Imiprothrin_RR_CONF14_octanol

Title:	Imiprothrin_RR_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411823
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_RR_CONF14_octanol
O	0.321833	1.888155	1.008427
O	0.183272	-0.261578	1.606255
O	3.333545	-0.347947	2.137648
O	1.946122	1.994177	-1.518073
N	2.485466	1.062797	0.528031
N	3.299452	0.140360	-1.307973
C	-2.114472	0.274702	-0.669283
C	-2.621374	-0.345547	0.607116
C	-1.723099	0.860694	0.674566
C	-3.046088	1.104055	-1.518215
C	-1.090894	-0.483372	-1.478641
C	-4.029994	-0.236125	1.035675
C	-0.334234	0.731116	1.159947
C	-4.791824	-1.264751	1.418983
C	-6.213700	-1.061896	1.844403
C	-4.286951	-2.683784	1.453439
C	1.697635	1.941253	1.340868
C	3.179885	-0.028792	0.986799
C	2.519558	1.151175	-0.866474
C	3.719056	-0.724520	-0.235744
C	3.364377	-0.256179	-2.692016
C	2.426057	-1.334257	-3.002116
C	1.656071	-2.227870	-3.228373
H	-2.135700	-1.282472	0.862042
H	-2.185746	1.815751	0.904531
H	-3.646139	0.463300	-2.167945
H	-3.732003	1.711453	-0.928833
H	-2.477822	1.781738	-2.158514
H	-0.446298	-1.116756	-0.869997
H	-1.590709	-1.131375	-2.201786
H	-0.455573	0.203973	-2.041198
H	-4.465901	0.758629	1.039131
H	-6.898607	-1.635224	1.213420
H	-6.372144	-1.414337	2.867492
H	-6.513308	-0.014554	1.799687
H	-3.456335	-2.806607	2.151893
H	-5.070097	-3.375207	1.764536
H	-3.932525	-3.017563	0.476297
H	1.987687	2.975773	1.174039
H	1.871670	1.688396	2.386643
H	4.805326	-0.824224	-0.181149
H	3.283905	-1.725967	-0.312763
H	4.382005	-0.575930	-2.924724
H	3.160027	0.611648	-3.319627
H	0.969379	-3.019181	-3.431323

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	1.416392
O1	C13	1.338701
O2	C13	1.205174
O3	C18	1.204128
O4	C19	1.209984
N5	C18	1.372681
N5	C19	1.397719
N5	C17	1.432853
N6	C19	1.350890
N6	C21	1.441192
N6	C20	1.440056
C7	C8	1.506935
C7	C9	1.517396
C7	C10	1.508781
C7	C11	1.509122
C8	C9	1.505478
C8	C12	1.476430
C8	H24	1.085677
C9	H25	1.085845
C9	C13	1.476933
C10	H28	1.091862
C10	H27	1.089396
C10	H26	1.092143
C11	H31	1.092038
C11	H30	1.092090
C11	H29	1.089553
C12	H32	1.086077
C12	C14	1.336182
C14	C16	1.506565
C14	C15	1.497953
C15	H34	1.093632
C15	H33	1.093591
C15	H35	1.090270
C16	H37	1.090030
C16	H36	1.092175
C16	H38	1.091711
C17	H40	1.089895
C17	H39	1.087287
C18	C20	1.506438
C20	H41	1.092201
C20	H42	1.094616
C21	C22	1.462484
C21	H43	1.091769
C21	H44	1.090311
C22	C23	1.201089
C23	H45	1.067196

Solvation input


CPCM Dielectric	-0.04257324Eh
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	-1071.54539120	Eh
Nuclear Repulsion	1999.00215250	Eh
Electronic Energy	-3070.54754370	Eh
One Electron Energy	-5430.87752345	Eh
Two Electron Energy	2360.32997976	Eh
Potential Energy	-2138.41256701	Eh
Kinetic Energy	1066.86717581	Eh
Virial Ratio	2.00438500
Dispersion correction	-0.023591497	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.76563	31.03941	0.27378
y	-9.52961	9.15407	-0.37554
z	-3.53732	2.22533	-1.31200
μ [Debye]			3.53787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.5453912	Eh
Final Single Point Energy	-1071.5689827
CPCM Dielectric	-0.04257324	Eh
Nuclear Repulsion	1999.0021525	Eh
Dispersion correction	-0.023591497	Eh

Report data

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