Imiprothrin_RR_CONF26_water

Title:	Imiprothrin_RR_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460665
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_CONF26_water
O	0.408456	1.448825	1.382480
O	-0.173945	-0.701601	1.180081
O	2.034827	2.386604	-1.036811
O	2.779600	-1.605955	1.031523
N	2.299746	0.545159	0.308507
N	2.809602	-1.004810	-1.189092
C	-2.345439	0.978578	-0.534020
C	-2.961353	0.115730	0.534097
C	-1.813587	1.022669	0.889400
C	-3.073803	2.209043	-1.013325
C	-1.535604	0.308291	-1.617015
C	-4.302233	0.393668	1.090371
C	-0.479969	0.466336	1.171654
C	-5.333274	-0.456637	1.130697
C	-6.649753	-0.038959	1.713658
C	-5.304202	-1.856539	0.597879
C	1.774238	1.094175	1.524572
C	2.321943	1.223795	-0.882239
C	2.645535	-0.800665	0.137784
C	2.770893	0.238104	-1.923460
C	3.528695	-2.154380	-1.689306
C	4.977514	-2.014635	-1.561860
C	6.166648	-1.887196	-1.448413
H	-2.696968	-0.933286	0.450938
H	-2.045578	1.933818	1.431741
H	-2.374103	2.912586	-1.468112
H	-3.812596	1.942194	-1.771537
H	-3.592694	2.733226	-0.212048
H	-0.744709	0.969061	-1.980582
H	-1.074112	-0.623788	-1.294533
H	-2.179527	0.071818	-2.466025
H	-4.453882	1.390449	1.494866
H	-7.453326	-0.144977	0.980080
H	-6.922062	-0.672760	2.561411
H	-6.640298	0.995997	2.055113
H	-5.737453	-2.553669	1.318510
H	-5.913690	-1.932226	-0.307022
H	-4.306182	-2.212585	0.349574
H	2.285979	2.020783	1.769751
H	1.931226	0.381067	2.332258
H	2.067804	0.204724	-2.757180
H	3.753242	0.525060	-2.310665
H	3.259677	-2.296202	-2.736369
H	3.190057	-3.046156	-1.162026
H	7.224557	-1.772868	-1.366540

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	1.341280
O1	C17	1.418213
O2	C13	1.207393
O3	C18	1.207664
O4	C19	1.210469
N5	C18	1.370735
N5	C17	1.434012
N5	C19	1.399985
N6	C20	1.444171
N6	C19	1.352477
N6	C21	1.445275
C7	C11	1.509303
C7	C9	1.520176
C7	C10	1.508075
C7	C8	1.504902
C8	H24	1.085011
C8	C9	1.505372
C8	C12	1.478056
C9	H25	1.085424
C9	C13	1.472315
C10	H26	1.091505
C10	H28	1.089064
C10	H27	1.091746
C11	H30	1.088917
C11	H31	1.091501
C11	H29	1.092846
C12	H32	1.086364
C12	C14	1.337045
C14	C16	1.498154
C14	C15	1.499138
C15	H33	1.093209
C15	H34	1.092951
C15	H35	1.089869
C16	H36	1.092248
C16	H37	1.093641
C16	H38	1.088333
C17	H40	1.088818
C17	H39	1.086551
C18	C20	1.502426
C20	H42	1.094203
C20	H41	1.091118
C21	C22	1.461112
C21	H43	1.090333
C21	H44	1.089938
C22	C23	1.201312
C23	H45	1.067214

Solvation input


CPCM Dielectric	-0.05436615Eh
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	-1071.54026648	Eh
Nuclear Repulsion	1969.03816237	Eh
Electronic Energy	-3040.57842885	Eh
One Electron Energy	-5370.81887277	Eh
Two Electron Energy	2330.24044392	Eh
Potential Energy	-2138.40725258	Eh
Kinetic Energy	1066.86698610	Eh
Virial Ratio	2.00438038
Dispersion correction	-0.022515092	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.91440	33.71680	-0.19761
y	-0.33999	0.66847	0.32848
z	-4.79778	3.03601	-1.76178
μ [Debye]			4.58286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54026648	Eh
Final Single Point Energy	-1071.56278157
CPCM Dielectric	-0.05436615	Eh
Nuclear Repulsion	1969.03816237	Eh
Dispersion correction	-0.022515092	Eh

Report data

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