Imiprothrin_RS_CONF94_octanol

Title:	Imiprothrin_RS_CONF94_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460791
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_CONF94_octanol
O	0.336015	0.955648	-0.568295
O	1.054554	-1.024835	-1.335262
O	-2.507577	3.265616	-0.849765
O	-1.878693	-1.044721	0.483847
N	-1.964886	1.067223	-0.451427
N	-3.301399	0.603130	1.243418
C	2.646122	-1.110136	1.337571
C	3.580543	-0.553949	0.322290
C	2.188995	0.059805	0.475973
C	2.899447	-0.756771	2.784324
C	2.033408	-2.479036	1.171171
C	3.988861	-1.292976	-0.898144
C	1.167642	-0.104464	-0.566107
C	4.429256	-0.715653	-2.018608
C	4.844043	-1.527110	-3.207136
C	4.500733	0.769412	-2.201477
C	-0.852814	0.902252	-1.335884
C	-2.660860	2.230500	-0.252293
C	-2.350884	0.068991	0.450019
C	-3.653026	1.941215	0.844670
C	-4.059943	-0.154244	2.204572
C	-5.349200	-0.600987	1.679466
C	-6.410309	-0.964783	1.250800
H	4.346919	0.104962	0.723277
H	2.151979	1.017243	0.982131
H	3.327624	0.240546	2.893525
H	1.973658	-0.787558	3.362449
H	3.595747	-1.466964	3.235382
H	2.656150	-3.218980	1.678181
H	1.043864	-2.513309	1.631597
H	1.925616	-2.798498	0.138532
H	3.943330	-2.377214	-0.859803
H	4.248258	-1.263755	-4.085521
H	5.886616	-1.333867	-3.473635
H	4.732842	-2.597792	-3.035517
H	4.410028	1.323722	-1.268539
H	5.440675	1.062527	-2.674847
H	3.701197	1.111853	-2.865299
H	-0.850047	1.724862	-2.048031
H	-0.944239	-0.036202	-1.878518
H	-3.546441	2.659249	1.660998
H	-4.674292	2.008752	0.457080
H	-4.218591	0.459960	3.093370
H	-3.469251	-1.013862	2.523187
H	-7.352098	-1.286689	0.865687

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	1.416107
O1	C13	1.347385
O2	C13	1.204770
O3	C18	1.204962
O4	C19	1.210150
N5	C18	1.370127
N5	C17	1.430449
N5	C19	1.399309
N6	C20	1.439831
N6	C21	1.439730
N6	C19	1.348431
C7	C10	1.510674
C7	C11	1.508971
C7	C8	1.487710
C7	C9	1.523180
C8	H24	1.087330
C8	C9	1.528633
C8	C12	1.484030
C9	H25	1.083630
C9	C13	1.468359
C10	H26	1.090826
C10	H28	1.092090
C10	H27	1.091907
C11	H31	1.086287
C11	H29	1.091963
C11	H30	1.091954
C12	H32	1.085871
C12	C14	1.335174
C14	C16	1.497988
C14	C15	1.497701
C15	H35	1.090036
C15	H34	1.093308
C15	H33	1.093561
C16	H37	1.092468
C16	H36	1.088972
C16	H38	1.094159
C17	H39	1.088048
C17	H40	1.087891
C18	C20	1.507119
C20	H41	1.092394
C20	H42	1.094427
C21	H43	1.091960
C21	H44	1.090585
C21	C22	1.462019
C22	C23	1.200856
C23	H45	1.067194

Solvation input


CPCM Dielectric	-0.04283773Eh
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	-1071.54372163	Eh
Nuclear Repulsion	1952.71004446	Eh
Electronic Energy	-3024.25376609	Eh
One Electron Energy	-5338.46569291	Eh
Two Electron Energy	2314.21192681	Eh
Potential Energy	-2138.41813176	Eh
Kinetic Energy	1066.87441013	Eh
Virial Ratio	2.00437663
Dispersion correction	-0.021482361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.13946	-27.92885	-0.78939
y	-8.20695	9.10737	0.90042
z	0.93746	0.70338	1.64085
μ [Debye]			5.16322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54372163	Eh
Final Single Point Energy	-1071.56520399
CPCM Dielectric	-0.04283773	Eh
Nuclear Repulsion	1952.71004446	Eh
Dispersion correction	-0.021482361	Eh

Report data

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