Imiprothrin_RR_CONF12_water

Title:	Imiprothrin_RR_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460633
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_CONF12_water
O	0.340684	2.013495	0.886808
O	0.274340	0.000852	1.860904
O	3.372300	-0.078916	2.137950
O	1.872343	1.851187	-1.707753
N	2.497516	1.168552	0.410200
N	3.308191	0.083911	-1.340400
C	-2.061812	0.113355	-0.434758
C	-2.532245	-0.333526	0.921940
C	-1.686539	0.899165	0.810871
C	-3.044418	0.768974	-1.369906
C	-1.012578	-0.705544	-1.143408
C	-3.951681	-0.214042	1.342115
C	-0.284263	0.889859	1.265415
C	-4.867732	-1.174094	1.191346
C	-6.274225	-0.995638	1.674247
C	-4.578759	-2.489344	0.536361
C	1.729229	2.134825	1.140828
C	3.201417	0.127425	0.961494
C	2.492510	1.100848	-0.985217
C	3.721276	-0.684049	-0.191255
C	3.306424	-0.479531	-2.670164
C	2.300900	-1.525718	-2.838016
C	1.473759	-2.387836	-2.963948
H	-2.010772	-1.209171	1.299081
H	-2.183822	1.859286	0.910290
H	-3.614757	0.013500	-1.914929
H	-3.756092	1.407340	-0.847177
H	-2.523233	1.384004	-2.105789
H	-1.490500	-1.462847	-1.768094
H	-0.407533	-0.077499	-1.799951
H	-0.341380	-1.227007	-0.461645
H	-4.250817	0.718931	1.811437
H	-6.987773	-1.105092	0.853664
H	-6.534479	-1.758947	2.412017
H	-6.431104	-0.018684	2.131108
H	-5.254991	-2.651141	-0.306560
H	-3.558827	-2.569847	0.163833
H	-4.750443	-3.316377	1.229856
H	1.989023	3.140655	0.822327
H	1.960490	2.030597	2.200111
H	4.804974	-0.798029	-0.134254
H	3.267914	-1.679946	-0.172314
H	4.297202	-0.885232	-2.878008
H	3.143098	0.318858	-3.393280
H	0.746417	-3.161195	-3.068917

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	1.416794
O1	C13	1.340321
O2	C13	1.207053
O3	C18	1.206576
O4	C19	1.212301
N5	C19	1.397067
N5	C18	1.372351
N5	C17	1.434491
N6	C19	1.351167
N6	C21	1.444210
N6	C20	1.442545
C7	C8	1.503875
C7	C9	1.519842
C7	C10	1.506603
C7	C11	1.507870
C8	C9	1.499027
C8	C12	1.485134
C8	H24	1.086703
C9	H25	1.085821
C9	C13	1.474135
C10	H28	1.091522
C10	H27	1.089604
C10	H26	1.092281
C11	H30	1.091590
C11	H29	1.091856
C11	H31	1.089601
C12	H32	1.086363
C12	C14	1.335508
C14	C15	1.497752
C14	C16	1.497462
C15	H33	1.092926
C15	H34	1.093013
C15	H35	1.089850
C16	H37	1.088815
C16	H36	1.092696
C16	H38	1.092883
C17	H40	1.089232
C17	H39	1.086568
C18	C20	1.502522
C20	H41	1.091165
C20	H42	1.094398
C21	C22	1.460740
C21	H43	1.090612
C21	H44	1.089494
C22	C23	1.201361
C23	H45	1.066831

Solvation input


CPCM Dielectric	-0.05276125Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1071.53938394	Eh
Nuclear Repulsion	2007.77627852	Eh
Electronic Energy	-3079.31566246	Eh
One Electron Energy	-5448.50010185	Eh
Two Electron Energy	2369.18443940	Eh
Potential Energy	-2138.42349964	Eh
Kinetic Energy	1066.88411570	Eh
Virial Ratio	2.00436342
Dispersion correction	-0.024583905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.41049	31.58120	0.17070
y	-10.78825	10.17023	-0.61802
z	-4.64574	3.09840	-1.54734
μ [Debye]			4.25730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53938394	Eh
Final Single Point Energy	-1071.56396784
CPCM Dielectric	-0.05276125	Eh
Nuclear Repulsion	2007.77627852	Eh
Dispersion correction	-0.024583905	Eh

Report data

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