Imiprothrin_RR_CONF120_water

Title:	Imiprothrin_RR_CONF120_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460634
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_CONF120_water
O	0.426234	1.740637	0.847330
O	-0.226773	0.959205	-1.143427
O	2.088632	-0.357484	2.432145
O	2.684635	0.428546	-2.016877
N	2.267320	0.373280	0.263784
N	2.749272	-1.515085	-0.784978
C	-3.052884	1.948297	-0.213509
C	-2.946084	0.485393	0.083450
C	-1.850585	1.425648	0.557799
C	-4.016478	2.792849	0.584246
C	-2.921886	2.405483	-1.645243
C	-3.793949	-0.183130	1.092830
C	-0.507324	1.340160	-0.031727
C	-4.577621	-1.246806	0.886589
C	-5.394373	-1.825122	2.003276
C	-4.737721	-1.947460	-0.427681
C	1.786906	1.711012	0.448100
C	2.328469	-0.558982	1.265860
C	2.581036	-0.187633	-0.980210
C	2.747392	-1.848739	0.619499
C	3.414016	-2.353440	-1.755936
C	4.866724	-2.358214	-1.592512
C	6.057574	-2.368149	-1.433975
H	-2.668466	-0.117721	-0.774855
H	-1.858437	1.659810	1.616373
H	-3.741063	3.846969	0.520572
H	-5.028073	2.690676	0.186870
H	-4.044792	2.522844	1.638892
H	-2.352322	1.719121	-2.267325
H	-3.917300	2.491115	-2.085096
H	-2.453420	3.389549	-1.704766
H	-3.774544	0.245068	2.091150
H	-5.147570	-2.877882	2.164469
H	-5.242105	-1.295266	2.943519
H	-6.460959	-1.792443	1.765484
H	-4.489860	-3.007731	-0.332557
H	-5.780159	-1.905101	-0.754342
H	-4.127095	-1.532716	-1.227136
H	1.953521	2.275218	-0.468141
H	2.328841	2.190508	1.258472
H	3.738359	-2.141826	0.979559
H	2.044865	-2.649688	0.855199
H	3.145843	-2.018747	-2.758230
H	3.029920	-3.370344	-1.658033
H	7.116865	-2.367732	-1.300968

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	1.418341
O1	C13	1.343374
O2	C13	1.208186
O3	C18	1.207619
O4	C19	1.210408
N5	C17	1.433282
N5	C19	1.400201
N5	C18	1.370039
N6	C20	1.443566
N6	C21	1.444812
N6	C19	1.352238
C7	C8	1.496556
C7	C11	1.508656
C7	C10	1.509369
C7	C9	1.521053
C8	H24	1.085129
C8	C12	1.478055
C8	C9	1.519607
C9	H25	1.084192
C9	C13	1.469421
C10	H26	1.091365
C10	H27	1.091637
C10	H28	1.089028
C11	H31	1.091508
C11	H29	1.087420
C11	H30	1.091628
C12	H32	1.086450
C12	C14	1.337193
C14	C15	1.499508
C14	C16	1.497950
C15	H34	1.089949
C15	H35	1.093261
C15	H33	1.093251
C16	H36	1.093004
C16	H37	1.093242
C16	H38	1.088120
C17	H40	1.086422
C17	H39	1.088846
C18	C20	1.502249
C20	H41	1.094330
C20	H42	1.091154
C21	C22	1.461879
C21	H43	1.090197
C21	H44	1.091425
C22	C23	1.201398
C23	H45	1.067609

Solvation input


CPCM Dielectric	-0.05284425Eh
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	-1071.54068643	Eh
Nuclear Repulsion	1941.33572623	Eh
Electronic Energy	-3012.87641266	Eh
One Electron Energy	-5315.61841213	Eh
Two Electron Energy	2302.74199946	Eh
Potential Energy	-2138.39564028	Eh
Kinetic Energy	1066.85495385	Eh
Virial Ratio	2.00439210
Dispersion correction	-0.020671732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.74039	34.35235	-0.38803
y	-1.43102	0.19389	-1.23714
z	1.37231	-0.75493	0.61738
μ [Debye]			3.65015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54068643	Eh
Final Single Point Energy	-1071.56135816
CPCM Dielectric	-0.05284425	Eh
Nuclear Repulsion	1941.33572623	Eh
Dispersion correction	-0.020671732	Eh

Report data

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