Imiprothrin_RS_CONF21_octanol

Title:	Imiprothrin_RS_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418413
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_CONF21_octanol
O	1.111239	1.331936	-0.013213
O	1.609395	1.642777	-2.172697
O	-1.370036	1.710566	2.451666
O	-1.586710	0.789262	-2.004812
N	-1.210662	1.487985	0.169156
N	-3.024222	0.308793	-0.268737
C	3.827782	0.002767	0.283847
C	2.855820	-1.084182	-0.016410
C	2.929627	0.139082	-0.935863
C	5.279044	-0.262126	-0.046614
C	3.668787	0.885931	1.497276
C	1.681025	-1.381248	0.838821
C	1.834533	1.105382	-1.114600
C	0.607366	-2.068700	0.442008
C	-0.522365	-2.356707	1.381554
C	0.416286	-2.565364	-0.957701
C	0.000274	2.209142	-0.065570
C	-1.793051	1.308869	1.397292
C	-1.926325	0.837435	-0.844762
C	-3.060537	0.532400	1.152533
C	-4.010893	-0.470627	-0.971074
C	-3.984316	-1.877611	-0.578073
C	-3.966529	-3.026785	-0.230054
H	3.286313	-1.959195	-0.496498
H	3.429519	-0.038685	-1.881026
H	5.775880	-0.762968	0.787022
H	5.389613	-0.897232	-0.926526
H	5.814195	0.669779	-0.240383
H	2.643529	1.015051	1.831304
H	4.228758	0.456318	2.330641
H	4.082579	1.877943	1.305713
H	1.717386	-1.034610	1.867229
H	-0.366517	-1.910770	2.364258
H	-1.466104	-1.979171	0.981198
H	-0.660857	-3.433183	1.516832
H	0.157754	-3.627448	-0.965787
H	-0.417038	-2.042989	-1.437311
H	1.293112	-2.429095	-1.588666
H	0.125879	2.942070	0.728255
H	-0.063455	2.727774	-1.019261
H	-3.054986	-0.398567	1.725458
H	-3.931236	1.119344	1.458653
H	-3.830859	-0.378614	-2.042758
H	-5.004942	-0.056878	-0.783213
H	-3.950867	-4.050209	0.072499

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	1.336987
O1	C17	1.416501
O2	C13	1.207911
O3	C18	1.204992
O4	C19	1.209700
N5	C18	1.370977
N5	C17	1.428821
N5	C19	1.401220
N6	C19	1.347830
N6	C20	1.439211
N6	C21	1.440240
C7	C11	1.509194
C7	C9	1.520841
C7	C10	1.511798
C7	C8	1.488732
C8	C12	1.483176
C8	H24	1.086948
C8	C9	1.532063
C9	H25	1.083894
C9	C13	1.471364
C10	H26	1.092080
C10	H27	1.090793
C10	H28	1.091962
C11	H31	1.091791
C11	H29	1.086002
C11	H30	1.092077
C12	H32	1.085865
C12	C14	1.335213
C14	C16	1.497455
C14	C15	1.497327
C15	H35	1.093746
C15	H33	1.090347
C15	H34	1.092457
C16	H38	1.088811
C16	H36	1.093127
C16	H37	1.094226
C17	H39	1.087712
C17	H40	1.087459
C18	C20	1.506430
C20	H42	1.093768
C20	H41	1.093148
C21	H44	1.092984
C21	C22	1.461082
C21	H43	1.090589
C22	C23	1.200847
C23	H45	1.067324

Solvation input


CPCM Dielectric	-0.04449474Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1071.54139010	Eh
Nuclear Repulsion	2071.79126178	Eh
Electronic Energy	-3143.33265188	Eh
One Electron Energy	-5576.02844679	Eh
Two Electron Energy	2432.69579491	Eh
Potential Energy	-2138.41451335	Eh
Kinetic Energy	1066.87312325	Eh
Virial Ratio	2.00437565
Dispersion correction	-0.026815642	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.34158	-15.68196	-1.34037
y	-13.32023	12.26110	-1.05913
z	5.78711	-4.49319	1.29391
μ [Debye]			5.44714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.5413901	Eh
Final Single Point Energy	-1071.56820574
CPCM Dielectric	-0.04449474	Eh
Nuclear Repulsion	2071.79126178	Eh
Dispersion correction	-0.026815642	Eh

Report data

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