Imiprothrin_RR_CONF151_water

Title:	Imiprothrin_RR_CONF151_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460647
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_CONF151_water
O	0.545631	1.744138	1.304743
O	0.326880	1.642349	-0.919043
O	3.428561	1.897766	-1.314425
O	2.050515	-0.661710	2.191147
N	2.651066	0.923058	0.620812
N	3.315939	-1.173521	0.332416
C	-2.740256	1.510096	-0.337069
C	-2.231964	0.107130	-0.376314
C	-1.532952	1.123661	0.504653
C	-3.994290	1.804578	0.448628
C	-2.594824	2.377377	-1.562437
C	-2.942134	-1.027077	0.270945
C	-0.159388	1.530624	0.181672
C	-3.995849	-1.656555	-0.254133
C	-4.653401	-2.800508	0.454381
C	-4.607226	-1.282101	-1.568477
C	1.930801	2.021603	1.197569
C	3.254294	0.932509	-0.612459
C	2.611639	-0.363204	1.159920
C	3.657794	-0.487074	-0.892136
C	3.103570	-2.605048	0.342306
C	1.877249	-2.981043	-0.358587
C	0.872645	-3.255928	-0.957502
H	-1.684102	-0.141048	-1.282628
H	-1.731956	1.034192	1.566798
H	-4.034787	2.860626	0.721479
H	-4.879697	1.584395	-0.151617
H	-4.061229	1.220109	1.365330
H	-3.518571	2.333394	-2.142751
H	-2.429745	3.421768	-1.291530
H	-1.786379	2.065039	-2.218727
H	-2.561979	-1.361420	1.232125
H	-4.168353	-3.030188	1.402966
H	-5.704765	-2.580002	0.656153
H	-4.640329	-3.703876	-0.160485
H	-4.112923	-0.438689	-2.048266
H	-4.577084	-2.127029	-2.261461
H	-5.662706	-1.027692	-1.443711
H	2.123689	2.912538	0.601587
H	2.264142	2.200856	2.215961
H	3.090157	-0.861585	-1.750137
H	4.720735	-0.557565	-1.126249
H	3.076068	-2.957573	1.372863
H	3.963436	-3.085690	-0.124862
H	-0.021696	-3.509396	-1.482117

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	1.416746
O1	C13	1.343104
O2	C13	1.208517
O3	C18	1.206170
O4	C19	1.211361
N5	C19	1.395228
N5	C17	1.434654
N5	C18	1.372928
N6	C19	1.355513
N6	C21	1.447228
N6	C20	1.444854
C7	C8	1.492721
C7	C11	1.508262
C7	C10	1.508854
C7	C9	1.521647
C8	H24	1.087727
C8	C12	1.486510
C8	C9	1.515934
C9	C13	1.468541
C9	H25	1.084324
C10	H27	1.092117
C10	H26	1.091478
C10	H28	1.089232
C11	H30	1.091510
C11	H31	1.087132
C11	H29	1.091791
C12	H32	1.086356
C12	C14	1.335015
C14	C16	1.497163
C14	C15	1.497663
C15	H35	1.092843
C15	H33	1.089880
C15	H34	1.093024
C16	H37	1.093178
C16	H38	1.092853
C16	H36	1.088980
C17	H39	1.089112
C17	H40	1.086448
C18	C20	1.502081
C20	H41	1.094822
C20	H42	1.090698
C21	C22	1.461672
C21	H44	1.090244
C21	H43	1.089531
C22	C23	1.201453
C23	H45	1.067386

Solvation input


CPCM Dielectric	-0.05118669Eh
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	-1071.53778933	Eh
Nuclear Repulsion	2002.83574699	Eh
Electronic Energy	-3074.37353632	Eh
One Electron Energy	-5438.80731992	Eh
Two Electron Energy	2364.43378360	Eh
Potential Energy	-2138.41643855	Eh
Kinetic Energy	1066.87864922	Eh
Virial Ratio	2.00436708
Dispersion correction	-0.023061231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.14069	33.82001	-0.32068
y	-5.58572	4.21994	-1.36578
z	-5.85573	5.74346	-0.11227
μ [Debye]			3.57734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53778933	Eh
Final Single Point Energy	-1071.56085056
CPCM Dielectric	-0.05118669	Eh
Nuclear Repulsion	2002.83574699	Eh
Dispersion correction	-0.023061231	Eh

Report data

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