Imiprothrin_RR_CONF290_octanol

Title:	Imiprothrin_RR_CONF290_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460596
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_CONF290_octanol
O	0.137105	0.680334	0.051327
O	-0.922867	2.633766	0.222310
O	2.282551	0.074490	-2.590770
O	2.890605	0.130611	1.924946
N	2.378495	0.393261	-0.316623
N	3.944080	-1.053186	0.251387
C	-3.097190	0.787592	1.606691
C	-3.527591	1.175913	0.235185
C	-2.146707	0.582381	0.432753
C	-3.639677	-0.481697	2.217107
C	-2.831183	1.868804	2.624657
C	-4.562374	0.422895	-0.520662
C	-0.957156	1.425402	0.235074
C	-4.552696	0.226250	-1.841710
C	-5.653906	-0.522934	-2.527702
C	-3.459963	0.719007	-2.740125
C	1.360129	1.375489	-0.164848
C	2.740607	-0.183542	-1.506840
C	3.069160	-0.166931	0.766367
C	3.811967	-1.189251	-1.175670
C	4.791442	-1.902834	1.047617
C	4.299989	-3.277625	1.116799
C	3.893841	-4.407506	1.155774
H	-3.514238	2.248008	0.050944
H	-2.018090	-0.450496	0.128919
H	-3.792802	-1.270997	1.480780
H	-2.952588	-0.866429	2.973370
H	-4.596832	-0.294312	2.708585
H	-2.526268	2.812762	2.177779
H	-3.740554	2.061366	3.197723
H	-2.057398	1.563348	3.331913
H	-5.398871	0.033879	0.053950
H	-6.403443	-0.888667	-1.825593
H	-6.159990	0.109308	-3.262082
H	-5.261060	-1.381326	-3.079377
H	-2.911169	-0.119755	-3.177977
H	-3.875608	1.284052	-3.578278
H	-2.739782	1.359575	-2.234075
H	1.310254	1.980678	-1.069834
H	1.600578	2.017946	0.681432
H	3.493055	-2.192619	-1.472968
H	4.738654	-0.952415	-1.704621
H	4.867723	-1.482845	2.051061
H	5.800636	-1.896647	0.629329
H	3.534092	-5.411177	1.194802

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	C17	1.423292
O1	C13	1.336524
O2	C13	1.208918
O3	C18	1.204699
O4	C19	1.209429
N5	C18	1.371293
N5	C17	1.422982
N5	C19	1.401321
N6	C20	1.439604
N6	C21	1.440106
N6	C19	1.347641
C7	C9	1.524356
C7	C11	1.508653
C7	C8	1.488982
C7	C10	1.509303
C8	C12	1.486310
C8	C9	1.515966
C8	H24	1.087893
C9	C13	1.471324
C9	H25	1.084293
C10	H26	1.090238
C10	H27	1.091808
C10	H28	1.092158
C11	H31	1.091906
C11	H29	1.087993
C11	H30	1.091989
C12	H32	1.086848
C12	C14	1.335639
C14	C15	1.498174
C14	C16	1.498007
C15	H33	1.090194
C15	H35	1.093394
C15	H34	1.093236
C16	H38	1.088611
C16	H37	1.092949
C16	H36	1.093806
C17	H39	1.089835
C17	H40	1.089384
C18	C20	1.506299
C20	H42	1.092991
C20	H41	1.094001
C21	H44	1.092463
C21	C22	1.461630
C21	H43	1.090463
C22	C23	1.201294
C23	H45	1.066910

Solvation input


CPCM Dielectric	-0.03985752Eh
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	-1071.54828497	Eh
Nuclear Repulsion	1910.67696780	Eh
Electronic Energy	-2982.22525277	Eh
One Electron Energy	-5253.70434220	Eh
Two Electron Energy	2271.47908943	Eh
Potential Energy	-2138.40976847	Eh
Kinetic Energy	1066.86148350	Eh
Virial Ratio	2.00439307
Dispersion correction	-0.020409308	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.50386	31.53430	1.03044
y	-1.75579	-0.09977	-1.85556
z	-0.93839	0.60823	-0.33016
μ [Debye]			5.45980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54828497	Eh
Final Single Point Energy	-1071.56869428
CPCM Dielectric	-0.03985752	Eh
Nuclear Repulsion	1910.6769678	Eh
Dispersion correction	-0.020409308	Eh

Report data

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