Imiprothrin_RR_CONF274_octanol

Title:	Imiprothrin_RR_CONF274_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418591
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_CONF274_octanol
O	-0.005970	0.719800	1.157466
O	-0.130582	2.956565	1.221753
O	1.924172	1.849990	-1.179482
O	2.488700	-1.965901	1.244183
N	2.071291	0.112675	0.311151
N	3.023835	-1.440955	-0.933558
C	-2.466095	1.108216	-0.734032
C	-2.822452	0.448099	0.565876
C	-2.051044	1.747121	0.582560
C	-3.541570	1.834237	-1.503714
C	-1.447523	0.447317	-1.630291
C	-4.210351	0.441524	1.086717
C	-0.645938	1.887076	1.008986
C	-5.005632	-0.628985	1.166568
C	-6.390745	-0.522638	1.729327
C	-4.608435	-2.002944	0.720959
C	1.389687	0.715484	1.413342
C	2.261083	0.727405	-0.897916
C	2.535314	-1.209027	0.302294
C	2.956189	-0.276735	-1.778157
C	3.760241	-2.625713	-1.293972
C	5.198934	-2.378801	-1.369304
C	6.375758	-2.151832	-1.446038
H	-2.238084	-0.438721	0.787190
H	-2.623921	2.632431	0.839201
H	-3.100461	2.564452	-2.185239
H	-4.121750	1.129912	-2.103975
H	-4.238071	2.366898	-0.857036
H	-1.961899	-0.176887	-2.364041
H	-0.867721	1.188506	-2.183910
H	-0.753964	-0.197797	-1.094569
H	-4.603446	1.395338	1.427547
H	-6.521143	-1.192323	2.583881
H	-6.625613	0.489660	2.058537
H	-7.139590	-0.818712	0.989776
H	-4.561295	-2.689653	1.570653
H	-5.355366	-2.413684	0.037004
H	-3.646167	-2.035676	0.213032
H	1.771493	1.720711	1.578360
H	1.566450	0.116567	2.303430
H	2.379768	-0.455977	-2.688941
H	3.945900	0.092361	-2.063792
H	3.401853	-2.995355	-2.257264
H	3.550643	-3.406510	-0.562620
H	7.422413	-1.953275	-1.508062

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	1.418926
O1	C13	1.339455
O2	C13	1.206096
O3	C18	1.205398
O4	C19	1.209209
N5	C18	1.369583
N5	C17	1.429261
N5	C19	1.400818
N6	C21	1.440779
N6	C19	1.348990
N6	C20	1.439907
C7	C11	1.509158
C7	C8	1.500835
C7	C10	1.508696
C7	C9	1.521145
C8	C9	1.510896
C8	H24	1.084857
C8	C12	1.482424
C9	H25	1.085277
C9	C13	1.475042
C10	H26	1.091910
C10	H28	1.089511
C10	H27	1.092243
C11	H30	1.091799
C11	H29	1.092063
C11	H31	1.088207
C12	C14	1.335978
C12	H32	1.086485
C14	C15	1.498848
C14	C16	1.498031
C15	H35	1.093327
C15	H33	1.093501
C15	H34	1.090087
C16	H38	1.088587
C16	H37	1.092890
C16	H36	1.093513
C17	H40	1.087292
C17	H39	1.087882
C18	C20	1.505421
C20	H41	1.092665
C20	H42	1.094234
C21	C22	1.461670
C21	H44	1.090161
C21	H43	1.092249
C22	C23	1.200965
C23	H45	1.067126

Solvation input


CPCM Dielectric	-0.04312984Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1071.54544361	Eh
Nuclear Repulsion	1948.30485147	Eh
Electronic Energy	-3019.85029508	Eh
One Electron Energy	-5328.59025112	Eh
Two Electron Energy	2308.73995604	Eh
Potential Energy	-2138.41221330	Eh
Kinetic Energy	1066.86676969	Eh
Virial Ratio	2.00438543
Dispersion correction	-0.022213747	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.14220	32.18109	0.03889
y	-4.97417	3.05933	-1.91485
z	-5.10363	3.43413	-1.66949
μ [Debye]			6.45805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54544361	Eh
Final Single Point Energy	-1071.56765736
CPCM Dielectric	-0.04312984	Eh
Nuclear Repulsion	1948.30485147	Eh
Dispersion correction	-0.022213747	Eh

Report data

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