Imiprothrin_RR_CONF120_octanol

Title:	Imiprothrin_RR_CONF120_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411835
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_CONF120_octanol
O	0.405450	1.767492	0.841060
O	-0.247752	0.978482	-1.144456
O	2.020176	-0.369566	2.383738
O	2.772345	0.553001	-2.016860
N	2.253297	0.415793	0.240149
N	2.958639	-1.395242	-0.806007
C	-3.084571	1.907815	-0.215818
C	-2.940303	0.453702	0.110616
C	-1.869541	1.430076	0.563011
C	-4.078098	2.734222	0.564254
C	-2.962515	2.345293	-1.654753
C	-3.774886	-0.213346	1.134637
C	-0.525680	1.358413	-0.034000
C	-4.613692	-1.232413	0.923816
C	-5.406532	-1.822008	2.051738
C	-4.856839	-1.868612	-0.410395
C	1.763689	1.747837	0.437577
C	2.316498	-0.531696	1.226273
C	2.677079	-0.089640	-0.997746
C	2.822802	-1.789964	0.571304
C	3.554983	-2.241428	-1.806906
C	4.976766	-2.476272	-1.560632
C	6.136874	-2.686592	-1.331553
H	-2.646234	-0.161346	-0.733819
H	-1.876483	1.682928	1.617599
H	-3.836367	3.796222	0.490578
H	-5.083744	2.596027	0.161490
H	-4.109303	2.476711	1.622417
H	-2.369640	1.667156	-2.263743
H	-3.957793	2.396786	-2.100997
H	-2.520464	3.341159	-1.728928
H	-3.693065	0.174803	2.146128
H	-5.200757	-2.890341	2.161450
H	-5.190998	-1.339699	3.005293
H	-6.480389	-1.733698	1.865560
H	-4.628486	-2.937260	-0.377956
H	-5.912883	-1.789507	-0.682435
H	-4.277898	-1.428898	-1.220348
H	1.923388	2.316325	-0.478022
H	2.304543	2.227567	1.249900
H	3.776918	-2.087881	1.016514
H	2.111550	-2.608997	0.702525
H	3.415008	-1.781618	-2.785613
H	3.026496	-3.197266	-1.832413
H	7.171831	-2.880186	-1.156719

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	1.417038
O1	C13	1.341670
O2	C13	1.206111
O3	C18	1.205744
O4	C19	1.208576
N5	C17	1.432842
N5	C19	1.402654
N5	C18	1.369003
N6	C20	1.439181
N6	C21	1.439950
N6	C19	1.349310
C7	C8	1.497270
C7	C11	1.508913
C7	C10	1.509489
C7	C9	1.520233
C8	H24	1.085279
C8	C12	1.479899
C8	C9	1.518058
C9	H25	1.084499
C9	C13	1.472250
C10	H26	1.091653
C10	H27	1.092081
C10	H28	1.089493
C11	H31	1.092090
C11	H29	1.087308
C11	H30	1.091954
C12	H32	1.086494
C12	C14	1.336615
C14	C15	1.499475
C14	C16	1.497995
C15	H33	1.093488
C15	H35	1.093449
C15	H34	1.090112
C16	H36	1.093255
C16	H37	1.093386
C16	H38	1.088368
C17	H40	1.087443
C17	H39	1.089497
C18	C20	1.506176
C20	H41	1.094214
C20	H42	1.092663
C21	C22	1.461940
C21	H43	1.090360
C21	H44	1.092509
C22	C23	1.201067
C23	H45	1.067324

Solvation input


CPCM Dielectric	-0.04269547Eh
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	-1071.54736248	Eh
Nuclear Repulsion	1934.55009670	Eh
Electronic Energy	-3006.09745918	Eh
One Electron Energy	-5301.87373837	Eh
Two Electron Energy	2295.77627918	Eh
Potential Energy	-2138.40830077	Eh
Kinetic Energy	1066.86093829	Eh
Virial Ratio	2.00439272
Dispersion correction	-0.020621213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.29879	34.95659	-0.34221
y	-1.67998	0.49706	-1.18292
z	1.37422	-0.90268	0.47154
μ [Debye]			3.35166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54736248	Eh
Final Single Point Energy	-1071.56798369
CPCM Dielectric	-0.04269547	Eh
Nuclear Repulsion	1934.5500967	Eh
Dispersion correction	-0.020621213	Eh

Report data

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