Imiprothrin_RS_CONF43_octanol

Title:	Imiprothrin_RS_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460780
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_RS_CONF43_octanol
O	0.882157	1.118631	-0.436297
O	2.340663	2.346568	-1.581641
O	-1.052077	2.568414	1.897699
O	-2.108222	0.159004	-1.818735
N	-1.339317	1.564347	-0.146778
N	-3.211242	0.444684	0.183297
C	3.383910	-0.004084	0.982570
C	2.880504	-1.003631	-0.002435
C	3.141816	0.433880	-0.454416
C	4.840371	-0.090412	1.375517
C	2.509109	0.487291	2.109734
C	1.532854	-1.616526	0.085694
C	2.106682	1.390675	-0.876491
C	0.962466	-2.331468	-0.887136
C	-0.365679	-2.995895	-0.690387
C	1.597407	-2.538613	-2.229247
C	-0.157033	2.022067	-0.793087
C	-1.673407	1.856186	1.150650
C	-2.228238	0.644977	-0.717612
C	-2.949299	1.108298	1.434634
C	-4.251542	-0.538061	0.019245
C	-3.926315	-1.810149	0.661771
C	-3.641155	-2.849105	1.192477
H	3.642103	-1.674721	-0.390468
H	4.046274	0.574687	-1.035242
H	5.225566	0.886007	1.676031
H	4.969114	-0.771561	2.219434
H	5.463381	-0.456320	0.558232
H	1.450398	0.540805	1.871671
H	2.614706	-0.177694	2.969493
H	2.824417	1.482718	2.428624
H	1.000562	-1.512618	1.026209
H	-0.745665	-2.858650	0.321891
H	-1.109713	-2.604172	-1.388678
H	-0.300318	-4.070671	-0.882162
H	2.372053	-1.805773	-2.451791
H	2.050574	-3.531642	-2.300531
H	0.850953	-2.483276	-3.024379
H	0.068199	3.033511	-0.455622
H	-0.313521	2.031345	-1.871155
H	-2.795909	0.404066	2.257632
H	-3.748918	1.797830	1.715837
H	-4.427628	-0.693262	-1.045676
H	-5.180492	-0.140914	0.433249
H	-3.394820	-3.773398	1.665594

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	1.329376
O1	C17	1.422467
O2	C13	1.210667
O3	C18	1.204741
O4	C19	1.209564
N5	C19	1.400455
N5	C17	1.423031
N5	C18	1.371169
N6	C20	1.440431
N6	C19	1.348351
N6	C21	1.440460
C7	C10	1.511006
C7	C11	1.509048
C7	C9	1.521628
C7	C8	1.490888
C8	C12	1.483094
C8	H24	1.086722
C8	C9	1.529382
C9	H25	1.084080
C9	C13	1.471430
C10	H26	1.091823
C10	H28	1.090864
C10	H27	1.092124
C11	H31	1.091781
C11	H29	1.086465
C11	H30	1.092035
C12	H32	1.085680
C12	C14	1.335246
C14	C16	1.499107
C14	C15	1.498046
C15	H34	1.092998
C15	H35	1.093706
C15	H33	1.089923
C16	H38	1.092012
C16	H37	1.093869
C16	H36	1.089338
C17	H40	1.089406
C17	H39	1.089785
C18	C20	1.505949
C20	H41	1.093982
C20	H42	1.092666
C21	H44	1.091821
C21	C22	1.461787
C21	H43	1.090482
C22	C23	1.200997
C23	H45	1.067164

Solvation input


CPCM Dielectric	-0.04201324Eh
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	-1071.54340563	Eh
Nuclear Repulsion	2042.55083587	Eh
Electronic Energy	-3114.09424150	Eh
One Electron Energy	-5517.53333766	Eh
Two Electron Energy	2403.43909616	Eh
Potential Energy	-2138.41947819	Eh
Kinetic Energy	1066.87607256	Eh
Virial Ratio	2.00437477
Dispersion correction	-0.024851894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.82369	-15.48547	-1.66178
y	-15.84189	14.49921	-1.34268
z	3.86178	-2.48977	1.37201
μ [Debye]			6.45372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54340563	Eh
Final Single Point Energy	-1071.56825752
CPCM Dielectric	-0.04201324	Eh
Nuclear Repulsion	2042.55083587	Eh
Dispersion correction	-0.024851894	Eh

Report data

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