Imiprothrin_RS_CONF38_gas

Title:	Imiprothrin_RS_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460737
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H22N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Imiprothrin_RS_CONF38_gas
O	0.926034	1.116232	-0.412857
O	2.331325	2.277291	-1.693071
O	-0.984572	2.250198	2.006536
O	-2.134923	0.341489	-1.970415
N	-1.304694	1.504521	-0.145785
N	-3.157382	0.324164	0.093814
C	3.523457	0.050848	0.893872
C	2.892758	-0.999192	0.044154
C	3.165643	0.384074	-0.544317
C	5.004907	-0.074106	1.167977
C	2.772258	0.669264	2.047908
C	1.532383	-1.534987	0.283841
C	2.127791	1.356137	-0.946275
C	0.847706	-2.225292	-0.627260
C	-0.516961	-2.770888	-0.344899
C	1.401419	-2.469113	-2.004539
C	-0.116355	2.011966	-0.747846
C	-1.605480	1.630944	1.189593
C	-2.203842	0.663119	-0.814807
C	-2.874932	0.831929	1.406547
C	-4.231978	-0.586396	-0.194467
C	-4.124952	-1.833626	0.558482
C	-4.040932	-2.843127	1.200615
H	3.586635	-1.738906	-0.350019
H	4.015654	0.450663	-1.213758
H	5.453672	0.903815	1.349775
H	5.180150	-0.691036	2.051311
H	5.538076	-0.533501	0.334686
H	3.169580	1.661656	2.267656
H	1.704576	0.777618	1.881814
H	2.907870	0.059055	2.943102
H	1.091528	-1.368251	1.260963
H	-1.250298	-2.353877	-1.039612
H	-0.548040	-3.855771	-0.475365
H	-0.849954	-2.546055	0.668078
H	2.276784	-3.123249	-1.978219
H	0.666348	-2.939593	-2.656694
H	1.714650	-1.538218	-2.481283
H	0.089208	3.010170	-0.360489
H	-0.262169	2.065075	-1.826064
H	-2.698823	0.034752	2.135220
H	-3.670786	1.474435	1.793553
H	-4.218821	-0.791017	-1.265923
H	-5.193314	-0.112286	0.026354
H	-3.969582	-3.747239	1.756450

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	1.336529
O1	C17	1.414614
O2	C13	1.203185
O3	C18	1.198498
O4	C19	1.201510
N5	C18	1.374660
N5	C19	1.401433
N5	C17	1.425527
N6	C20	1.435573
N6	C19	1.360045
N6	C21	1.437700
C7	C9	1.519032
C7	C11	1.509482
C7	C8	1.490767
C7	C10	1.511768
C8	C12	1.481603
C8	H24	1.088124
C8	C9	1.527805
C9	H25	1.084022
C9	C13	1.477705
C10	H28	1.090728
C10	H27	1.091601
C10	H26	1.091224
C11	H31	1.091842
C11	H30	1.085943
C11	H29	1.091328
C12	H32	1.084860
C12	C14	1.332445
C14	C16	1.504309
C14	C15	1.496569
C15	H33	1.092844
C15	H34	1.093142
C15	H35	1.089751
C16	H37	1.089489
C16	H38	1.091771
C16	H36	1.093092
C17	H40	1.089328
C17	H39	1.090281
C18	C20	1.515586
C20	H42	1.093605
C20	H41	1.094290
C21	H44	1.094399
C21	H43	1.090899
C21	C22	1.460811
C22	C23	1.199369
C23	H45	1.063702

Total SCF energy

	Value	Units
Total Energy	-1071.51190469	Eh
Nuclear Repulsion	2051.51263362	Eh
Electronic Energy	-3123.02453831	Eh
One Electron Energy	-5534.90917211	Eh
Two Electron Energy	2411.88463380	Eh
Potential Energy	-2138.45516620	Eh
Kinetic Energy	1066.94326152	Eh
Virial Ratio	2.00428199
Dispersion correction	-0.025742471	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.97976	-15.10446	-1.12470
y	-14.75384	13.68521	-1.06862
z	4.37101	-3.46583	0.90518
μ [Debye]			4.56552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51190469	Eh
Final Single Point Energy	-1071.53764716
Nuclear Repulsion	2051.51263362	Eh
Dispersion correction	-0.025742471	Eh

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