azoxystrobin_E_CONF59_gas

Title:	azoxystrobin_E_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/233500
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H17N3O5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
azoxystrobin_E_CONF59_gas
O	-1.803409	-1.657758	-0.992196
O	2.831268	-1.374488	-0.750047
O	-2.565369	1.224904	2.258413
O	-1.622372	1.014948	-2.298882
O	-0.746494	2.267009	1.493776
N	-0.783238	-1.348782	1.044408
N	1.569669	-1.168356	1.154060
N	2.430535	1.919830	-1.720654
C	-3.241055	0.087437	-0.129774
C	-3.030939	-1.226055	-0.545614
C	-2.130362	1.054553	-0.020384
C	-4.544745	0.451025	0.198629
C	-4.067933	-2.139935	-0.627753
C	-5.593402	-0.448469	0.116496
C	-5.353775	-1.749922	-0.297076
C	-0.698573	-1.513827	-0.264146
C	-1.722146	1.586449	1.292902
C	-1.397350	1.455975	-1.072391
C	0.511211	-1.558600	-0.943223
C	1.622833	-1.364865	-0.147069
C	3.881849	-0.789660	-0.102474
C	4.089236	0.577441	-0.275500
C	4.758501	-1.541056	0.654335
C	5.188895	1.191881	0.319576
C	5.851706	-0.922396	1.239898
C	6.066701	0.439721	1.077888
C	0.357167	-1.178081	1.682276
C	-2.255433	1.660091	3.569602
C	-0.845741	1.596788	-3.332325
C	3.171002	1.323480	-1.071760
H	-4.734914	1.466527	0.518843
H	-3.860350	-3.149371	-0.957163
H	-6.595931	-0.132373	0.371474
H	-6.164800	-2.462814	-0.362693
H	-0.570626	2.149046	-0.928306
H	0.572563	-1.688077	-2.013481
H	4.581594	-2.599870	0.782668
H	5.344767	2.252954	0.182818
H	6.538985	-1.509411	1.833914
H	6.921033	0.914105	1.539914
H	0.296723	-1.029808	2.754124
H	-3.034287	1.255519	4.210840
H	-1.285195	1.287931	3.901368
H	-2.250275	2.748155	3.647234
H	0.216029	1.612899	-3.079651
H	-1.176030	2.616239	-3.544767
H	-0.996572	0.988057	-4.220295

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.375730
O1	C16	1.330953
O2	C21	1.365685
O2	C20	1.350552
O3	C28	1.415862
O3	C17	1.331898
O4	C29	1.417638
O4	C18	1.322656
O5	C17	1.206403
N6	C16	1.321636
N6	C27	1.317778
N7	C27	1.322599
N7	C20	1.316958
N8	C30	1.151081
C9	C11	1.476793
C9	C10	1.393676
C9	C12	1.392714
C10	C13	1.384659
C11	C17	1.474542
C11	C18	1.343564
C12	C14	1.384022
C12	H31	1.081640
C13	C15	1.383780
C13	H32	1.081925
C14	C15	1.386450
C14	H33	1.081663
C15	H34	1.081796
C16	C19	1.388066
C18	H35	1.088384
C19	C20	1.380977
C19	H36	1.079806
C21	C22	1.393525
C21	C23	1.380534
C22	C30	1.426099
C22	C24	1.393163
C23	C25	1.385901
C23	H37	1.081135
C24	C26	1.382507
C24	H38	1.081145
C25	C26	1.388464
C25	H39	1.081570
C26	H40	1.080922
C27	H41	1.083742
C28	H44	1.090842
C28	H43	1.090841
C28	H42	1.086958
C29	H46	1.092476
C29	H45	1.091540
C29	H47	1.087104

Total SCF energy

	Value	Units
Total Energy	-1389.02596426	Eh
Nuclear Repulsion	2893.50604194	Eh
Electronic Energy	-4282.53200620	Eh
One Electron Energy	-7645.95533776	Eh
Two Electron Energy	3363.42333156	Eh
Potential Energy	-2772.48431241	Eh
Kinetic Energy	1383.45834815	Eh
Virial Ratio	2.00402442
Dispersion correction	-0.027011529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.20743	6.22673	1.01930
y	5.08843	-5.61624	-0.52781
z	3.44898	-3.12466	0.32432
μ [Debye]			3.03182

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.02596426	Eh
Nuclear Repulsion	2893.50604194	Eh
Dispersion correction	-0.027011529	Eh

Report data

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