Imiprothrin_RS_CONF90_gas

Title:	Imiprothrin_RS_CONF90_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460749
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_CONF90_gas
O	0.110176	0.626473	0.988400
O	1.784364	1.092606	-0.434712
O	-3.025193	2.138820	2.225141
O	-1.442686	0.547752	-1.740834
N	-1.913078	1.508794	0.309658
N	-3.581854	0.691797	-0.890568
C	2.008697	-2.015488	-0.576792
C	3.050550	-1.540658	0.377672
C	1.606356	-1.081711	0.551959
C	1.524369	-3.438818	-0.422608
C	1.986641	-1.539119	-2.008390
C	4.137360	-0.608464	-0.008857
C	1.222872	0.314288	0.282437
C	4.858883	0.115720	0.845967
C	5.964761	1.008773	0.372783
C	4.615141	0.131921	2.324015
C	-0.562599	1.822396	0.669286
C	-3.007747	1.660631	1.126105
C	-2.231036	0.863842	-0.890968
C	-4.184622	1.110765	0.343884
C	-4.274589	-0.068372	-1.895674
C	-4.803989	-1.327599	-1.376520
C	-5.254494	-2.343438	-0.925485
H	3.338020	-2.270132	1.130559
H	1.049799	-1.542521	1.359831
H	2.156485	-4.122324	-0.992614
H	1.539201	-3.766250	0.617860
H	0.502339	-3.544964	-0.790323
H	0.965763	-1.546121	-2.393208
H	2.372754	-0.532891	-2.140726
H	2.582191	-2.213640	-2.626785
H	4.366763	-0.532081	-1.065957
H	6.089699	0.966797	-0.708324
H	5.769457	2.048564	0.646431
H	6.918126	0.737437	0.833635
H	3.806285	-0.528295	2.631545
H	5.514287	-0.156260	2.875210
H	4.358085	1.141697	2.655403
H	-0.594369	2.464851	1.547854
H	-0.070674	2.342488	-0.151142
H	-4.643534	0.280095	0.888948
H	-4.944782	1.884729	0.203863
H	-3.575021	-0.260552	-2.710326
H	-5.094053	0.523914	-2.313548
H	-5.648608	-3.252264	-0.538408

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	1.354229
O1	C17	1.408791
O2	C13	1.198063
O3	C18	1.198686
O4	C19	1.201533
N5	C19	1.399487
N5	C18	1.374023
N5	C17	1.432296
N6	C20	1.436223
N6	C19	1.361730
N6	C21	1.438046
C7	C10	1.511362
C7	C11	1.508936
C7	C8	1.490612
C7	C9	1.519176
C8	C12	1.483087
C8	H24	1.087019
C8	C9	1.525354
C9	C13	1.472588
C9	H25	1.083863
C10	H27	1.090874
C10	H26	1.091631
C10	H28	1.091342
C11	H30	1.085859
C11	H31	1.091820
C11	H29	1.091021
C12	H32	1.084399
C12	C14	1.332577
C14	C16	1.498098
C14	C15	1.498136
C15	H33	1.089111
C15	H35	1.093121
C15	H34	1.092791
C16	H37	1.093310
C16	H38	1.093409
C16	H36	1.088443
C17	H39	1.088871
C17	H40	1.088847
C18	C20	1.516330
C20	H42	1.093832
C20	H41	1.094398
C21	C22	1.461314
C21	H43	1.090865
C21	H44	1.094049
C22	C23	1.199298
C23	H45	1.063541

Total SCF energy

	Value	Units
Total Energy	-1071.51480855	Eh
Nuclear Repulsion	1959.06063427	Eh
Electronic Energy	-3030.57544282	Eh
One Electron Energy	-5350.55812440	Eh
Two Electron Energy	2319.98268159	Eh
Potential Energy	-2138.46127771	Eh
Kinetic Energy	1066.94646916	Eh
Virial Ratio	2.00428170
Dispersion correction	-0.021451106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.76509	-26.88925	-1.12416
y	-11.45881	10.78654	-0.67227
z	-0.50022	0.37835	-0.12186
μ [Debye]			3.34373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51480855	Eh
Final Single Point Energy	-1071.53625965
Nuclear Repulsion	1959.06063427	Eh
Dispersion correction	-0.021451106	Eh

Report data

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