Imiprothrin_RR_CONF127_octanol

Title:	Imiprothrin_RR_CONF127_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460533
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_CONF127_octanol
O	0.304479	1.710265	0.190476
O	-0.823296	1.789441	-1.747648
O	3.734327	1.355453	1.478424
O	1.056322	-0.952648	-1.397630
N	2.265642	0.510488	-0.077631
N	2.655027	-1.654111	0.106721
C	-3.289721	2.250821	0.144587
C	-3.234784	0.824885	-0.278404
C	-1.993557	1.469140	0.314340
C	-3.993368	2.601336	1.433958
C	-3.401466	3.329637	-0.904174
C	-3.935133	-0.254508	0.466239
C	-0.818956	1.674898	-0.547312
C	-3.439711	-1.472702	0.699777
C	-4.221709	-2.501870	1.456770
C	-2.079591	-1.909174	0.249141
C	1.565766	1.698608	-0.457227
C	3.250692	0.432760	0.873099
C	1.903222	-0.753914	-0.555709
C	3.605679	-1.027771	0.988347
C	2.656213	-3.065001	-0.180224
C	3.756225	-3.460661	-1.057537
C	4.665305	-3.779591	-1.774684
H	-3.173588	0.680088	-1.354913
H	-1.757010	1.195653	1.336270
H	-3.870409	1.836889	2.201467
H	-3.609529	3.539687	1.838910
H	-5.064376	2.731218	1.263723
H	-4.452978	3.577249	-1.062922
H	-2.895672	4.242958	-0.584195
H	-2.989100	3.037349	-1.867277
H	-4.936151	-0.026449	0.822999
H	-4.393403	-3.392381	0.846429
H	-3.673210	-2.836519	2.341517
H	-5.190931	-2.125638	1.784204
H	-1.410220	-2.041199	1.104322
H	-2.133211	-2.879066	-0.251475
H	-1.609856	-1.209142	-0.437566
H	1.466373	1.744484	-1.539337
H	2.135435	2.560160	-0.116079
H	4.640811	-1.190464	0.673695
H	3.501122	-1.369815	2.020471
H	1.702095	-3.334383	-0.634839
H	2.719581	-3.617413	0.759688
H	5.464554	-4.072310	-2.418355

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	1.344503
O1	C17	1.417921
O2	C13	1.205797
O3	C18	1.204858
O4	C19	1.210606
N5	C18	1.371223
N5	C17	1.430227
N5	C19	1.399507
N6	C20	1.439898
N6	C21	1.439774
N6	C19	1.346989
C7	C9	1.523116
C7	C11	1.508718
C7	C10	1.510118
C7	C8	1.488366
C8	H24	1.087926
C8	C12	1.486631
C8	C9	1.518899
C9	H25	1.084016
C9	C13	1.471213
C10	H26	1.090215
C10	H28	1.092203
C10	H27	1.091706
C11	H29	1.091875
C11	H30	1.091957
C11	H31	1.087679
C12	C14	1.335657
C12	H32	1.086888
C14	C15	1.497914
C14	C16	1.497834
C15	H33	1.093163
C15	H34	1.093443
C15	H35	1.090025
C16	H38	1.087319
C16	H37	1.092786
C16	H36	1.093994
C17	H40	1.087739
C17	H39	1.087633
C18	C20	1.507464
C20	H42	1.092340
C20	H41	1.094063
C21	C22	1.461592
C21	H43	1.090680
C21	H44	1.092066
C22	C23	1.201017
C23	H45	1.067144

Solvation input


CPCM Dielectric	-0.04150275Eh
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	-1071.54616454	Eh
Nuclear Repulsion	1967.02087694	Eh
Electronic Energy	-3038.56704147	Eh
One Electron Energy	-5366.59567842	Eh
Two Electron Energy	2328.02863695	Eh
Potential Energy	-2138.41262159	Eh
Kinetic Energy	1066.86645705	Eh
Virial Ratio	2.00438640
Dispersion correction	-0.022231305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.57117	28.08424	0.51308
y	-2.46059	0.89864	-1.56195
z	6.67761	-5.13949	1.53813
μ [Debye]			5.72258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54616454	Eh
Final Single Point Energy	-1071.56839584
CPCM Dielectric	-0.04150275	Eh
Nuclear Repulsion	1967.02087694	Eh
Dispersion correction	-0.022231305	Eh

Report data

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