Imiprothrin_RR_CONF119_octanol

Title:	Imiprothrin_RR_CONF119_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418654
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_CONF119_octanol
O	0.541052	1.866306	1.314548
O	0.357907	1.805943	-0.912816
O	3.496026	1.769000	-1.236977
O	1.798642	-0.661033	2.222960
N	2.567878	0.865317	0.666804
N	2.969921	-1.292403	0.343447
C	-2.724835	1.653108	-0.395291
C	-2.205356	0.248288	-0.392139
C	-1.534733	1.302644	0.475091
C	-4.000250	1.957137	0.353652
C	-2.565479	2.478771	-1.647267
C	-2.918947	-0.866498	0.270628
C	-0.147770	1.690527	0.176211
C	-3.465772	-1.922272	-0.339955
C	-4.163476	-2.990767	0.446257
C	-3.454143	-2.140506	-1.821663
C	1.947187	2.022793	1.240865
C	3.191681	0.823747	-0.556974
C	2.383600	-0.414382	1.194665
C	3.422220	-0.633773	-0.857879
C	2.577800	-2.683604	0.338848
C	1.288649	-2.877723	-0.325482
C	0.223814	-2.983060	-0.872020
H	-1.640894	-0.014906	-1.282126
H	-1.753355	1.232970	1.535035
H	-4.080040	1.408791	1.291826
H	-4.061771	3.021663	0.588450
H	-4.870943	1.701134	-0.253796
H	-3.463413	2.378034	-2.260614
H	-2.448642	3.538346	-1.410471
H	-1.719414	2.175963	-2.259400
H	-3.007006	-0.803999	1.351626
H	-3.693730	-3.965474	0.288221
H	-4.157953	-2.785962	1.516924
H	-5.204497	-3.095892	0.128701
H	-4.475388	-2.143539	-2.212964
H	-2.896373	-1.385645	-2.372918
H	-3.032946	-3.118848	-2.069191
H	2.235908	2.896795	0.657416
H	2.270984	2.161214	2.269343
H	2.831375	-0.917388	-1.735338
H	4.473952	-0.831515	-1.072137
H	2.533937	-3.050295	1.364652
H	3.351974	-3.263246	-0.165131
H	-0.716244	-3.080951	-1.367861

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	1.416733
O1	C13	1.342082
O2	C13	1.206238
O3	C18	1.203550
O4	C19	1.208471
N5	C19	1.396505
N5	C17	1.433372
N5	C18	1.374224
N6	C19	1.356195
N6	C21	1.445414
N6	C20	1.442758
C7	C8	1.497794
C7	C11	1.508164
C7	C10	1.509978
C7	C9	1.515497
C8	H24	1.086262
C8	C12	1.480277
C8	C9	1.521016
C9	C13	1.470867
C9	H25	1.084496
C10	H28	1.092079
C10	H27	1.091847
C10	H26	1.089596
C11	H30	1.091981
C11	H31	1.087302
C11	H29	1.092075
C12	H32	1.086378
C12	C14	1.336596
C14	C16	1.497738
C14	C15	1.498867
C15	H35	1.093443
C15	H33	1.093476
C15	H34	1.090093
C16	H37	1.088487
C16	H38	1.093540
C16	H36	1.093648
C17	H39	1.089794
C17	H40	1.087093
C18	C20	1.506007
C20	H41	1.095203
C20	H42	1.091398
C21	C22	1.463191
C21	H44	1.090562
C21	H43	1.090257
C22	C23	1.201530
C23	H45	1.067310

Solvation input


CPCM Dielectric	-0.04317880Eh
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	-1071.54439513	Eh
Nuclear Repulsion	2028.85556599	Eh
Electronic Energy	-3100.39996111	Eh
One Electron Energy	-5490.56798784	Eh
Two Electron Energy	2390.16802673	Eh
Potential Energy	-2138.41951833	Eh
Kinetic Energy	1066.87512320	Eh
Virial Ratio	2.00437659
Dispersion correction	-0.023813525	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.13358	30.78210	-0.35148
y	-7.27958	5.84616	-1.43342
z	-6.73752	6.58443	-0.15309
μ [Debye]			3.77153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54439513	Eh
Final Single Point Energy	-1071.56820865
CPCM Dielectric	-0.0431788	Eh
Nuclear Repulsion	2028.85556599	Eh
Dispersion correction	-0.023813525	Eh

Report data

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