Imiprothrin_RS_CONF146_octanol

Title:	Imiprothrin_RS_CONF146_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411603
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H22N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Imiprothrin_RS_CONF146_octanol
O	0.917820	1.344581	-0.295874
O	2.002900	2.717340	-1.671398
O	-1.363629	1.983479	2.277644
O	-1.708428	0.123692	-1.867763
N	-1.332316	1.317898	0.078538
N	-2.770462	-0.354885	0.120573
C	3.584661	0.058689	0.330442
C	2.987685	-0.738669	-0.783266
C	3.118540	0.772272	-0.930661
C	5.086668	-0.000881	0.485791
C	2.870498	0.237469	1.648699
C	1.668853	-1.423059	-0.730759
C	1.980956	1.704629	-1.009290
C	1.356304	-2.442847	0.072673
C	0.002560	-3.085395	0.011128
C	2.290477	-3.031096	1.085020
C	-0.267850	2.123800	-0.414678
C	-1.753228	1.277259	1.383217
C	-1.934831	0.315727	-0.694579
C	-2.791906	0.187513	1.453969
C	-3.623921	-1.433775	-0.305576
C	-5.034580	-1.053369	-0.306032
C	-6.195092	-0.745888	-0.281930
H	3.717700	-1.256595	-1.402535
H	3.918305	1.102243	-1.583385
H	5.375075	-0.854374	1.103602
H	5.593411	-0.102331	-0.474997
H	5.467632	0.901257	0.968841
H	3.015964	1.247520	2.036833
H	1.802913	0.043204	1.603933
H	3.293757	-0.450969	2.382129
H	0.925483	-1.102509	-1.454371
H	-0.520507	-2.983995	0.966504
H	-0.624886	-2.649820	-0.766887
H	0.082693	-4.158265	-0.183459
H	2.398885	-4.106762	0.920848
H	3.286198	-2.592452	1.059155
H	1.895207	-2.915648	2.097740
H	-0.195113	3.032300	0.182105
H	-0.462937	2.391571	-1.451922
H	-2.520157	-0.555662	2.207652
H	-3.766435	0.607981	1.719697
H	-3.478516	-2.295230	0.351073
H	-3.320481	-1.746995	-1.305046
H	-7.225385	-0.467259	-0.279029

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	1.329983
O1	C17	1.423766
O2	C13	1.210145
O3	C18	1.204381
O4	C19	1.210164
N5	C17	1.423316
N5	C19	1.401813
N5	C18	1.371498
N6	C19	1.346281
N6	C20	1.439653
N6	C21	1.440138
C7	C10	1.511194
C7	C9	1.522120
C7	C11	1.509898
C7	C8	1.494157
C8	C12	1.486763
C8	H24	1.088422
C8	C9	1.523742
C9	H25	1.083768
C9	C13	1.472946
C10	H27	1.090960
C10	H28	1.091936
C10	H26	1.092392
C11	H29	1.091793
C11	H30	1.086039
C11	H31	1.091336
C12	H32	1.085802
C12	C14	1.335349
C14	C16	1.497853
C14	C15	1.499759
C15	H33	1.093903
C15	H35	1.093314
C15	H34	1.090285
C16	H36	1.093509
C16	H37	1.088365
C16	H38	1.093238
C17	H39	1.089409
C17	H40	1.088869
C18	C20	1.507118
C20	H42	1.094126
C20	H41	1.092792
C21	H44	1.090469
C21	C22	1.461050
C21	H43	1.092902
C22	C23	1.200797
C23	H45	1.067308

Solvation input


CPCM Dielectric	-0.04096249Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1071.54170057	Eh
Nuclear Repulsion	2035.86316189	Eh
Electronic Energy	-3107.40486246	Eh
One Electron Energy	-5503.44193048	Eh
Two Electron Energy	2396.03706802	Eh
Potential Energy	-2138.40271665	Eh
Kinetic Energy	1066.86101608	Eh
Virial Ratio	2.00438734
Dispersion correction	-0.025621874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.53860	-18.55236	-1.01376
y	-18.01860	15.74829	-2.27031
z	8.21544	-6.69201	1.52342
μ [Debye]			7.41179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54170057	Eh
Final Single Point Energy	-1071.56732244
CPCM Dielectric	-0.04096249	Eh
Nuclear Repulsion	2035.86316189	Eh
Dispersion correction	-0.025621874	Eh

Report data

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