Imiprothrin_RS_CONF138_octanol

Title:	Imiprothrin_RS_CONF138_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460755
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_CONF138_octanol
O	0.908353	1.404982	-0.285824
O	2.377172	2.773617	-1.240806
O	-1.479594	2.635514	2.025361
O	-1.688495	0.373243	-1.923021
N	-1.337524	1.724354	-0.079567
N	-3.009134	0.285697	-0.035755
C	3.206601	-0.302201	0.658263
C	2.865999	-0.833258	-0.696212
C	3.135326	0.656358	-0.520436
C	4.608974	-0.557622	1.160878
C	2.187662	-0.281660	1.771665
C	1.535215	-1.369959	-1.086886
C	2.126777	1.710835	-0.718500
C	1.015033	-2.514640	-0.636471
C	-0.302540	-3.026019	-1.135949
C	1.677226	-3.386698	0.385472
C	-0.137950	2.336737	-0.538305
C	-1.873715	1.881194	1.173301
C	-1.999274	0.727531	-0.808119
C	-3.039794	0.930241	1.251267
C	-3.912390	-0.772421	-0.410004
C	-3.782564	-1.933974	0.465600
C	-3.677133	-2.877047	1.201397
H	3.693724	-1.323725	-1.204520
H	4.098672	0.988137	-0.889888
H	4.912829	0.203773	1.882268
H	4.666442	-1.527857	1.659402
H	5.339694	-0.558186	0.350823
H	2.296744	0.614530	2.385737
H	1.157286	-0.336055	1.431785
H	2.357922	-1.139429	2.425065
H	0.986708	-0.824464	-1.848558
H	-0.190347	-4.013116	-1.592602
H	-1.011758	-3.147429	-0.312591
H	-0.754702	-2.364249	-1.874103
H	2.661185	-3.031476	0.686068
H	1.059061	-3.469989	1.283396
H	1.794182	-4.403451	0.000696
H	0.019849	3.267191	0.006050
H	-0.216399	2.553847	-1.603043
H	-2.896387	0.224952	2.074627
H	-3.972151	1.474592	1.422953
H	-3.705614	-1.058746	-1.441768
H	-4.942782	-0.408588	-0.384568
H	-3.590888	-3.719806	1.850608

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	1.328650
O1	C17	1.423609
O2	C13	1.210375
O3	C18	1.204299
O4	C19	1.210417
N5	C17	1.422825
N5	C19	1.400842
N5	C18	1.371779
N6	C19	1.345950
N6	C20	1.439723
N6	C21	1.440676
C7	C10	1.511460
C7	C9	1.520936
C7	C11	1.509411
C7	C8	1.494200
C8	C12	1.487165
C8	H24	1.088147
C8	C9	1.523939
C9	H25	1.083793
C9	C13	1.472522
C10	H28	1.090936
C10	H26	1.091995
C10	H27	1.092330
C11	H29	1.091852
C11	H30	1.086348
C11	H31	1.091644
C12	H32	1.085619
C12	C14	1.335574
C14	C16	1.497782
C14	C15	1.498995
C15	H35	1.089615
C15	H33	1.093380
C15	H34	1.093457
C16	H38	1.093397
C16	H37	1.093313
C16	H36	1.088447
C17	H39	1.089480
C17	H40	1.089476
C18	C20	1.506695
C20	H42	1.093199
C20	H41	1.093581
C21	H44	1.093037
C21	H43	1.090539
C21	C22	1.460391
C22	C23	1.200791
C23	H45	1.067312

Solvation input


CPCM Dielectric	-0.04008480Eh
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	-1071.54203193	Eh
Nuclear Repulsion	2047.57003788	Eh
Electronic Energy	-3119.11206981	Eh
One Electron Energy	-5527.28447347	Eh
Two Electron Energy	2408.17240365	Eh
Potential Energy	-2138.41406380	Eh
Kinetic Energy	1066.87203186	Eh
Virial Ratio	2.00437728
Dispersion correction	-0.025676782	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.98710	-14.69291	-1.70581
y	-20.88069	18.90336	-1.97733
z	5.88472	-4.72490	1.15982
μ [Debye]			7.26297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54203193	Eh
Final Single Point Energy	-1071.56770871
CPCM Dielectric	-0.0400848	Eh
Nuclear Repulsion	2047.57003788	Eh
Dispersion correction	-0.025676782	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License