Imiprothrin_RR_CONF44_water

Title:	Imiprothrin_RR_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418488
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_CONF44_water
O	0.201911	1.052491	1.485283
O	-0.383224	-0.997379	0.804130
O	2.023515	2.377903	-0.577230
O	2.561443	-1.945860	0.760458
N	2.164582	0.313233	0.417376
N	2.737723	-0.950747	-1.307637
C	-2.305124	1.141552	-0.749797
C	-3.034033	0.044930	-0.038592
C	-1.961608	0.802430	0.693989
C	-2.993057	2.466201	-0.964179
C	-1.341073	0.781978	-1.854213
C	-4.461022	0.180376	0.356736
C	-0.671544	0.159979	0.994753
C	-4.987015	-0.248300	1.507080
C	-6.447791	-0.092528	1.801981
C	-4.192026	-0.918264	2.585249
C	1.546904	0.640951	1.669740
C	2.272860	1.197132	-0.625025
C	2.496171	-0.988703	0.022064
C	2.750557	0.403524	-1.807606
C	3.437827	-2.016408	-1.986677
C	4.890935	-1.891034	-1.885237
C	6.084532	-1.773992	-1.817952
H	-2.739592	-0.955621	-0.348095
H	-2.276735	1.541437	1.423404
H	-2.257320	3.265128	-1.071307
H	-3.592468	2.446115	-1.876573
H	-3.651973	2.732936	-0.137881
H	-1.872733	0.722904	-2.805717
H	-0.566539	1.544561	-1.958818
H	-0.849222	-0.178514	-1.700731
H	-5.123413	0.638010	-0.373427
H	-6.919771	-1.065099	1.963113
H	-6.602123	0.479894	2.720219
H	-6.979778	0.411551	0.995417
H	-4.253515	-0.353356	3.519055
H	-4.602374	-1.908369	2.799931
H	-3.140411	-1.042865	2.334515
H	2.045987	1.492135	2.124345
H	1.627497	-0.213625	2.339806
H	2.079813	0.536446	-2.658371
H	3.752150	0.731333	-2.101066
H	3.141508	-2.011278	-3.036769
H	3.110585	-2.973528	-1.580479
H	7.144360	-1.658678	-1.763735

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	1.341686
O1	C17	1.418589
O2	C13	1.207867
O3	C18	1.207757
O4	C19	1.210634
N5	C17	1.434343
N5	C18	1.370986
N5	C19	1.400450
N6	C19	1.351996
N6	C21	1.444602
N6	C20	1.443670
C7	C9	1.522342
C7	C10	1.507948
C7	C11	1.509444
C7	C8	1.496563
C8	C12	1.486919
C8	H24	1.087929
C8	C9	1.503521
C9	H25	1.085119
C9	C13	1.472232
C10	H26	1.091361
C10	H27	1.091861
C10	H28	1.089994
C11	H31	1.089963
C11	H29	1.091564
C11	H30	1.091961
C12	C14	1.335561
C12	H32	1.086889
C14	C15	1.498365
C14	C16	1.497768
C15	H34	1.092999
C15	H33	1.092988
C15	H35	1.089794
C16	H36	1.093113
C16	H38	1.088250
C16	H37	1.093061
C17	H39	1.086399
C17	H40	1.088937
C18	C20	1.502167
C20	H42	1.093968
C20	H41	1.091498
C21	H44	1.090029
C21	C22	1.462030
C21	H43	1.091112
C22	C23	1.201208
C23	H45	1.067461

Solvation input


CPCM Dielectric	-0.05189027Eh
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	-1071.53836097	Eh
Nuclear Repulsion	1990.24446105	Eh
Electronic Energy	-3061.78282201	Eh
One Electron Energy	-5413.18334486	Eh
Two Electron Energy	2351.40052285	Eh
Potential Energy	-2138.39957520	Eh
Kinetic Energy	1066.86121423	Eh
Virial Ratio	2.00438403
Dispersion correction	-0.023651600	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.37507	30.33675	-0.03832
y	3.81247	-3.12485	0.68762
z	-1.13274	-0.22935	-1.36209
μ [Debye]			3.87953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53836097	Eh
Final Single Point Energy	-1071.56201256
CPCM Dielectric	-0.05189027	Eh
Nuclear Repulsion	1990.24446105	Eh
Dispersion correction	-0.023651600	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License