4.069605	0.164535
H	0.199542	-3.361723	1.774794
H	4.613352	-0.992583	1.467022
H	4.498051	1.117264	2.547397
H	4.418286	3.571714	2.301049
H	4.014174	4.582594	0.082525
H	3.751233	3.133287	-1.902924
H	3.930595	0.679405	-1.677473
H	-1.705138	-2.549002	0.754506
H	-3.568826	-1.034123	0.351421
H	-0.913201	1.782463	-1.473950
H	0.976966	0.273605	-1.080425
H	-4.990904	0.078021	-2.394164
H	-7.369986	-0.394269	-1.852926
H	-8.313537	0.351497	0.305592
H	-6.894678	1.573828	1.917442
H	-4.515222	2.040577	1.366993
H	0.949285	-0.902162	2.368691

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	1.524077
C1	H31	1.089144
C1	H29	1.089140
C1	H30	1.087674
C2	C16	1.511560
C2	C3	1.502394
C2	O8	1.448631
C3	N5	1.297823
C3	O4	1.281997
O4	H47	0.968284
N5	C6	1.464905
N5	N9	1.383575
C6	O8	1.330091
C6	O7	1.171870
N9	C10	1.437287
N9	H32	1.009713
C10	C15	1.387932
C10	C11	1.385389
C11	C12	1.387006
C11	H33	1.083866
C12	C13	1.385762
C12	H34	1.081882
C13	C14	1.388004
C13	H35	1.081699
C14	C15	1.385124
C14	H36	1.081973
C15	H37	1.083214
C16	C21	1.399609
C16	C17	1.388708
C17	C18	1.384835
C17	H38	1.081739
C18	C19	1.391736
C18	H39	1.080548
C19	C20	1.398492
C19	O22	1.341714
C20	C21	1.373446
C20	H40	1.081221
C21	H41	1.085342
O22	C23	1.393714
C23	C24	1.382566
C23	C28	1.382084
C24	C25	1.386738
C24	H42	1.082247
C25	C26	1.387397
C25	H43	1.082037
C26	C27	1.387048
C26	H44	1.081836
C27	C28	1.387136
C27	H45	1.082077
C28	H46	1.082164

Total SCF energy

	Value	Units
Total Energy	-1260.01401585	Eh
Nuclear Repulsion	2456.01363094	Eh
Electronic Energy	-3716.02764679	Eh
One Electron Energy	-6569.83082416	Eh
Two Electron Energy	2853.80317737	Eh
Potential Energy	-2513.76285199	Eh
Kinetic Energy	1253.74883613	Eh
Virial Ratio	2.00499716
Dispersion correction	-0.024459727	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-9.26896	9.95478	0.68583
y	2.35626	-3.53085	-1.17458
z	6.55444	-4.01218	2.54226
μ [Debye]			7.32861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1260.01401585	Eh
Nuclear Repulsion	2456.01363094	Eh
Zero point vibrational energy	0.37545901	Eh
Dispersion correction	-0.024459727	Eh

Report data

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