Imiprothrin_RS_CONF10_octanol

Title:	Imiprothrin_RS_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460753
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_CONF10_octanol
O	0.792821	1.851814	-1.033253
O	1.222417	1.330156	1.094345
O	-1.558525	2.317527	2.038183
O	-1.629771	0.216092	-2.007850
N	-1.361993	1.512301	-0.111591
N	-2.542210	-0.347284	0.031396
C	3.934783	0.209961	0.154060
C	2.985196	-0.819675	-0.360795
C	2.739940	0.673533	-0.647521
C	5.252746	0.331926	-0.577017
C	4.072961	0.488552	1.631198
C	2.071356	-1.595900	0.506055
C	1.548108	1.306577	-0.066021
C	1.155911	-2.466684	0.066987
C	0.289897	-3.226038	1.025103
C	0.885935	-2.747417	-1.379743
C	-0.436687	2.454176	-0.668533
C	-1.789513	1.492148	1.192868
C	-1.840494	0.413391	-0.832388
C	-2.627865	0.248469	1.338026
C	-3.270718	-1.531719	-0.339251
C	-4.708881	-1.291753	-0.445299
C	-5.891987	-1.096343	-0.513645
H	3.319977	-1.343893	-1.250182
H	2.941012	0.975152	-1.669053
H	5.151433	0.124714	-1.643362
H	5.667430	1.336465	-0.471350
H	5.981933	-0.372613	-0.171729
H	4.401357	1.516413	1.796322
H	3.164305	0.341398	2.206209
H	4.838005	-0.168617	2.049966
H	2.163231	-1.458940	1.578360
H	0.486516	-2.958614	2.063321
H	-0.769680	-3.042442	0.824242
H	0.438169	-4.304190	0.919633
H	-0.074873	-2.319021	-1.679013
H	1.640351	-2.345031	-2.053395
H	0.814375	-3.822201	-1.561650
H	-0.294556	3.261350	0.049743
H	-0.831600	2.869825	-1.592074
H	-2.219488	-0.400314	2.117275
H	-3.653195	0.513019	1.612575
H	-3.084722	-2.312630	0.401937
H	-2.883176	-1.904512	-1.288014
H	-6.942937	-0.922960	-0.578876

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	1.342862
O1	C17	1.416881
O2	C13	1.205438
O3	C18	1.203812
O4	C19	1.210389
N5	C17	1.433005
N5	C19	1.398612
N5	C18	1.372878
N6	C19	1.348019
N6	C20	1.438590
N6	C21	1.439093
C7	C11	1.509517
C7	C10	1.512077
C7	C9	1.511648
C7	C8	1.492294
C8	C12	1.479546
C8	H24	1.085307
C8	C9	1.540140
C9	C13	1.469473
C9	H25	1.083943
C10	H27	1.091891
C10	H26	1.091005
C10	H28	1.091947
C11	H29	1.091608
C11	H30	1.085333
C11	H31	1.092030
C12	H32	1.084913
C12	C14	1.337567
C14	C16	1.498241
C14	C15	1.498194
C15	H33	1.089987
C15	H34	1.093963
C15	H35	1.093398
C16	H37	1.088515
C16	H38	1.092416
C16	H36	1.093727
C17	H39	1.089794
C17	H40	1.087036
C18	C20	1.506865
C20	H42	1.093922
C20	H41	1.093124
C21	H43	1.092601
C21	C22	1.461897
C21	H44	1.090557
C22	C23	1.201081
C23	H45	1.067152

Solvation input


CPCM Dielectric	-0.04314794Eh
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	-1071.54315406	Eh
Nuclear Repulsion	2048.99256654	Eh
Electronic Energy	-3120.53572061	Eh
One Electron Energy	-5530.67536295	Eh
Two Electron Energy	2410.13964234	Eh
Potential Energy	-2138.41406170	Eh
Kinetic Energy	1066.87090764	Eh
Virial Ratio	2.00437939
Dispersion correction	-0.024727918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.99809	-19.38623	-0.38814
y	-15.93263	14.52013	-1.41250
z	1.36244	-1.63593	-0.27349
μ [Debye]			3.78771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54315406	Eh
Final Single Point Energy	-1071.56788198
CPCM Dielectric	-0.04314794	Eh
Nuclear Repulsion	2048.99256654	Eh
Dispersion correction	-0.024727918	Eh

Report data

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