Imiprothrin_RS_CONF155_gas

Title:	Imiprothrin_RS_CONF155_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411633
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_RS_CONF155_gas
O	0.199291	0.223886	-0.084420
O	2.092544	1.260821	0.475336
O	-2.390913	-0.038899	2.151835
O	-2.091600	1.969561	-1.929585
N	-1.906570	1.075365	0.197808
N	-3.857314	0.968507	-0.837311
C	3.511015	-0.935023	-1.219484
C	3.401160	-1.503315	0.152564
C	2.161387	-0.921039	-0.527885
C	3.623110	-1.913132	-2.366144
C	4.276926	0.342583	-1.460665
C	4.032267	-0.861382	1.331767
C	1.538006	0.304924	0.003259
C	3.575230	-0.940574	2.580922
C	4.298018	-0.284415	3.717185
C	2.310933	-1.653535	2.951206
C	-0.522555	1.341003	0.403427
C	-2.705171	0.376894	1.073132
C	-2.575251	1.399369	-0.990084
C	-4.056904	0.260958	0.396233
C	-4.834422	1.023463	-1.890619
C	-5.198990	-0.301363	-2.387472
C	-5.511700	-1.392453	-2.774633
H	3.367776	-2.589318	0.199390
H	1.445171	-1.648119	-0.892893
H	3.235555	-1.479979	-3.289731
H	4.666412	-2.184684	-2.537010
H	3.070710	-2.833974	-2.173825
H	3.908459	0.840624	-2.358972
H	4.210884	1.051720	-0.641265
H	5.330931	0.109520	-1.624853
H	4.946204	-0.304786	1.152062
H	3.662539	0.460087	4.202714
H	4.571998	-1.012228	4.485120
H	5.207461	0.216463	3.387999
H	2.507322	-2.447506	3.676465
H	1.607993	-0.965749	3.428313
H	1.805140	-2.099766	2.097258
H	-0.343350	1.486205	1.468920
H	-0.250350	2.248447	-0.135131
H	-4.311705	-0.791891	0.239377
H	-4.836114	0.708391	1.019973
H	-4.420033	1.626457	-2.699734
H	-5.733969	1.538134	-1.539418
H	-5.784480	-2.356042	-3.132801

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	C13	1.344029
O1	C17	1.416689
O2	C13	1.201711
O3	C18	1.198016
O4	C19	1.200708
N5	C17	1.424198
N5	C19	1.401142
N5	C18	1.375434
N6	C19	1.361127
N6	C21	1.437782
N6	C20	1.435999
C7	C9	1.516575
C7	C8	1.489141
C7	C10	1.511321
C7	C11	1.508995
C8	C9	1.529409
C8	H24	1.087525
C8	C12	1.483541
C9	C13	1.474348
C9	H25	1.083901
C10	H27	1.091519
C10	H26	1.091253
C10	H28	1.090909
C11	H30	1.085658
C11	H31	1.091880
C11	H29	1.091223
C12	H32	1.085069
C12	C14	1.332495
C14	C16	1.497955
C14	C15	1.498019
C15	H35	1.089187
C15	H33	1.092637
C15	H34	1.092932
C16	H38	1.088198
C16	H36	1.093142
C16	H37	1.093072
C17	H39	1.090171
C17	H40	1.089768
C18	C20	1.516185
C20	H42	1.093808
C20	H41	1.094540
C21	H43	1.090865
C21	H44	1.094264
C21	C22	1.461142
C22	C23	1.199232
C23	H45	1.063577

Total SCF energy

	Value	Units
Total Energy	-1071.51660039	Eh
Nuclear Repulsion	1932.50871961	Eh
Electronic Energy	-3004.02532000	Eh
One Electron Energy	-5297.23013329	Eh
Two Electron Energy	2293.20481329	Eh
Potential Energy	-2138.46073896	Eh
Kinetic Energy	1066.94413858	Eh
Virial Ratio	2.00428557
Dispersion correction	-0.021013805	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.06073	-27.21061	-1.14989
y	-10.03461	9.34761	-0.68700
z	4.51719	-4.82604	-0.30885
μ [Debye]			3.49403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51660039	Eh
Final Single Point Energy	-1071.53761419
Nuclear Repulsion	1932.50871961	Eh
Dispersion correction	-0.021013805	Eh

Report data

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