Imiprothrin_RR_CONF42_octanol

Title:	Imiprothrin_RR_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460610
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_RR_CONF42_octanol
O	0.173413	1.129209	1.430099
O	-0.432844	-0.905852	0.728445
O	2.027708	2.310009	-0.686671
O	2.570477	-1.909874	0.948147
N	2.151911	0.311570	0.434785
N	2.982354	-1.006162	-1.128472
C	-2.392030	1.247152	-0.763053
C	-3.103576	0.155502	-0.028593
C	-1.999726	0.908338	0.666940
C	-3.073629	2.579190	-0.954080
C	-1.467245	0.879548	-1.897548
C	-4.513742	0.289358	0.422585
C	-0.708441	0.249637	0.936708
C	-5.029601	-0.310031	1.498532
C	-6.474046	-0.154138	1.863137
C	-4.228914	-1.176728	2.420276
C	1.504508	0.697666	1.653281
C	2.316528	1.139878	-0.641991
C	2.574167	-0.996559	0.156836
C	2.907686	0.294434	-1.739455
C	3.598016	-2.139620	-1.768530
C	5.034481	-1.959492	-1.968632
C	6.209597	-1.793401	-2.151889
H	-2.819618	-0.847507	-0.338956
H	-2.285851	1.650783	1.404869
H	-3.700734	2.569359	-1.848253
H	-3.704829	2.852934	-0.108406
H	-2.334022	3.372174	-1.080636
H	-1.010525	-0.102445	-1.775497
H	-2.020333	0.861622	-2.838873
H	-0.665196	1.613448	-2.003794
H	-5.171393	0.893557	-0.196389
H	-7.006668	0.495291	1.168267
H	-6.982722	-1.121852	1.876694
H	-6.582638	0.264511	2.867268
H	-4.240468	-0.773772	3.436756
H	-4.664032	-2.177768	2.484102
H	-3.189011	-1.286060	2.116631
H	2.008764	1.554709	2.093169
H	1.550457	-0.137733	2.351479
H	2.261231	0.303894	-2.620816
H	3.890103	0.678772	-2.028802
H	3.117893	-2.315769	-2.734127
H	3.414033	-3.026958	-1.162340
H	7.256636	-1.648857	-2.299668

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	1.339682
O1	C17	1.416987
O2	C13	1.206019
O3	C18	1.206076
O4	C19	1.208442
N5	C18	1.368444
N5	C17	1.432806
N5	C19	1.402411
N6	C19	1.348601
N6	C21	1.439945
N6	C20	1.438897
C7	C9	1.521045
C7	C10	1.508441
C7	C11	1.509119
C7	C8	1.495804
C8	C12	1.486623
C8	H24	1.087651
C8	C9	1.506324
C9	H25	1.085187
C9	C13	1.474476
C10	H28	1.091723
C10	H26	1.092201
C10	H27	1.090190
C11	H29	1.089862
C11	H30	1.091934
C11	H31	1.092328
C12	C14	1.335305
C12	H32	1.086596
C14	C15	1.497885
C14	C16	1.497289
C15	H33	1.090086
C15	H34	1.093346
C15	H35	1.093315
C16	H36	1.093498
C16	H38	1.088831
C16	H37	1.093381
C17	H39	1.087335
C17	H40	1.089717
C18	C20	1.506211
C20	H41	1.093065
C20	H42	1.093883
C21	H44	1.090268
C21	C22	1.461478
C21	H43	1.092668
C22	C23	1.200861
C23	H45	1.067250

Solvation input


CPCM Dielectric	-0.04136670Eh
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	-1071.54512450	Eh
Nuclear Repulsion	1973.94775308	Eh
Electronic Energy	-3045.49287758	Eh
One Electron Energy	-5380.50398873	Eh
Two Electron Energy	2335.01111116	Eh
Potential Energy	-2138.41835395	Eh
Kinetic Energy	1066.87322945	Eh
Virial Ratio	2.00437905
Dispersion correction	-0.022940968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.88002	30.94310	0.06308
y	3.26364	-2.81198	0.45166
z	-1.14077	-0.01691	-1.15768
μ [Debye]			3.16268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.5451245	Eh
Final Single Point Energy	-1071.56806547
CPCM Dielectric	-0.0413667	Eh
Nuclear Repulsion	1973.94775308	Eh
Dispersion correction	-0.022940968	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License