Imiprothrin_RR_CONF71_water

Title:	Imiprothrin_RR_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460705
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_CONF71_water
O	0.398235	1.521237	1.615123
O	0.054508	-0.666212	1.293916
O	2.110819	2.668141	-0.615601
O	3.080063	-1.266745	1.472443
N	2.483259	0.853628	0.740867
N	3.607705	-0.475719	-0.622254
C	-2.077807	0.866114	-0.602778
C	-2.716873	-0.087784	0.369674
C	-1.705783	0.905294	0.871304
C	-2.881376	2.032541	-1.119325
C	-1.093653	0.323205	-1.609934
C	-4.131924	0.059419	0.784670
C	-0.361112	0.466883	1.281944
C	-5.130501	-0.766901	0.460548
C	-6.525856	-0.520494	0.949283
C	-4.969928	-1.983397	-0.398151
C	1.768509	1.301432	1.901324
C	2.544271	1.555270	-0.434462
C	3.058035	-0.416375	0.610987
C	3.230011	0.659593	-1.428015
C	4.021867	-1.726971	-1.212628
C	2.908732	-2.460411	-1.812142
C	1.985760	-3.048423	-2.308034
H	-2.353829	-1.107746	0.290696
H	-2.082349	1.768433	1.411216
H	-3.508354	1.721079	-1.957100
H	-3.533345	2.462333	-0.360288
H	-2.222009	2.824748	-1.477429
H	-1.617540	0.053124	-2.528531
H	-0.345961	1.076095	-1.869611
H	-0.570690	-0.567393	-1.264075
H	-4.365636	0.923832	1.400010
H	-7.220020	-0.407164	0.112559
H	-6.889826	-1.366754	1.537842
H	-6.594003	0.374079	1.568065
H	-3.951824	-2.137587	-0.750701
H	-5.279343	-2.882704	0.140515
H	-5.616189	-1.915617	-1.277114
H	2.148543	2.265913	2.226910
H	1.909408	0.578457	2.703347
H	2.529476	0.390046	-2.224591
H	4.091460	1.154625	-1.878478
H	4.509350	-2.337357	-0.452309
H	4.778329	-1.518234	-1.970067
H	1.171374	-3.580164	-2.747120

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	1.341372
O1	C17	1.416995
O2	C13	1.206975
O3	C18	1.207963
O4	C19	1.210670
N5	C17	1.434593
N5	C18	1.370191
N5	C19	1.400051
N6	C21	1.444196
N6	C19	1.351496
N6	C20	1.442511
C7	C11	1.509196
C7	C10	1.507679
C7	C9	1.520807
C7	C8	1.504656
C8	C12	1.481978
C8	H24	1.085523
C8	C9	1.503376
C9	H25	1.085503
C9	C13	1.472742
C10	H27	1.089000
C10	H28	1.091144
C10	H26	1.091777
C11	H31	1.089162
C11	H29	1.091431
C11	H30	1.092391
C12	H32	1.086496
C12	C14	1.336045
C14	C15	1.498864
C14	C16	1.497668
C15	H34	1.093175
C15	H33	1.093076
C15	H35	1.089861
C16	H37	1.093001
C16	H36	1.088394
C16	H38	1.093080
C17	H40	1.088938
C17	H39	1.086580
C18	C20	1.503205
C20	H42	1.090902
C20	H41	1.094504
C21	H43	1.090090
C21	H44	1.090651
C21	C22	1.461650
C22	C23	1.201476
C23	H45	1.067131

Solvation input


CPCM Dielectric	-0.05557900Eh
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	-1071.53952858	Eh
Nuclear Repulsion	1993.43826113	Eh
Electronic Energy	-3064.97778971	Eh
One Electron Energy	-5419.88694716	Eh
Two Electron Energy	2354.90915744	Eh
Potential Energy	-2138.40592270	Eh
Kinetic Energy	1066.86639412	Eh
Virial Ratio	2.00438024
Dispersion correction	-0.023301622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.42243	32.57744	0.15502
y	-2.38162	2.82144	0.43981
z	-9.25652	7.54532	-1.71120
μ [Debye]			4.50814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53952858	Eh
Final Single Point Energy	-1071.56283021
CPCM Dielectric	-0.055579	Eh
Nuclear Repulsion	1993.43826113	Eh
Dispersion correction	-0.023301622	Eh

Report data

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