Imiprothrin_RR_CONF278_octanol

Title:	Imiprothrin_RR_CONF278_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460591
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_CONF278_octanol
O	0.037626	0.805716	1.266738
O	-0.275640	3.022153	1.381915
O	2.170163	2.191995	-0.781587
O	2.622259	-1.721122	1.507157
N	2.238368	0.393077	0.641300
N	3.508979	-1.006400	-0.495521
C	-2.208594	1.067039	-0.886743
C	-2.657137	0.334667	0.344929
C	-2.002774	1.692388	0.483924
C	-3.237780	1.736366	-1.764972
C	-1.038489	0.520735	-1.669419
C	-4.085471	0.203299	0.706786
C	-0.673786	1.924904	1.078269
C	-4.748919	-0.936922	0.921684
C	-6.199141	-0.921114	1.301814
C	-4.148039	-2.304975	0.813029
C	1.392246	0.898044	1.676516
C	2.538720	1.077745	-0.506477
C	2.781924	-0.898658	0.634865
C	3.397792	0.158749	-1.334070
C	4.182281	-2.210462	-0.907996
C	3.466181	-2.920046	-1.966318
C	2.888596	-3.492792	-2.849836
H	-2.028410	-0.507135	0.612527
H	-2.673161	2.519568	0.692305
H	-3.685366	1.012167	-2.449175
H	-4.045276	2.196502	-1.196716
H	-2.774697	2.519008	-2.369296
H	-1.408212	-0.108754	-2.481613
H	-0.456744	1.326576	-2.121757
H	-0.365299	-0.091832	-1.073127
H	-4.637297	1.133550	0.810284
H	-6.590775	0.091689	1.397957
H	-6.806246	-1.447745	0.560413
H	-6.361998	-1.435370	2.253042
H	-4.727646	-2.921514	0.120957
H	-3.116652	-2.306313	0.465249
H	-4.176399	-2.818941	1.777685
H	1.672392	1.922054	1.913880
H	1.517230	0.280424	2.562479
H	2.908721	-0.056823	-2.288762
H	4.367914	0.617822	-1.540719
H	4.305960	-2.859693	-0.040856
H	5.187119	-1.958182	-1.254387
H	2.372105	-4.007947	-3.628726

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	1.339481
O1	C17	1.418252
O2	C13	1.206100
O3	C18	1.205435
O4	C19	1.209476
N5	C18	1.369808
N5	C17	1.429191
N5	C19	1.401454
N6	C20	1.439826
N6	C21	1.439874
N6	C19	1.348329
C7	C8	1.501524
C7	C9	1.520576
C7	C10	1.509473
C7	C11	1.510025
C8	C12	1.479303
C8	C9	1.513578
C8	H24	1.084222
C9	C13	1.474286
C9	H25	1.084928
C10	H28	1.091871
C10	H27	1.089353
C10	H26	1.092214
C11	H29	1.092067
C11	H30	1.091978
C11	H31	1.088112
C12	H32	1.086550
C12	C14	1.336581
C14	C16	1.498143
C14	C15	1.499297
C15	H33	1.090133
C15	H35	1.093534
C15	H34	1.093431
C16	H38	1.093401
C16	H37	1.088445
C16	H36	1.093173
C17	H40	1.087201
C17	H39	1.087851
C18	C20	1.505812
C20	H42	1.092972
C20	H41	1.094120
C21	H43	1.090289
C21	H44	1.092397
C21	C22	1.461627
C22	C23	1.200936
C23	H45	1.067154

Solvation input


CPCM Dielectric	-0.04371872Eh
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	-1071.54598406	Eh
Nuclear Repulsion	1960.94350239	Eh
Electronic Energy	-3032.48948644	Eh
One Electron Energy	-5353.98997125	Eh
Two Electron Energy	2321.50048481	Eh
Potential Energy	-2138.40561754	Eh
Kinetic Energy	1066.85963349	Eh
Virial Ratio	2.00439266
Dispersion correction	-0.022098563	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.29610	29.96572	0.66962
y	-6.69581	4.97614	-1.71968
z	-6.87904	5.35362	-1.52542
μ [Debye]			6.08578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54598406	Eh
Final Single Point Energy	-1071.56808262
CPCM Dielectric	-0.04371872	Eh
Nuclear Repulsion	1960.94350239	Eh
Dispersion correction	-0.022098563	Eh

Report data

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