azoxystrobin_E_CONF96_gas

Title:	azoxystrobin_E_CONF96_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/233489
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H17N3O5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
azoxystrobin_E_CONF96_gas
O	-1.864597	0.344407	1.894688
O	2.777294	0.142241	1.657140
O	-0.770447	-0.393810	-2.689299
O	-1.743376	2.465956	-0.078574
O	-2.531867	-1.662949	-2.170179
N	-0.847131	-1.475130	0.931807
N	1.508415	-1.548541	0.770764
N	2.145466	1.862412	-1.295852
C	-3.290405	0.074590	-0.040884
C	-3.085131	0.033161	1.336704
C	-2.193169	0.363125	-0.985618
C	-4.577663	-0.190991	-0.500934
C	-4.113118	-0.239772	2.221762
C	-5.617694	-0.464489	0.370921
C	-5.386374	-0.485705	1.737400
C	-0.760196	-0.306346	1.541635
C	-1.877067	-0.671830	-1.985862
C	-1.489198	1.508223	-0.958584
C	0.453134	0.297094	1.846323
C	1.562806	-0.398859	1.411282
C	3.829368	-0.254925	0.885070
C	3.958190	0.262543	-0.403710
C	4.794258	-1.098660	1.397414
C	5.066114	-0.073479	-1.177954
C	5.896613	-1.423250	0.621703
C	6.033300	-0.917425	-0.663718
C	0.291668	-2.030806	0.572558
C	-0.414223	-1.318041	-3.702506
C	-0.964325	3.642853	-0.190903
C	2.956160	1.146018	-0.902281
H	-4.763654	-0.176234	-1.565621
H	-3.908143	-0.255993	3.284014
H	-6.607806	-0.660209	-0.017887
H	-6.191489	-0.699873	2.427482
H	-0.669913	1.681478	-1.650788
H	0.518543	1.253485	2.343304
H	4.679969	-1.494741	2.396908
H	5.160605	0.332608	-2.175524
H	6.652665	-2.083713	1.024040
H	6.894899	-1.177459	-1.262456
H	0.224819	-2.985840	0.064570
H	-0.222672	-2.311892	-3.296392
H	-1.188188	-1.402276	-4.466527
H	0.496816	-0.931520	-4.152275
H	-1.146182	4.229102	0.706399
H	-1.261773	4.232353	-1.061639
H	0.101043	3.415133	-0.264271

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	1.377651
O1	C16	1.329597
O2	C21	1.364072
O2	C20	1.352116
O3	C28	1.416929
O3	C17	1.340420
O4	C29	1.415848
O4	C18	1.325246
O5	C17	1.202103
N6	C16	1.321175
N6	C27	1.317080
N7	C27	1.323759
N7	C20	1.317190
N8	C30	1.151236
C9	C11	1.476381
C9	C10	1.393414
C9	C12	1.392556
C10	C13	1.383683
C11	C17	1.473615
C11	C18	1.344454
C12	C14	1.384412
C12	H31	1.080911
C13	C15	1.384294
C13	H32	1.081969
C14	C15	1.386082
C14	H33	1.081573
C15	H34	1.081800
C16	C19	1.388936
C18	H35	1.086458
C19	C20	1.380211
C19	H36	1.079793
C21	C22	1.394748
C21	C23	1.380361
C22	C30	1.425891
C22	C24	1.392789
C23	C25	1.386461
C23	H37	1.081171
C24	C26	1.382799
C24	H38	1.081194
C25	C26	1.388110
C25	H39	1.081527
C26	H40	1.080952
C27	H41	1.083795
C28	H43	1.090800
C28	H42	1.090578
C28	H44	1.087052
C29	H46	1.092779
C29	H47	1.091901
C29	H45	1.087157

Total SCF energy

	Value	Units
Total Energy	-1389.02598325	Eh
Nuclear Repulsion	2902.32376383	Eh
Electronic Energy	-4291.34974708	Eh
One Electron Energy	-7663.52367275	Eh
Two Electron Energy	3372.17392567	Eh
Potential Energy	-2772.47796200	Eh
Kinetic Energy	1383.45197875	Eh
Virial Ratio	2.00402906
Dispersion correction	-0.027103956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.59721	2.74904	2.15183
y	2.16621	-1.79584	0.37038
z	-7.40877	7.51932	0.11055
μ [Debye]			5.55705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.02598325	Eh
Nuclear Repulsion	2902.32376383	Eh
Dispersion correction	-0.027103956	Eh

Report data

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