Imiprothrin_RS_CONF140_octanol

Title:	Imiprothrin_RS_CONF140_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418423
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_RS_CONF140_octanol
O	0.917559	1.273329	-0.425878
O	2.225666	2.580522	-1.664678
O	-1.152474	1.998117	2.243640
O	-1.972173	0.757887	-2.061122
N	-1.308576	1.609044	-0.015038
N	-3.160125	0.413361	-0.116277
C	3.509818	-0.192895	0.278045
C	2.775257	-0.997924	-0.744842
C	3.058939	0.469404	-1.017863
C	5.000720	-0.411532	0.385379
C	2.880311	0.181561	1.598018
C	1.398660	-1.536468	-0.589000
C	2.047810	1.539253	-1.074694
C	1.019285	-2.450005	0.307408
C	-0.393872	-2.948108	0.342327
C	1.929336	-3.047761	1.334928
C	-0.117432	2.248385	-0.461309
C	-1.714983	1.521325	1.291139
C	-2.152283	0.889540	-0.872445
C	-2.990139	0.717632	1.280410
C	-4.232604	-0.405061	-0.620090
C	-4.101574	-1.806224	-0.226743
C	-3.992419	-2.955341	0.104365
H	3.418899	-1.636190	-1.347546
H	3.856750	0.667388	-1.724326
H	5.218383	-1.234279	1.070295
H	5.449458	-0.655696	-0.578412
H	5.502316	0.479291	0.769216
H	1.794299	0.151038	1.597842
H	3.223536	-0.506776	2.372189
H	3.189827	1.183817	1.902063
H	0.662027	-1.200981	-1.312880
H	-0.437265	-4.034338	0.225420
H	-0.864023	-2.722035	1.303777
H	-1.003636	-2.501286	-0.442266
H	1.584882	-2.816050	2.346227
H	1.926487	-4.138323	1.254648
H	2.961070	-2.713643	1.244656
H	0.116010	3.079822	0.202986
H	-0.269258	2.629169	-1.469871
H	-2.874014	-0.181269	1.892737
H	-3.820045	1.303739	1.683668
H	-4.254781	-0.324399	-1.707158
H	-5.185605	-0.011886	-0.258462
H	-3.895050	-3.976270	0.399544

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	1.330092
O1	C17	1.422391
O2	C13	1.209940
O3	C18	1.204577
O4	C19	1.209432
N5	C17	1.423636
N5	C19	1.401668
N5	C18	1.370751
N6	C19	1.346953
N6	C20	1.439518
N6	C21	1.440088
C7	C10	1.510666
C7	C11	1.509578
C7	C9	1.523584
C7	C8	1.494640
C8	H24	1.088536
C8	C12	1.486383
C8	C9	1.519233
C9	H25	1.083877
C9	C13	1.473156
C10	H28	1.092014
C10	H26	1.092428
C10	H27	1.090814
C11	H31	1.092136
C11	H29	1.086441
C11	H30	1.091307
C12	H32	1.085901
C12	C14	1.334924
C14	C16	1.497098
C14	C15	1.498779
C15	H34	1.093863
C15	H33	1.093364
C15	H35	1.089517
C16	H38	1.088237
C16	H36	1.093190
C16	H37	1.093517
C17	H39	1.089528
C17	H40	1.088690
C18	C20	1.507336
C20	H42	1.093107
C20	H41	1.093825
C21	C22	1.461215
C21	H44	1.092507
C21	H43	1.090282
C22	C23	1.200840
C23	H45	1.067196

Solvation input


CPCM Dielectric	-0.04133891Eh
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	-1071.54217306	Eh
Nuclear Repulsion	2040.26769220	Eh
Electronic Energy	-3111.80986527	Eh
One Electron Energy	-5512.60633719	Eh
Two Electron Energy	2400.79647192	Eh
Potential Energy	-2138.41856350	Eh
Kinetic Energy	1066.87639044	Eh
Virial Ratio	2.00437331
Dispersion correction	-0.025562098	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.18519	-16.76673	-1.58154
y	-18.15556	16.48166	-1.67390
z	9.27275	-7.87531	1.39744
μ [Debye]			6.84685

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54217306	Eh
Final Single Point Energy	-1071.56773516
CPCM Dielectric	-0.04133891	Eh
Nuclear Repulsion	2040.2676922	Eh
Dispersion correction	-0.025562098	Eh

Report data

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