Imiprothrin_RS_CONF42_octanol

Title:	Imiprothrin_RS_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418401
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_CONF42_octanol
O	0.456543	0.900647	-0.535318
O	1.992353	1.314129	1.039381
O	-1.625795	-0.131606	1.858263
O	-2.503646	2.188550	-1.962872
N	-1.764909	1.212927	0.004042
N	-3.793087	0.740346	-0.719545
C	3.928855	-0.272630	-0.814204
C	3.315356	-1.289210	0.082113
C	2.415532	-0.308050	-0.678765
C	4.444508	-0.753433	-2.150764
C	4.738239	0.870976	-0.255412
C	3.448389	-1.252199	1.559184
C	1.650145	0.711127	0.052287
C	2.606535	-1.845915	2.408859
C	2.819235	-1.787418	3.890159
C	1.375005	-2.575595	1.968623
C	-0.466271	1.798700	0.061594
C	-2.228518	0.289388	0.902762
C	-2.691295	1.456081	-1.019103
C	-3.618977	-0.075042	0.453880
C	-4.980232	0.706089	-1.532986
C	-5.096462	-0.526119	-2.310079
C	-5.193194	-1.542742	-2.941769
H	3.249912	-2.289735	-0.337681
H	1.885773	-0.728148	-1.525598
H	5.474874	-1.103882	-2.060189
H	3.848930	-1.577381	-2.546292
H	4.431719	0.051029	-2.888965
H	5.784842	0.570192	-0.174117
H	4.698289	1.730321	-0.927538
H	4.418314	1.206692	0.726851
H	4.301878	-0.718480	1.966321
H	3.691092	-1.190731	4.158558
H	1.948763	-1.356934	4.392518
H	2.952750	-2.788307	4.309372
H	1.348267	-2.770952	0.897824
H	1.279461	-3.532881	2.486427
H	0.480191	-1.999202	2.218819
H	-0.212113	2.006160	1.099157
H	-0.471069	2.734102	-0.495566
H	-3.677812	-1.144573	0.233094
H	-4.349159	0.156533	1.233424
H	-4.975108	1.567836	-2.201058
H	-5.856652	0.816127	-0.890129
H	-5.289824	-2.445845	-3.502020

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	1.419292
O1	C13	1.343832
O2	C13	1.206264
O3	C18	1.205609
O4	C19	1.209307
N5	C17	1.425799
N5	C19	1.401478
N5	C18	1.369509
N6	C21	1.439504
N6	C19	1.347575
N6	C20	1.439478
C7	C9	1.519784
C7	C11	1.508372
C7	C10	1.511113
C7	C8	1.487683
C8	C12	1.483511
C8	H24	1.086996
C8	C9	1.533393
C9	H25	1.083630
C9	C13	1.469345
C10	H27	1.090892
C10	H26	1.092095
C10	H28	1.091908
C11	H29	1.091997
C11	H30	1.091707
C11	H31	1.086231
C12	C14	1.335352
C12	H32	1.085845
C14	C16	1.497634
C14	C15	1.497636
C15	H33	1.090050
C15	H35	1.093318
C15	H34	1.093345
C16	H36	1.088802
C16	H38	1.093398
C16	H37	1.092541
C17	H39	1.088197
C17	H40	1.088773
C18	C20	1.505882
C20	H41	1.093666
C20	H42	1.092923
C21	H43	1.090392
C21	H44	1.092468
C21	C22	1.461410
C22	C23	1.200796
C23	H45	1.067152

Solvation input


CPCM Dielectric	-0.04143738Eh
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	-1071.54464460	Eh
Nuclear Repulsion	1949.93856384	Eh
Electronic Energy	-3021.48320844	Eh
One Electron Energy	-5332.81667778	Eh
Two Electron Energy	2311.33346934	Eh
Potential Energy	-2138.41687703	Eh
Kinetic Energy	1066.87223243	Eh
Virial Ratio	2.00437954
Dispersion correction	-0.021459343	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.48823	-25.17538	-1.68715
y	-12.33063	11.23838	-1.09225
z	5.87781	-6.35050	-0.47269
μ [Debye]			5.24801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.5446446	Eh
Final Single Point Energy	-1071.56610394
CPCM Dielectric	-0.04143738	Eh
Nuclear Repulsion	1949.93856384	Eh
Dispersion correction	-0.021459343	Eh

Report data

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