Imiprothrin_RR_CONF112_water

Title:	Imiprothrin_RR_CONF112_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460629
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_CONF112_water
O	0.467714	1.785797	0.844289
O	-0.138255	0.961408	-1.143475
O	2.098466	-0.309925	2.432439
O	2.792285	0.529343	-1.992663
N	2.333835	0.448657	0.279073
N	2.824967	-1.429046	-0.783354
C	-3.032534	1.724563	-0.240950
C	-2.794712	0.295735	0.126643
C	-1.788972	1.345907	0.551021
C	-4.071393	2.502892	0.528094
C	-2.943943	2.129460	-1.691048
C	-3.582378	-0.404369	1.173723
C	-0.441972	1.335056	-0.035341
C	-4.684692	-1.120568	0.938871
C	-5.410735	-1.818864	2.047362
C	-5.285650	-1.284130	-0.422844
C	1.834111	1.779660	0.463013
C	2.363567	-0.497277	1.269152
C	2.666607	-0.099852	-0.966148
C	2.784044	-1.782969	0.614952
C	3.480352	-2.267609	-1.759150
C	4.926752	-2.328112	-1.563938
C	6.113076	-2.377357	-1.378595
H	-2.466106	-0.324042	-0.703691
H	-1.817503	1.625749	1.598264
H	-3.891579	3.575690	0.439391
H	-5.067508	2.300134	0.128893
H	-4.082777	2.253196	1.588576
H	-3.943695	2.108707	-2.129175
H	-2.563457	3.147070	-1.797054
H	-2.317234	1.469067	-2.285283
H	-3.224721	-0.322732	2.196031
H	-6.446816	-1.477389	2.113284
H	-5.452308	-2.896558	1.869861
H	-4.938229	-1.655053	3.015607
H	-4.739532	-0.753512	-1.201320
H	-5.331999	-2.339547	-0.703132
H	-6.315949	-0.919599	-0.431166
H	2.004384	2.349392	-0.449109
H	2.357837	2.264295	1.282227
H	3.761966	-2.093484	0.995023
H	2.066079	-2.578375	0.820772
H	3.250674	-1.896052	-2.757258
H	3.058115	-3.271385	-1.699136
H	7.170272	-2.428094	-1.234897

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	1.418608
O1	C13	1.343296
O2	C13	1.208229
O3	C18	1.207732
O4	C19	1.210543
N5	C17	1.433571
N5	C19	1.400776
N5	C18	1.369647
N6	C20	1.442982
N6	C21	1.443917
N6	C19	1.351017
C7	C8	1.494401
C7	C11	1.508169
C7	C10	1.508792
C7	C9	1.522184
C8	H24	1.086996
C8	C12	1.485577
C8	C9	1.514751
C9	H25	1.084363
C9	C13	1.469131
C10	H26	1.091374
C10	H27	1.092116
C10	H28	1.089541
C11	H30	1.091575
C11	H31	1.087197
C11	H29	1.091737
C12	H32	1.086138
C12	C14	1.335362
C14	C15	1.497834
C14	C16	1.497388
C15	H35	1.089768
C15	H33	1.092893
C15	H34	1.093005
C16	H36	1.088956
C16	H38	1.092917
C16	H37	1.092984
C17	H40	1.086403
C17	H39	1.088831
C18	C20	1.502592
C20	H41	1.094169
C20	H42	1.091103
C21	C22	1.460767
C21	H43	1.089507
C21	H44	1.090620
C22	C23	1.201724
C23	H45	1.068123

Solvation input


CPCM Dielectric	-0.05176170Eh
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	-1071.53912097	Eh
Nuclear Repulsion	1946.82383297	Eh
Electronic Energy	-3018.36295395	Eh
One Electron Energy	-5326.58101742	Eh
Two Electron Energy	2308.21806347	Eh
Potential Energy	-2138.40971376	Eh
Kinetic Energy	1066.87059278	Eh
Virial Ratio	2.00437591
Dispersion correction	-0.021459177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.28795	35.75031	-0.53764
y	-1.54027	0.26128	-1.27899
z	1.15521	-0.57653	0.57867
μ [Debye]			3.82094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53912097	Eh
Final Single Point Energy	-1071.56058015
CPCM Dielectric	-0.0517617	Eh
Nuclear Repulsion	1946.82383297	Eh
Dispersion correction	-0.021459177	Eh

Report data

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