Imiprothrin_RR_CONF316_gas

Title:	Imiprothrin_RR_CONF316_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418677
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H22N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Imiprothrin_RR_CONF316_gas
O	0.081975	1.051174	0.586927
O	-0.218009	2.892762	1.807161
O	1.748722	0.932662	-2.232685
O	2.698192	-1.110568	1.730410
N	2.102282	0.207040	-0.078868
N	2.989072	-1.785817	-0.454093
C	-2.807471	1.891363	-0.352725
C	-2.730852	0.549866	0.322137
C	-2.133431	1.754691	0.999743
C	-4.126929	2.623883	-0.367395
C	-1.985131	2.133902	-1.595068
C	-3.920949	-0.097618	0.921619
C	-0.681951	1.975331	1.185264
C	-4.558622	-1.162221	0.432726
C	-5.742950	-1.749392	1.139542
C	-4.169033	-1.859689	-0.835442
C	1.482207	1.273858	0.632469
C	2.156065	0.121791	-1.449439
C	2.616098	-0.938559	0.545538
C	2.840096	-1.194813	-1.755383
C	3.777539	-2.965383	-0.214561
C	5.184989	-2.779035	-0.561806
C	6.332854	-2.614524	-0.869200
H	-2.008146	-0.129192	-0.116915
H	-2.699028	2.177261	1.823966
H	-4.742158	2.282633	-1.201923
H	-4.703058	2.470821	0.544125
H	-3.968603	3.697117	-0.485581
H	-1.724230	3.190138	-1.686729
H	-1.060200	1.562199	-1.627001
H	-2.565222	1.863994	-2.479514
H	-4.295448	0.337221	1.844033
H	-5.987187	-1.206548	2.051919
H	-6.627601	-1.742862	0.497746
H	-5.562254	-2.792873	1.409875
H	-5.008832	-1.877510	-1.534436
H	-3.330512	-1.389917	-1.345262
H	-3.905650	-2.902647	-0.642074
H	1.735850	2.222846	0.159341
H	1.849026	1.271714	1.658296
H	2.224293	-1.798902	-2.426651
H	3.801995	-1.013881	-2.246992
H	3.367606	-3.802208	-0.786666
H	3.682651	-3.225881	0.840295
H	7.355165	-2.466054	-1.122300

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	C17	1.418560
O1	C13	1.340021
O2	C13	1.201531
O3	C18	1.198714
O4	C19	1.200103
N5	C19	1.402243
N5	C18	1.374272
N5	C17	1.424287
N6	C19	1.362431
N6	C21	1.438899
N6	C20	1.436953
C7	C8	1.503637
C7	C9	1.517293
C7	C11	1.509465
C7	C10	1.509228
C8	C9	1.505877
C8	H24	1.084523
C8	C12	1.481535
C9	H25	1.085269
C9	C13	1.479829
C10	H28	1.091268
C10	H26	1.091511
C10	H27	1.089138
C11	H29	1.091836
C11	H31	1.091605
C11	H30	1.087824
C12	H32	1.086362
C12	C14	1.333800
C14	C15	1.498997
C14	C16	1.498830
C15	H35	1.092970
C15	H33	1.089387
C15	H34	1.092956
C16	H38	1.092942
C16	H36	1.092782
C16	H37	1.087989
C17	H40	1.089441
C17	H39	1.090304
C18	C20	1.514908
C20	H42	1.095292
C20	H41	1.093041
C21	H43	1.093447
C21	H44	1.090681
C21	C22	1.461581
C22	C23	1.199645
C23	H45	1.063590

Total SCF energy

	Value	Units
Total Energy	-1071.51758882	Eh
Nuclear Repulsion	1929.11314149	Eh
Electronic Energy	-3000.63073031	Eh
One Electron Energy	-5289.89278903	Eh
Two Electron Energy	2289.26205871	Eh
Potential Energy	-2138.45723314	Eh
Kinetic Energy	1066.93964432	Eh
Virial Ratio	2.00429072
Dispersion correction	-0.021090216	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.23623	32.29387	0.05764
y	-2.91706	1.43638	-1.48068
z	-6.03162	4.84712	-1.18450
μ [Debye]			4.82191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51758882	Eh
Final Single Point Energy	-1071.53867904
Nuclear Repulsion	1929.11314149	Eh
Dispersion correction	-0.021090216	Eh

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