Imiprothrin_RR_CONF55_water

Title:	Imiprothrin_RR_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460697
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_CONF55_water
O	0.404872	1.510872	1.650225
O	0.097247	-0.664613	1.222230
O	2.159760	2.763410	-0.483089
O	3.065147	-1.264984	1.445063
N	2.513321	0.894528	0.802946
N	3.565885	-0.421880	-0.636495
C	-1.978373	0.874167	-0.707939
C	-2.647783	-0.087996	0.235250
C	-1.653964	0.906750	0.777399
C	-2.746994	2.055215	-1.245494
C	-0.962474	0.333300	-1.685532
C	-4.067330	0.044759	0.626384
C	-0.327969	0.464871	1.236915
C	-5.008040	-0.901795	0.544369
C	-6.407100	-0.633620	1.012197
C	-4.788834	-2.281751	0.003456
C	1.771091	1.294638	1.963884
C	2.566350	1.634114	-0.350869
C	3.046171	-0.385180	0.614664
C	3.195357	0.752328	-1.391502
C	3.810538	-1.684734	-1.297779
C	2.576382	-2.290664	-1.794239
C	1.546924	-2.755978	-2.202665
H	-2.273886	-1.103856	0.161220
H	-2.051775	1.765976	1.307538
H	-2.060922	2.846326	-1.553317
H	-3.329370	1.764605	-2.122068
H	-3.434065	2.481402	-0.515818
H	-0.456174	-0.564150	-1.332438
H	-1.456146	0.076018	-2.624484
H	-0.202550	1.085048	-1.911763
H	-4.359644	1.009963	1.030463
H	-7.125442	-0.766945	0.199241
H	-6.697792	-1.336420	1.797304
H	-6.524475	0.376265	1.404768
H	-3.784623	-2.450852	-0.380324
H	-4.985596	-3.033186	0.772449
H	-5.490850	-2.484744	-0.809167
H	2.133188	2.250660	2.331645
H	1.900707	0.545261	2.743102
H	2.458184	0.530980	-2.170165
H	4.055496	1.235572	-1.856553
H	4.313436	-2.361494	-0.607235
H	4.503543	-1.515695	-2.122157
H	0.638975	-3.180655	-2.569174

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	1.418342
O1	C13	1.342386
O2	C13	1.206962
O3	C18	1.207521
O4	C19	1.209949
N5	C17	1.434842
N5	C18	1.371528
N5	C19	1.398940
N6	C19	1.355304
N6	C21	1.446358
N6	C20	1.444331
C7	C11	1.510058
C7	C10	1.508184
C7	C9	1.520701
C7	C8	1.504484
C8	C12	1.478419
C8	H24	1.085012
C8	C9	1.507024
C9	H25	1.085159
C9	C13	1.471283
C10	H28	1.089095
C10	H26	1.091470
C10	H27	1.091787
C11	H29	1.089234
C11	H30	1.091575
C11	H31	1.092607
C12	C14	1.337021
C12	H32	1.086437
C14	C15	1.499383
C14	C16	1.498305
C15	H34	1.093079
C15	H33	1.093018
C15	H35	1.089842
C16	H36	1.088266
C16	H38	1.092881
C16	H37	1.093033
C17	H40	1.088828
C17	H39	1.086435
C18	C20	1.502036
C20	H41	1.094868
C20	H42	1.090704
C21	C22	1.461768
C21	H44	1.090151
C21	H43	1.089845
C22	C23	1.201296
C23	H45	1.067263

Solvation input


CPCM Dielectric	-0.05545393Eh
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	-1071.54007792	Eh
Nuclear Repulsion	2009.57495231	Eh
Electronic Energy	-3081.11503022	Eh
One Electron Energy	-5452.13739719	Eh
Two Electron Energy	2371.02236697	Eh
Potential Energy	-2138.40575950	Eh
Kinetic Energy	1066.86568158	Eh
Virial Ratio	2.00438143
Dispersion correction	-0.023857528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.81515	31.83610	0.02095
y	-3.22345	3.64790	0.42446
z	-8.92631	7.23859	-1.68771
μ [Debye]			4.42374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54007792	Eh
Final Single Point Energy	-1071.56393545
CPCM Dielectric	-0.05545393	Eh
Nuclear Repulsion	2009.57495231	Eh
Dispersion correction	-0.023857528	Eh

Report data

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