Imiprothrin_RR_CONF310_water

Title:	Imiprothrin_RR_CONF310_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411686
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_RR_CONF310_water
O	-0.004542	0.404405	1.299923
O	-0.028917	2.473005	0.449103
O	3.043915	2.405938	0.258052
O	1.945091	-1.993614	0.733531
N	2.288733	0.293362	0.788247
N	3.507489	-0.941590	-0.591638
C	-2.017944	0.094368	-1.139154
C	-2.578945	-0.264193	0.196930
C	-1.878178	1.066007	0.025763
C	-2.945370	0.540851	-2.242622
C	-0.806067	-0.652073	-1.644238
C	-4.041404	-0.305952	0.458320
C	-0.561944	1.397907	0.596549
C	-4.604599	-0.148753	1.658889
C	-6.087276	-0.249854	1.844822
C	-3.820675	0.133505	2.903386
C	1.311661	0.574165	1.798172
C	3.026400	1.212734	0.082840
C	2.524752	-1.007454	0.332954
C	3.807204	0.428432	-0.935667
C	3.736088	-2.026842	-1.519740
C	2.721194	-2.087587	-2.569370
C	1.881982	-2.121820	-3.428286
H	-2.000388	-1.008250	0.736853
H	-2.513012	1.942005	-0.051885
H	-3.356753	-0.321271	-2.771442
H	-3.779884	1.137266	-1.874409
H	-2.404546	1.146504	-2.971846
H	-0.138848	0.006524	-2.203744
H	-0.233017	-1.122900	-0.848244
H	-1.122825	-1.448170	-2.320804
H	-4.686405	-0.509120	-0.391793
H	-6.608197	-0.430319	0.904676
H	-6.341701	-1.060290	2.532737
H	-6.489944	0.665473	2.285885
H	-3.990163	-0.645003	3.650462
H	-2.748315	0.203242	2.730987
H	-4.148474	1.071024	3.357814
H	1.480473	1.574505	2.191236
H	1.410977	-0.141236	2.609472
H	3.460695	0.689004	-1.940602
H	4.873202	0.649597	-0.869986
H	3.767290	-2.968086	-0.971055
H	4.723924	-1.896081	-1.962083
H	1.134927	-2.165029	-4.189468

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	C13	1.338835
O1	C17	1.417555
O2	C13	1.209005
O3	C18	1.206127
O4	C19	1.212015
N5	C17	1.432993
N5	C18	1.373680
N5	C19	1.398256
N6	C19	1.350918
N6	C21	1.446168
N6	C20	1.444003
C7	C9	1.523367
C7	C10	1.509009
C7	C8	1.492786
C7	C11	1.510275
C8	C12	1.486222
C8	H24	1.086216
C8	C9	1.513210
C9	C13	1.472558
C9	H25	1.084627
C10	H27	1.089819
C10	H28	1.091363
C10	H26	1.091852
C11	H31	1.091718
C11	H29	1.091778
C11	H30	1.087966
C12	C14	1.335390
C12	H32	1.086276
C14	C16	1.497658
C14	C15	1.497706
C15	H33	1.089863
C15	H34	1.093053
C15	H35	1.092933
C16	H37	1.088366
C16	H38	1.092199
C16	H36	1.092210
C17	H39	1.087969
C17	H40	1.086218
C18	C20	1.504042
C20	H41	1.094468
C20	H42	1.090679
C21	H43	1.089940
C21	C22	1.461309
C21	H44	1.090223
C22	C23	1.201327
C23	H45	1.067406

Solvation input


CPCM Dielectric	-0.05552702Eh
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	-1071.53851676	Eh
Nuclear Repulsion	2009.02929320	Eh
Electronic Energy	-3080.56780996	Eh
One Electron Energy	-5450.70759700	Eh
Two Electron Energy	2370.13978705	Eh
Potential Energy	-2138.40545033	Eh
Kinetic Energy	1066.86693357	Eh
Virial Ratio	2.00437879
Dispersion correction	-0.024383924	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.18602	28.69618	0.51016
y	-4.15931	2.71380	-1.44551
z	-2.25798	1.33965	-0.91833
μ [Debye]			4.54200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53851676	Eh
Final Single Point Energy	-1071.56290068
CPCM Dielectric	-0.05552702	Eh
Nuclear Repulsion	2009.0292932	Eh
Dispersion correction	-0.024383924	Eh

Report data

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