Imiprothrin_RR_CONF316_octanol

Title:	Imiprothrin_RR_CONF316_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460602
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_RR_CONF316_octanol
O	0.064797	1.042011	0.592499
O	-0.240758	2.864799	1.834481
O	1.805072	1.047415	-2.213073
O	2.596496	-1.212994	1.664045
N	2.082758	0.201847	-0.095609
N	2.994766	-1.758542	-0.538702
C	-2.810366	1.918341	-0.367784
C	-2.764726	0.566534	0.287632
C	-2.150330	1.752338	0.991126
C	-4.109727	2.685338	-0.387766
C	-1.969081	2.155412	-1.597887
C	-3.970963	-0.056935	0.878606
C	-0.702042	1.952761	1.188834
C	-4.552778	-1.189030	0.471475
C	-5.768144	-1.723018	1.168183
C	-4.080239	-2.014407	-0.686026
C	1.473033	1.248398	0.651097
C	2.189998	0.186886	-1.462434
C	2.575174	-0.978308	0.478231
C	2.878415	-1.104055	-1.816126
C	3.730772	-2.983040	-0.355485
C	5.169117	-2.798809	-0.539593
C	6.347517	-2.643463	-0.711988
H	-2.058387	-0.121346	-0.164529
H	-2.722132	2.168370	1.814670
H	-4.736121	2.352283	-1.218264
H	-4.686392	2.565620	0.528858
H	-3.923352	3.752645	-0.523164
H	-1.649376	3.198054	-1.659112
H	-1.078869	1.530879	-1.644847
H	-2.557395	1.942459	-2.492825
H	-4.415043	0.465085	1.721681
H	-6.074843	-1.095134	2.005025
H	-6.613601	-1.801335	0.479212
H	-5.590752	-2.731143	1.552835
H	-4.876517	-2.120696	-1.427704
H	-3.213353	-1.598393	-1.196175
H	-3.824849	-3.027597	-0.363943
H	1.740785	2.210562	0.214250
H	1.832663	1.209764	1.678536
H	2.283652	-1.681146	-2.527620
H	3.852233	-0.895336	-2.270452
H	3.364272	-3.729760	-1.063229
H	3.526496	-3.372357	0.642237
H	7.395696	-2.502502	-0.854544

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	1.424485
O1	C13	1.331587
O2	C13	1.208907
O3	C18	1.205047
O4	C19	1.209002
N5	C18	1.371107
N5	C17	1.422886
N5	C19	1.401618
N6	C21	1.440371
N6	C19	1.348694
N6	C20	1.440036
C7	C8	1.503009
C7	C9	1.519816
C7	C11	1.509012
C7	C10	1.508981
C8	C9	1.509476
C8	H24	1.084686
C8	C12	1.480869
C9	H25	1.085479
C9	C13	1.475397
C10	H28	1.091885
C10	H26	1.092255
C10	H27	1.089529
C11	H29	1.092274
C11	H31	1.091960
C11	H30	1.088450
C12	H32	1.086502
C12	C14	1.336377
C14	C15	1.499220
C14	C16	1.498115
C15	H35	1.093499
C15	H33	1.090233
C15	H34	1.093441
C16	H38	1.093396
C16	H36	1.093363
C16	H37	1.088490
C17	H40	1.089246
C17	H39	1.090085
C18	C20	1.505173
C20	H42	1.094668
C20	H41	1.092246
C21	C22	1.461736
C21	H44	1.090296
C21	H43	1.092161
C22	C23	1.201032
C23	H45	1.067179

Solvation input


CPCM Dielectric	-0.04164624Eh
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	-1071.54720773	Eh
Nuclear Repulsion	1927.12187376	Eh
Electronic Energy	-2998.66908149	Eh
One Electron Energy	-5286.07999828	Eh
Two Electron Energy	2287.41091679	Eh
Potential Energy	-2138.40921837	Eh
Kinetic Energy	1066.86201063	Eh
Virial Ratio	2.00439157
Dispersion correction	-0.020916265	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.97187	32.05981	0.08794
y	-2.92800	0.88114	-2.04686
z	-5.84487	4.01086	-1.83401
μ [Debye]			6.98923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54720773	Eh
Final Single Point Energy	-1071.568124
CPCM Dielectric	-0.04164624	Eh
Nuclear Repulsion	1927.12187376	Eh
Dispersion correction	-0.020916265	Eh

Report data

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