Imiprothrin_RR_CONF138_octanol

Title:	Imiprothrin_RR_CONF138_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411824
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_CONF138_octanol
O	0.385296	1.426578	0.255491
O	-0.646665	1.024174	2.205233
O	3.601423	2.551357	-1.103520
O	2.046907	-1.111595	1.112567
N	2.637009	0.935896	0.219627
N	3.776744	-0.852720	-0.391064
C	-2.298864	-0.851295	0.253215
C	-3.128825	0.313336	0.709141
C	-1.757126	0.566563	0.134448
C	-2.645657	-1.534050	-1.046566
C	-1.743486	-1.798371	1.288095
C	-4.318442	0.771652	-0.046109
C	-0.652921	1.016494	0.999868
C	-5.587000	0.687744	0.365439
C	-6.710505	1.193311	-0.488691
C	-6.011356	0.090165	1.672058
C	1.627889	1.698282	0.883655
C	3.508965	1.411163	-0.724975
C	2.753016	-0.448555	0.386939
C	4.319669	0.224302	-1.178144
C	4.132328	-2.232906	-0.599067
C	3.651750	-2.741662	-1.882561
C	3.266617	-3.142161	-2.947136
H	-3.187702	0.417647	1.788158
H	-1.716964	0.951256	-0.879374
H	-1.783779	-2.079720	-1.435683
H	-3.451768	-2.255291	-0.895049
H	-2.968829	-0.835804	-1.817898
H	-1.602085	-1.337698	2.263677
H	-2.432427	-2.634643	1.422795
H	-0.784965	-2.212877	0.968779
H	-4.129453	1.209109	-1.022594
H	-7.290215	1.958306	0.035192
H	-6.356296	1.624437	-1.425156
H	-7.411209	0.389805	-0.731974
H	-5.182870	-0.272320	2.278173
H	-6.571024	0.815191	2.268959
H	-6.686700	-0.753164	1.503369
H	1.859363	2.755910	0.773643
H	1.608198	1.447262	1.942032
H	4.184305	0.065948	-2.252114
H	5.383106	0.386045	-0.984922
H	3.723360	-2.829130	0.217236
H	5.218422	-2.336398	-0.547173
H	2.915768	-3.505510	-3.887402

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	1.341701
O1	C17	1.418609
O2	C13	1.205406
O3	C18	1.204943
O4	C19	1.210268
N5	C18	1.370569
N5	C17	1.428457
N5	C19	1.399341
N6	C20	1.440222
N6	C19	1.347834
N6	C21	1.440354
C7	C8	1.501023
C7	C10	1.508592
C7	C11	1.508766
C7	C9	1.522467
C8	H24	1.085645
C8	C9	1.508627
C8	C12	1.481771
C9	H25	1.085098
C9	C13	1.473315
C10	H26	1.091788
C10	H28	1.089468
C10	H27	1.092228
C11	H29	1.088106
C11	H30	1.091849
C11	H31	1.092035
C12	H32	1.086558
C12	C14	1.336283
C14	C15	1.499133
C14	C16	1.498143
C15	H35	1.093524
C15	H33	1.093496
C15	H34	1.090092
C16	H36	1.088650
C16	H38	1.093503
C16	H37	1.093244
C17	H39	1.088237
C17	H40	1.087916
C18	C20	1.507064
C20	H42	1.092883
C20	H41	1.093989
C21	H44	1.092247
C21	C22	1.461898
C21	H43	1.090453
C22	C23	1.200853
C23	H45	1.067341

Solvation input


CPCM Dielectric	-0.04100797Eh
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	-1071.54753537	Eh
Nuclear Repulsion	1927.78276571	Eh
Electronic Energy	-2999.33030108	Eh
One Electron Energy	-5288.25199063	Eh
Two Electron Energy	2288.92168955	Eh
Potential Energy	-2138.41082392	Eh
Kinetic Energy	1066.86328856	Eh
Virial Ratio	2.00439067
Dispersion correction	-0.020924660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.26983	35.19068	0.92085
y	-8.21629	7.08267	-1.13362
z	-1.00792	-0.43308	-1.44100
μ [Debye]			5.21506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54753537	Eh
Final Single Point Energy	-1071.56846003
CPCM Dielectric	-0.04100797	Eh
Nuclear Repulsion	1927.78276571	Eh
Dispersion correction	-0.020924660	Eh

Report data

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