Imiprothrin_RS_CONF158_water

Title:	Imiprothrin_RS_CONF158_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460798
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_CONF158_water
O	0.111531	0.179413	0.012000
O	2.037993	1.248746	0.358540
O	-2.490714	0.052219	2.214652
O	-2.119407	1.871056	-1.941873
N	-1.980329	1.097554	0.233577
N	-3.951471	1.104763	-0.769980
C	3.312095	-1.148762	-1.211718
C	3.343674	-1.540465	0.222030
C	2.035315	-1.035803	-0.392910
C	3.294942	-2.257700	-2.236953
C	4.047306	0.079088	-1.687856
C	4.105674	-0.773630	1.239480
C	1.451867	0.244345	0.024109
C	3.770007	-0.662739	2.526982
C	4.628579	0.090602	3.495311
C	2.519356	-1.246714	3.105464
C	-0.591584	1.340951	0.436591
C	-2.806701	0.462703	1.124820
C	-2.646946	1.402978	-0.957569
C	-4.156840	0.389689	0.467844
C	-4.877499	0.993683	-1.872871
C	-4.858371	-0.330427	-2.489880
C	-4.857547	-1.426182	-2.982286
H	3.301631	-2.610958	0.406546
H	1.298049	-1.804300	-0.591809
H	2.796854	-1.936648	-3.153543
H	4.313592	-2.551753	-2.496956
H	2.777686	-3.143700	-1.867393
H	3.559196	0.501524	-2.567726
H	4.130201	0.865941	-0.943434
H	5.061490	-0.199536	-1.980131
H	5.025307	-0.301958	0.904772
H	5.527054	0.489224	3.024918
H	4.078011	0.925746	3.935898
H	4.936536	-0.548112	4.326877
H	1.875287	-0.456154	3.499829
H	1.939196	-1.822839	2.387048
H	2.752957	-1.900539	3.949396
H	-0.413596	1.534919	1.494087
H	-0.296450	2.216379	-0.139744
H	-4.433023	-0.656062	0.302918
H	-4.921677	0.853541	1.092911
H	-4.642684	1.758519	-2.612615
H	-5.881101	1.215695	-1.508476
H	-4.835800	-2.395053	-3.428941

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	1.341963
O1	C17	1.422610
O2	C13	1.210045
O3	C18	1.206681
O4	C19	1.210888
N5	C17	1.424454
N5	C19	1.398746
N5	C18	1.371219
N6	C19	1.351261
N6	C21	1.444381
N6	C20	1.444201
C7	C9	1.520978
C7	C10	1.510346
C7	C8	1.486628
C7	C11	1.508263
C8	C9	1.531221
C8	H24	1.087092
C8	C12	1.484549
C9	C13	1.467343
C9	H25	1.083379
C10	H27	1.091658
C10	H26	1.091468
C10	H28	1.090470
C11	H30	1.086358
C11	H31	1.091616
C11	H29	1.091272
C12	C14	1.335152
C12	H32	1.086383
C14	C15	1.497441
C14	C16	1.496595
C15	H35	1.092838
C15	H34	1.093027
C15	H33	1.089691
C16	H37	1.088406
C16	H38	1.092830
C16	H36	1.093313
C17	H39	1.089771
C17	H40	1.088871
C18	C20	1.503271
C20	H42	1.091258
C20	H41	1.094108
C21	H43	1.089648
C21	H44	1.090546
C21	C22	1.460936
C22	C23	1.201309
C23	H45	1.067092

Solvation input


CPCM Dielectric	-0.05100336Eh
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	-1071.53837279	Eh
Nuclear Repulsion	1935.96618104	Eh
Electronic Energy	-3007.50455383	Eh
One Electron Energy	-5304.84852733	Eh
Two Electron Energy	2297.34397351	Eh
Potential Energy	-2138.40245625	Eh
Kinetic Energy	1066.86408347	Eh
Virial Ratio	2.00438134
Dispersion correction	-0.021120190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.25824	-28.14838	-1.89014
y	-9.89594	8.78161	-1.11433
z	4.27556	-4.47495	-0.19939
μ [Debye]			5.60012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53837279	Eh
Final Single Point Energy	-1071.55949298
CPCM Dielectric	-0.05100336	Eh
Nuclear Repulsion	1935.96618104	Eh
Dispersion correction	-0.021120190	Eh

Report data

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