Imiprothrin_RR_CONF180_water

Title:	Imiprothrin_RR_CONF180_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460654
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_CONF180_water
O	0.418254	1.242755	0.317332
O	-0.555910	0.476150	2.189274
O	3.637027	2.498708	-0.928406
O	2.080575	-1.319225	0.997973
N	2.687088	0.794023	0.290371
N	3.885407	-0.939338	-0.388782
C	-2.335455	-1.050977	0.099093
C	-3.094929	0.114561	0.648460
C	-1.695656	0.329969	0.090152
C	-2.677683	-1.612043	-1.260235
C	-1.850384	-2.111714	1.057763
C	-4.247905	0.722206	-0.043028
C	-0.589050	0.666319	0.997006
C	-5.248570	1.407423	0.521926
C	-6.364349	1.958421	-0.314919
C	-5.370863	1.707911	1.983860
C	1.647794	1.499153	0.975384
C	3.554546	1.333581	-0.624473
C	2.812642	-0.594760	0.358841
C	4.369644	0.186564	-1.153697
C	4.086750	-2.297269	-0.841331
C	3.271685	-2.621133	-2.008835
C	2.591361	-2.864536	-2.968569
H	-3.133679	0.136240	1.732104
H	-1.633815	0.792061	-0.888417
H	-2.928061	-0.844249	-1.990563
H	-1.831136	-2.175055	-1.657263
H	-3.524933	-2.296656	-1.188959
H	-0.884829	-2.513484	0.743518
H	-1.753297	-1.757638	2.081268
H	-2.561860	-2.939394	1.069006
H	-4.275947	0.600520	-1.121447
H	-6.245787	1.719508	-1.371292
H	-7.329373	1.564962	0.014398
H	-6.426383	3.045341	-0.218196
H	-6.320476	1.335879	2.375468
H	-4.573203	1.287260	2.591952
H	-5.375268	2.788481	2.148112
H	1.856133	2.564959	0.920586
H	1.621205	1.197294	2.019416
H	4.185315	0.070171	-2.225769
H	5.436334	0.361236	-1.004471
H	3.865364	-2.982600	-0.023519
H	5.142698	-2.429892	-1.076967
H	2.001056	-3.093386	-3.827867

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	1.344952
O1	C17	1.417935
O2	C13	1.207794
O3	C18	1.206938
O4	C19	1.212131
N5	C18	1.371330
N5	C17	1.430588
N5	C19	1.396127
N6	C20	1.444727
N6	C21	1.445447
N6	C19	1.352220
C7	C11	1.509803
C7	C8	1.495688
C7	C10	1.509863
C7	C9	1.521984
C8	H24	1.084553
C8	C9	1.521865
C8	C12	1.475379
C9	H25	1.083951
C9	C13	1.469725
C10	H27	1.091447
C10	H26	1.088841
C10	H28	1.091608
C11	H31	1.091503
C11	H30	1.087363
C11	H29	1.092001
C12	H32	1.085625
C12	C14	1.337918
C14	C16	1.497498
C14	C15	1.499624
C15	H33	1.089523
C15	H35	1.092977
C15	H34	1.092946
C16	H37	1.087651
C16	H38	1.092991
C16	H36	1.092488
C17	H39	1.087359
C17	H40	1.087119
C18	C20	1.503366
C20	H42	1.091149
C20	H41	1.094012
C21	H43	1.089728
C21	C22	1.460234
C21	H44	1.090018
C22	C23	1.201322
C23	H45	1.067345

Solvation input


CPCM Dielectric	-0.05143459Eh
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	-1071.54071419	Eh
Nuclear Repulsion	1938.55761857	Eh
Electronic Energy	-3010.09833277	Eh
One Electron Energy	-5310.08677681	Eh
Two Electron Energy	2299.98844404	Eh
Potential Energy	-2138.40187756	Eh
Kinetic Energy	1066.86116337	Eh
Virial Ratio	2.00438628
Dispersion correction	-0.020733461	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.24356	34.13708	0.89352
y	-3.43505	2.72842	-0.70664
z	-1.39858	-0.28322	-1.68180
μ [Debye]			5.16314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54071419	Eh
Final Single Point Energy	-1071.56144766
CPCM Dielectric	-0.05143459	Eh
Nuclear Repulsion	1938.55761857	Eh
Dispersion correction	-0.020733461	Eh

Report data

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