Imiprothrin_RR_CONF155_octanol

Title:	Imiprothrin_RR_CONF155_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418631
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_CONF155_octanol
O	0.422677	1.534911	1.173635
O	-0.150376	1.744509	-0.977838
O	2.860869	1.508809	-1.871977
O	1.940688	-1.076268	1.767549
N	2.265800	0.506753	0.113742
N	2.608758	-1.620114	-0.369615
C	-3.039408	2.163422	0.163385
C	-2.880428	0.711534	-0.165946
C	-1.835194	1.408767	0.696985
C	-4.050034	2.593089	1.200647
C	-2.890614	3.169767	-0.951771
C	-3.702854	-0.348948	0.445235
C	-0.471533	1.586885	0.174242
C	-4.180055	-1.444027	-0.156333
C	-4.997211	-2.438990	0.612970
C	-3.973152	-1.797425	-1.597088
C	1.800614	1.635859	0.860916
C	2.709498	0.532112	-1.184245
C	2.245897	-0.793038	0.631908
C	2.996995	-0.900384	-1.554799
C	2.841559	-3.030486	-0.195486
C	4.257492	-3.348884	-0.019312
C	5.425743	-3.597047	0.107236
H	-2.551802	0.529173	-1.183540
H	-1.877169	1.180564	1.756053
H	-5.048171	2.650211	0.761206
H	-4.102132	1.920321	2.055748
H	-3.801514	3.585190	1.582747
H	-3.875430	3.397253	-1.365297
H	-2.466838	4.106485	-0.583793
H	-2.269622	2.818162	-1.772008
H	-3.930134	-0.221871	1.499577
H	-5.134773	-2.144832	1.653592
H	-5.986842	-2.567032	0.165786
H	-4.525688	-3.425649	0.602667
H	-4.933967	-1.874304	-2.113550
H	-3.361636	-1.083899	-2.146227
H	-3.498993	-2.778529	-1.687343
H	2.027011	2.541394	0.298618
H	2.304259	1.683290	1.823300
H	2.415729	-1.196793	-2.431147
H	4.059224	-1.020873	-1.788014
H	2.452822	-3.564620	-1.065108
H	2.269423	-3.379706	0.664790
H	6.459609	-3.824363	0.242999

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	1.416578
O1	C13	1.342050
O2	C13	1.206348
O3	C18	1.204087
O4	C19	1.209567
N5	C19	1.399410
N5	C18	1.371963
N5	C17	1.431624
N6	C19	1.348618
N6	C21	1.440023
N6	C20	1.439931
C7	C10	1.510593
C7	C8	1.497235
C7	C11	1.509451
C7	C9	1.518013
C8	H24	1.084780
C8	C12	1.474635
C8	C9	1.524237
C9	H25	1.084188
C9	C13	1.471244
C10	H28	1.091800
C10	H26	1.092085
C10	H27	1.089279
C11	H29	1.092070
C11	H30	1.091987
C11	H31	1.087219
C12	H32	1.086021
C12	C14	1.337461
C14	C16	1.497823
C14	C15	1.499841
C15	H34	1.093498
C15	H35	1.093589
C15	H33	1.090113
C16	H37	1.088405
C16	H38	1.093407
C16	H36	1.093530
C17	H39	1.089692
C17	H40	1.087240
C18	C20	1.507319
C20	H42	1.094183
C20	H41	1.092572
C21	C22	1.461944
C21	H44	1.090582
C21	H43	1.092089
C22	C23	1.201004
C23	H45	1.067231

Solvation input


CPCM Dielectric	-0.04327215Eh
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	-1071.54776325	Eh
Nuclear Repulsion	1947.57846335	Eh
Electronic Energy	-3019.12622660	Eh
One Electron Energy	-5327.83912190	Eh
Two Electron Energy	2308.71289530	Eh
Potential Energy	-2138.41123867	Eh
Kinetic Energy	1066.86347542	Eh
Virial Ratio	2.00439071
Dispersion correction	-0.020527364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.87789	32.54743	-0.33046
y	-2.08478	0.74838	-1.33640
z	-1.77733	1.63537	-0.14196
μ [Debye]			3.51773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54776325	Eh
Final Single Point Energy	-1071.56829061
CPCM Dielectric	-0.04327215	Eh
Nuclear Repulsion	1947.57846335	Eh
Dispersion correction	-0.020527364	Eh

Report data

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