Imiprothrin_RR_CONF244_octanol

Title:	Imiprothrin_RR_CONF244_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460579
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_CONF244_octanol
O	0.393583	1.377944	0.013736
O	-0.947816	1.280997	-1.779904
O	3.905874	1.892351	0.916561
O	1.521806	-1.356561	-1.208865
N	2.515272	0.518738	-0.295397
N	3.396140	-1.459526	0.132058
C	-3.138380	1.868212	0.415675
C	-3.176073	0.429048	0.006463
C	-1.858714	1.041250	0.420596
C	-3.670801	2.247754	1.775381
C	-3.368423	2.929518	-0.630896
C	-3.782023	-0.627980	0.855630
C	-0.799103	1.237243	-0.583928
C	-5.031674	-1.082606	0.730168
C	-5.553518	-2.176898	1.610931
C	-6.006061	-0.556606	-0.278694
C	1.564107	1.464554	-0.784542
C	3.581645	0.802802	0.517719
C	2.392446	-0.855316	-0.534929
C	4.260500	-0.514946	0.791304
C	3.688536	-2.867322	0.048671
C	4.856887	-3.144475	-0.784910
C	5.826670	-3.364522	-1.458036
H	-3.275858	0.278091	-1.065129
H	-1.494606	0.780430	1.408715
H	-4.756749	2.360619	1.740751
H	-3.441982	1.505605	2.539849
H	-3.250231	3.200960	2.101673
H	-4.428708	3.189293	-0.658907
H	-2.816265	3.842202	-0.396348
H	-3.087082	2.614837	-1.633428
H	-3.150148	-1.061674	1.625715
H	-5.879447	-3.035788	1.018016
H	-4.804866	-2.525965	2.322151
H	-6.427881	-1.844184	2.176673
H	-5.612487	0.269476	-0.869082
H	-6.316842	-1.345044	-0.969505
H	-6.916397	-0.206616	0.215195
H	1.350988	1.266572	-1.832836
H	1.984720	2.463894	-0.690044
H	5.272050	-0.510448	0.374297
H	4.332597	-0.697774	1.866067
H	2.814678	-3.384521	-0.349184
H	3.855774	-3.262274	1.053562
H	6.684377	-3.565062	-2.059859

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	1.341454
O1	C17	1.419463
O2	C13	1.205980
O3	C18	1.204706
O4	C19	1.209731
N5	C18	1.370767
N5	C17	1.427776
N5	C19	1.400174
N6	C21	1.440256
N6	C20	1.440123
N6	C19	1.348089
C7	C9	1.523626
C7	C10	1.508749
C7	C8	1.496686
C7	C11	1.508178
C8	C9	1.510540
C8	H24	1.086763
C8	C12	1.485116
C9	H25	1.084887
C9	C13	1.473179
C10	H27	1.089750
C10	H26	1.092346
C10	H28	1.091763
C11	H29	1.092004
C11	H30	1.092192
C11	H31	1.087772
C12	H32	1.086456
C12	C14	1.335685
C14	C16	1.497968
C14	C15	1.498512
C15	H34	1.090028
C15	H35	1.093286
C15	H33	1.093375
C16	H36	1.088977
C16	H38	1.093220
C16	H37	1.093361
C17	H39	1.087905
C17	H40	1.088359
C18	C20	1.507366
C20	H41	1.094143
C20	H42	1.092584
C21	H43	1.090601
C21	H44	1.092594
C21	C22	1.461751
C22	C23	1.200832
C23	H45	1.066803

Solvation input


CPCM Dielectric	-0.04132221Eh
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	-1071.54717963	Eh
Nuclear Repulsion	1898.22406787	Eh
Electronic Energy	-2969.77124750	Eh
One Electron Energy	-5228.97325818	Eh
Two Electron Energy	2259.20201068	Eh
Potential Energy	-2138.40740235	Eh
Kinetic Energy	1066.86022272	Eh
Virial Ratio	2.00439322
Dispersion correction	-0.020402185	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.72279	37.30665	0.58385
y	0.34165	-1.32342	-0.98176
z	7.51567	-6.00319	1.51248
μ [Debye]			4.81759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54717963	Eh
Final Single Point Energy	-1071.56758182
CPCM Dielectric	-0.04132221	Eh
Nuclear Repulsion	1898.22406787	Eh
Dispersion correction	-0.020402185	Eh

Report data

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