Imiprothrin_RS_CONF24_octanol

Title:	Imiprothrin_RS_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460769
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_RS_CONF24_octanol
O	1.000820	1.150087	-0.330187
O	2.255600	2.144513	-1.876864
O	-1.021781	2.029212	2.147402
O	-1.987446	0.412356	-2.001280
N	-1.251812	1.436089	-0.059470
N	-3.095573	0.228141	0.011624
C	3.693223	0.067605	0.714707
C	2.962241	-1.020901	0.006562
C	3.175862	0.318682	-0.695298
C	5.194826	-0.054442	0.821501
C	3.079596	0.766490	1.903308
C	1.640150	-1.526069	0.457287
C	2.122142	1.291397	-1.029159
C	0.743151	-2.127917	-0.325534
C	-0.558787	-2.633778	0.216314
C	0.924963	-2.299636	-1.801646
C	-0.076784	2.037149	-0.594122
C	-1.615750	1.468624	1.261114
C	-2.121374	0.642244	-0.820687
C	-2.889738	0.671312	1.365290
C	-4.212927	-0.587498	-0.389855
C	-4.229761	-1.876846	0.296129
C	-4.246181	-2.924098	0.883885
H	3.603628	-1.787698	-0.421684
H	3.946136	0.319188	-1.458242
H	5.624387	-0.568477	-0.039361
H	5.666324	0.927914	0.891580
H	5.470645	-0.618863	1.714826
H	3.457872	1.787598	1.983401
H	1.994263	0.819397	1.885486
H	3.361814	0.243580	2.819663
H	1.408498	-1.414426	1.512811
H	-1.397970	-2.232866	-0.356158
H	-0.628304	-3.721786	0.129542
H	-0.703660	-2.371635	1.264641
H	0.723218	-3.329602	-2.106166
H	0.209620	-1.673282	-2.342686
H	1.923070	-2.038077	-2.149231
H	0.096749	2.997849	-0.109443
H	-0.214023	2.196601	-1.662087
H	-2.762379	-0.160603	2.063207
H	-3.707960	1.300652	1.726205
H	-4.164281	-0.737782	-1.468374
H	-5.148062	-0.058226	-0.188200
H	-4.264945	-3.858831	1.397560

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	1.328869
O1	C17	1.420483
O2	C13	1.210050
O3	C18	1.205224
O4	C19	1.210200
N5	C18	1.370201
N5	C19	1.402063
N5	C17	1.424014
N6	C20	1.439160
N6	C19	1.346583
N6	C21	1.440463
C7	C9	1.522766
C7	C11	1.509222
C7	C8	1.490184
C7	C10	1.510335
C8	C12	1.485353
C8	H24	1.087543
C8	C9	1.527326
C9	H25	1.084161
C9	C13	1.472401
C10	H26	1.090797
C10	H28	1.092097
C10	H27	1.091900
C11	H31	1.092149
C11	H30	1.086768
C11	H29	1.091865
C12	H32	1.086397
C12	C14	1.334030
C14	C16	1.497147
C14	C15	1.498178
C15	H35	1.090274
C15	H33	1.092100
C15	H34	1.093674
C16	H37	1.093965
C16	H38	1.088782
C16	H36	1.092824
C17	H40	1.088489
C17	H39	1.089941
C18	C20	1.506521
C20	H42	1.093534
C20	H41	1.093339
C21	H43	1.090025
C21	H44	1.093285
C21	C22	1.460574
C22	C23	1.201026
C23	H45	1.066743

Solvation input


CPCM Dielectric	-0.04059767Eh
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	-1071.54195754	Eh
Nuclear Repulsion	2059.28370186	Eh
Electronic Energy	-3130.82565940	Eh
One Electron Energy	-5550.71579969	Eh
Two Electron Energy	2419.89014030	Eh
Potential Energy	-2138.41889210	Eh
Kinetic Energy	1066.87693457	Eh
Virial Ratio	2.00437260
Dispersion correction	-0.026465709	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.53081	-15.18430	-1.65350
y	-13.50605	12.20958	-1.29648
z	4.82350	-3.46203	1.36147
μ [Debye]			6.36389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54195754	Eh
Final Single Point Energy	-1071.56842324
CPCM Dielectric	-0.04059767	Eh
Nuclear Repulsion	2059.28370186	Eh
Dispersion correction	-0.026465709	Eh

Report data

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