Imiprothrin_RR_CONF186_octanol

Title:	Imiprothrin_RR_CONF186_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418622
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_CONF186_octanol
O	0.264910	0.601538	1.093987
O	-0.825843	-1.328242	1.438337
O	3.632892	2.012781	1.054329
O	1.578395	-1.578058	-0.856524
N	2.428418	0.163865	0.403982
N	3.246445	-0.182385	-1.617241
C	-2.679927	-0.128459	-0.802363
C	-3.342682	-0.033754	0.531972
C	-1.928450	0.500246	0.363402
C	-3.069090	0.823315	-1.908437
C	-2.279194	-1.489201	-1.319139
C	-4.451587	0.899589	0.824123
C	-0.811613	-0.199527	1.016063
C	-5.136371	0.960824	1.971005
C	-6.255857	1.941742	2.147584
C	-4.866932	0.097867	3.165578
C	1.509581	0.053139	1.493771
C	3.377038	1.143274	0.259883
C	2.343765	-0.649553	-0.731593
C	4.032203	0.895809	-1.074559
C	3.574385	-0.849523	-2.850982
C	4.735223	-1.728917	-2.720052
C	5.698579	-2.437867	-2.612193
H	-3.378440	-0.975704	1.069466
H	-1.817248	1.577099	0.304852
H	-2.279941	0.868850	-2.661442
H	-3.979074	0.482251	-2.406525
H	-3.241262	1.840651	-1.558849
H	-2.121408	-2.221030	-0.530150
H	-3.066403	-1.878061	-1.968206
H	-1.364713	-1.429819	-1.913259
H	-4.727895	1.593311	0.035589
H	-6.432253	2.533575	1.248690
H	-7.189419	1.432887	2.403695
H	-6.045994	2.632095	2.969669
H	-5.734619	-0.525285	3.399014
H	-4.006302	-0.558469	3.049224
H	-4.688721	0.716777	4.049047
H	1.890370	0.634127	2.330662
H	1.415405	-0.986932	1.797368
H	3.994727	1.792614	-1.696973
H	5.081712	0.619945	-0.930916
H	3.767365	-0.096524	-3.618149
H	2.707851	-1.420236	-3.187340
H	6.543645	-3.080696	-2.501903

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	1.417665
O1	C13	1.344128
O2	C13	1.205203
O3	C18	1.205259
O4	C19	1.209761
N5	C17	1.429742
N5	C18	1.371089
N5	C19	1.399409
N6	C20	1.440285
N6	C19	1.348128
N6	C21	1.440394
C7	C9	1.522825
C7	C11	1.509723
C7	C8	1.492871
C7	C10	1.510206
C8	C9	1.521060
C8	H24	1.085103
C8	C12	1.478564
C9	H25	1.084162
C9	C13	1.470705
C10	H28	1.089416
C10	H26	1.091717
C10	H27	1.092011
C11	H29	1.087646
C11	H30	1.091878
C11	H31	1.092145
C12	H32	1.085994
C12	C14	1.337168
C14	C15	1.498876
C14	C16	1.498098
C15	H33	1.090593
C15	H35	1.093825
C15	H34	1.093647
C16	H38	1.093310
C16	H37	1.088577
C16	H36	1.093477
C17	H39	1.087628
C17	H40	1.087561
C18	C20	1.507055
C20	H41	1.092274
C20	H42	1.094625
C21	C22	1.462197
C21	H44	1.090748
C21	H43	1.092151
C22	C23	1.200957
C23	H45	1.067487

Solvation input


CPCM Dielectric	-0.04210479Eh
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	-1071.54695663	Eh
Nuclear Repulsion	1926.51584244	Eh
Electronic Energy	-2998.06279908	Eh
One Electron Energy	-5285.71782648	Eh
Two Electron Energy	2287.65502741	Eh
Potential Energy	-2138.41358253	Eh
Kinetic Energy	1066.86662589	Eh
Virial Ratio	2.00438699
Dispersion correction	-0.020757577	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.70369	33.38271	0.67902
y	3.57236	-2.54984	1.02252
z	-0.22351	-1.33138	-1.55489
μ [Debye]			5.03527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54695663	Eh
Final Single Point Energy	-1071.56771421
CPCM Dielectric	-0.04210479	Eh
Nuclear Repulsion	1926.51584244	Eh
Dispersion correction	-0.020757577	Eh

Report data

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