Imiprothrin_RS_CONF31_octanol

Title:	Imiprothrin_RS_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460774
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_CONF31_octanol
O	0.948796	1.087511	-0.405701
O	2.348604	2.180275	-1.744191
O	-0.988265	2.303258	1.953306
O	-2.073976	0.230311	-1.954528
N	-1.286366	1.469645	-0.164095
N	-3.119528	0.273234	0.098335
C	3.504791	-0.000167	0.932821
C	2.951977	-1.054178	0.036527
C	3.189224	0.349117	-0.515295
C	4.978893	-0.060149	1.259296
C	2.678902	0.551255	2.069056
C	1.614077	-1.663561	0.251532
C	2.144515	1.291870	-0.947436
C	0.826435	-2.156129	-0.706529
C	-0.474901	-2.825046	-0.382540
C	1.149004	-2.059289	-2.164841
C	-0.102480	1.972112	-0.773583
C	-1.608090	1.645187	1.156797
C	-2.172025	0.592494	-0.803928
C	-2.867398	0.853014	1.392010
C	-4.205829	-0.637071	-0.159319
C	-4.064380	-1.889583	0.579646
C	-3.950185	-2.908028	1.205383
H	3.692824	-1.751316	-0.348734
H	4.064114	0.446073	-1.148138
H	5.372297	0.931796	1.490691
H	5.152324	-0.696844	2.129381
H	5.564178	-0.464658	0.432352
H	1.606984	0.541341	1.891451
H	2.861770	-0.037958	2.970152
H	2.968792	1.580343	2.290681
H	1.285104	-1.751846	1.283529
H	-1.297166	-2.380843	-0.947986
H	-0.451675	-3.882500	-0.660623
H	-0.717754	-2.763387	0.678503
H	0.415273	-1.425514	-2.671389
H	2.137307	-1.647452	-2.362300
H	1.092197	-3.039218	-2.645688
H	0.095549	2.981146	-0.411956
H	-0.238863	1.999061	-1.853667
H	-2.697045	0.095657	2.162431
H	-3.680116	1.504736	1.722599
H	-4.246427	-0.838122	-1.230246
H	-5.152724	-0.161020	0.107419
H	-3.852228	-3.815427	1.757817

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	1.328527
O1	C17	1.422335
O2	C13	1.210675
O3	C18	1.204851
O4	C19	1.210236
N5	C19	1.401132
N5	C17	1.423213
N5	C18	1.370794
N6	C20	1.439899
N6	C19	1.346762
N6	C21	1.440517
C7	C11	1.509036
C7	C9	1.522702
C7	C8	1.489928
C7	C10	1.511013
C8	C12	1.485783
C8	H24	1.087788
C8	C9	1.526444
C9	H25	1.084123
C9	C13	1.472055
C10	H28	1.090881
C10	H27	1.092020
C10	H26	1.091909
C11	H30	1.092056
C11	H31	1.091868
C11	H29	1.086577
C12	H32	1.086754
C12	C14	1.334498
C14	C16	1.496697
C14	C15	1.498631
C15	H33	1.092321
C15	H34	1.093654
C15	H35	1.090226
C16	H36	1.093903
C16	H37	1.088734
C16	H38	1.093024
C17	H40	1.088994
C17	H39	1.090018
C18	C20	1.506227
C20	H42	1.092951
C20	H41	1.093690
C21	H44	1.092879
C21	H43	1.090392
C21	C22	1.461117
C22	C23	1.200757
C23	H45	1.066842

Solvation input


CPCM Dielectric	-0.04033974Eh
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	-1071.54275456	Eh
Nuclear Repulsion	2059.28948008	Eh
Electronic Energy	-3130.83223464	Eh
One Electron Energy	-5550.84199025	Eh
Two Electron Energy	2420.00975561	Eh
Potential Energy	-2138.41731787	Eh
Kinetic Energy	1066.87456331	Eh
Virial Ratio	2.00437558
Dispersion correction	-0.026242203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.13645	-14.81767	-1.68122
y	-14.00029	12.67395	-1.32634
z	4.41384	-3.00889	1.40495
μ [Debye]			6.50997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54275456	Eh
Final Single Point Energy	-1071.56899676
CPCM Dielectric	-0.04033974	Eh
Nuclear Repulsion	2059.28948008	Eh
Dispersion correction	-0.026242203	Eh

Report data

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