Imiprothrin_RR_CONF45_octanol

Title:	Imiprothrin_RR_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418567
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_RR_CONF45_octanol
O	0.162455	1.062435	1.440608
O	-0.441479	-0.976821	0.749369
O	2.036733	2.318790	-0.618993
O	2.567211	-1.955254	0.873484
N	2.144051	0.281072	0.431362
N	2.971938	-0.985449	-1.174728
C	-2.376388	1.184942	-0.768842
C	-3.099890	0.090857	-0.047832
C	-2.006299	0.838115	0.665091
C	-3.056467	2.516837	-0.965142
C	-1.436578	0.820834	-1.891751
C	-4.517679	0.234442	0.376046
C	-0.717539	0.179966	0.948534
C	-5.029355	-0.217404	1.523755
C	-6.482016	-0.048074	1.848913
C	-4.223050	-0.925188	2.568645
C	1.495097	0.633166	1.659265
C	2.315749	1.145535	-0.616085
C	2.566639	-1.017246	0.111561
C	2.903587	0.335322	-1.741280
C	3.600040	-2.093148	-1.847029
C	5.041653	-1.904219	-1.996940
C	6.222824	-1.732152	-2.130091
H	-2.817687	-0.911387	-0.363596
H	-2.302060	1.576754	1.403281
H	-3.703272	2.783962	-0.129051
H	-2.316315	3.311810	-1.074970
H	-3.668122	2.510533	-1.870072
H	-0.644820	1.566120	-1.996078
H	-0.966103	-0.153202	-1.757588
H	-1.980195	0.787228	-2.838184
H	-5.186831	0.719909	-0.329600
H	-7.019657	0.491013	1.068774
H	-6.969344	-1.017138	1.985855
H	-6.612962	0.497060	2.787587
H	-4.231178	-0.368106	3.509623
H	-4.658354	-1.903458	2.789617
H	-3.185082	-1.083735	2.281437
H	1.993965	1.482780	2.119242
H	1.545304	-0.217795	2.337979
H	2.259030	0.377288	-2.623005
H	3.887957	0.725252	-2.016535
H	3.143424	-2.225033	-2.830966
H	3.398582	-3.005355	-1.284669
H	7.272773	-1.585402	-2.254437

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	1.339880
O1	C17	1.417045
O2	C13	1.205832
O3	C18	1.205979
O4	C19	1.208464
N5	C18	1.368913
N5	C17	1.432780
N5	C19	1.402313
N6	C19	1.349006
N6	C21	1.439965
N6	C20	1.438780
C7	C9	1.520993
C7	C10	1.508305
C7	C11	1.508888
C7	C8	1.496774
C8	C12	1.486746
C8	H24	1.088043
C8	C9	1.504192
C9	H25	1.085351
C9	C13	1.474585
C10	H27	1.091728
C10	H28	1.092273
C10	H26	1.090303
C11	H30	1.089997
C11	H31	1.091963
C11	H29	1.092344
C12	C14	1.335370
C12	H32	1.086913
C14	C15	1.498207
C14	C16	1.497625
C15	H35	1.093356
C15	H34	1.093310
C15	H33	1.090087
C16	H36	1.093547
C16	H38	1.088579
C16	H37	1.093312
C17	H39	1.087333
C17	H40	1.089637
C18	C20	1.506009
C20	H41	1.093002
C20	H42	1.093981
C21	H44	1.090392
C21	C22	1.461648
C21	H43	1.092714
C22	C23	1.201042
C23	H45	1.067422

Solvation input


CPCM Dielectric	-0.04178032Eh
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	-1071.54513642	Eh
Nuclear Repulsion	1976.16985429	Eh
Electronic Energy	-3047.71499071	Eh
One Electron Energy	-5384.91652090	Eh
Two Electron Energy	2337.20153019	Eh
Potential Energy	-2138.41658557	Eh
Kinetic Energy	1066.87144915	Eh
Virial Ratio	2.00438074
Dispersion correction	-0.023109361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.78250	30.83931	0.05681
y	3.94762	-3.42076	0.52686
z	-0.98224	-0.20156	-1.18380
μ [Debye]			3.29670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54513642	Eh
Final Single Point Energy	-1071.56824578
CPCM Dielectric	-0.04178032	Eh
Nuclear Repulsion	1976.16985429	Eh
Dispersion correction	-0.023109361	Eh

Report data

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