Imiprothrin_RR_CONF210_octanol

Title:	Imiprothrin_RR_CONF210_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418615
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_CONF210_octanol
O	0.400046	1.147936	0.792438
O	-0.658190	2.403568	-0.736697
O	1.466597	0.158770	-2.109502
O	3.742842	0.172643	1.833823
N	2.452857	0.480533	-0.064812
N	3.950196	-1.139255	-0.046646
C	-3.142058	1.689738	1.047426
C	-3.152502	0.859098	-0.199048
C	-1.898373	0.906516	0.655003
C	-3.861420	1.196192	2.279772
C	-3.186098	3.191420	0.905923
C	-3.899971	-0.409069	-0.308996
C	-0.693110	1.574088	0.136978
C	-4.703967	-0.772672	-1.313640
C	-5.392481	-2.104415	-1.299267
C	-4.993901	0.062004	-2.524393
C	1.679313	1.597908	0.377900
C	2.270227	-0.150921	-1.266275
C	3.433120	-0.150207	0.710305
C	3.257256	-1.288260	-1.300221
C	4.912572	-2.093508	0.440158
C	4.293264	-3.330193	0.914008
C	3.783201	-4.348574	1.295014
H	-3.078231	1.440667	-1.111604
H	-1.701472	0.033869	1.267975
H	-3.763638	0.121654	2.429781
H	-3.469103	1.687585	3.172318
H	-4.927133	1.426992	2.218188
H	-2.766127	3.549751	-0.031077
H	-4.224367	3.527561	0.944794
H	-2.653659	3.680212	1.724699
H	-3.773611	-1.110278	0.510959
H	-5.136600	-2.688344	-2.187796
H	-5.131535	-2.696589	-0.422025
H	-6.479391	-1.985420	-1.313304
H	-4.588523	1.070705	-2.473752
H	-4.593760	-0.412391	-3.424628
H	-6.072450	0.149964	-2.678074
H	1.608991	2.335033	-0.419264
H	2.174273	2.048060	1.235273
H	2.728615	-2.243241	-1.375716
H	3.925908	-1.196630	-2.159378
H	5.490274	-1.635370	1.243672
H	5.620450	-2.320195	-0.359670
H	3.333451	-5.253275	1.638589

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	1.418041
O1	C13	1.343958
O2	C13	1.205224
O3	C18	1.205306
O4	C19	1.209319
N5	C19	1.399841
N5	C17	1.429297
N5	C18	1.369526
N6	C19	1.348539
N6	C21	1.440050
N6	C20	1.440076
C7	C9	1.521245
C7	C8	1.497922
C7	C10	1.509883
C7	C11	1.508977
C8	C9	1.518055
C8	H24	1.084665
C8	C12	1.476159
C9	H25	1.084443
C9	C13	1.471958
C10	H27	1.091796
C10	H28	1.092156
C10	H26	1.089356
C11	H29	1.087541
C11	H30	1.092018
C11	H31	1.092155
C12	H32	1.086272
C12	C14	1.337134
C14	C16	1.498889
C14	C15	1.499266
C15	H35	1.093494
C15	H34	1.090099
C15	H33	1.093587
C16	H37	1.093429
C16	H38	1.092988
C16	H36	1.088289
C17	H40	1.087525
C17	H39	1.088011
C18	C20	1.506293
C20	H42	1.092539
C20	H41	1.094143
C21	C22	1.462008
C21	H43	1.090534
C21	H44	1.091881
C22	C23	1.201012
C23	H45	1.067147

Solvation input


CPCM Dielectric	-0.04303703Eh
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	-1071.54815937	Eh
Nuclear Repulsion	1905.36002789	Eh
Electronic Energy	-2976.90818727	Eh
One Electron Energy	-5243.41108021	Eh
Two Electron Energy	2266.50289295	Eh
Potential Energy	-2138.41513931	Eh
Kinetic Energy	1066.86697993	Eh
Virial Ratio	2.00438778
Dispersion correction	-0.019829625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.75699	35.30160	0.54461
y	-1.00697	-0.61793	-1.62490
z	-1.47367	1.41550	-0.05817
μ [Debye]			4.35848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54815937	Eh
Final Single Point Energy	-1071.567989
CPCM Dielectric	-0.04303703	Eh
Nuclear Repulsion	1905.36002789	Eh
Dispersion correction	-0.019829625	Eh

Report data

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