Imiprothrin_RR_CONF143_water

Title:	Imiprothrin_RR_CONF143_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411719
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_CONF143_water
O	0.390087	1.106530	0.902235
O	-0.534022	-0.532437	2.129046
O	3.666626	2.554280	0.053569
O	1.722788	-1.560417	-0.187979
N	2.538409	0.558480	0.248059
N	3.187591	-0.472093	-1.597339
C	-2.545763	-0.476011	-0.305440
C	-3.191609	0.133772	0.901537
C	-1.826956	0.617776	0.474669
C	-3.030345	-0.084324	-1.678640
C	-2.077951	-1.907928	-0.227963
C	-4.339078	1.064143	0.790067
C	-0.628856	0.308201	1.267955
C	-5.588677	0.814768	1.191884
C	-6.670868	1.837956	1.024945
C	-6.031057	-0.472063	1.817349
C	1.699462	0.834898	1.374044
C	3.407962	1.441947	-0.337455
C	2.418392	-0.616865	-0.499013
C	3.975355	0.735526	-1.536892
C	3.542954	-1.579853	-2.451012
C	4.703448	-2.321745	-1.963818
C	5.663552	-2.926199	-1.568548
H	-3.188221	-0.510639	1.775238
H	-1.794680	1.577981	-0.028839
H	-2.259255	-0.281075	-2.425610
H	-3.911792	-0.667791	-1.951943
H	-3.295869	0.969932	-1.747328
H	-2.858661	-2.563262	-0.618390
H	-1.184721	-2.065757	-0.835752
H	-1.861019	-2.235219	0.786351
H	-4.135146	2.026184	0.328579
H	-7.480496	1.451859	0.400279
H	-7.120808	2.093955	1.987627
H	-6.302381	2.756946	0.569620
H	-6.473398	-0.294312	2.800548
H	-6.811020	-0.938784	1.210327
H	-5.228883	-1.197929	1.935725
H	2.077195	1.719939	1.879752
H	1.717722	-0.002949	2.066823
H	3.869340	1.344226	-2.436045
H	5.039395	0.532728	-1.379914
H	3.746142	-1.193699	-3.450545
H	2.684869	-2.244969	-2.547137
H	6.517482	-3.461333	-1.217352

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	1.418045
O1	C13	1.345112
O2	C13	1.207122
O3	C18	1.207100
O4	C19	1.212806
N5	C17	1.431112
N5	C18	1.370935
N5	C19	1.397840
N6	C21	1.442974
N6	C19	1.348683
N6	C20	1.443111
C7	C10	1.507951
C7	C11	1.508389
C7	C9	1.523687
C7	C8	1.498581
C8	C12	1.481452
C8	C9	1.509554
C8	H24	1.085647
C9	H25	1.084692
C9	C13	1.469892
C10	H28	1.089347
C10	H27	1.091823
C10	H26	1.091446
C11	H31	1.087663
C11	H29	1.091515
C11	H30	1.091869
C12	C14	1.336092
C12	H32	1.086316
C14	C15	1.498639
C14	C16	1.497612
C15	H34	1.093041
C15	H35	1.089792
C15	H33	1.093058
C16	H38	1.088291
C16	H36	1.092676
C16	H37	1.092999
C17	H40	1.087320
C17	H39	1.087070
C18	C20	1.503201
C20	H41	1.090977
C20	H42	1.094509
C21	H43	1.090627
C21	C22	1.460996
C21	H44	1.089922
C22	C23	1.201417
C23	H45	1.067194

Solvation input


CPCM Dielectric	-0.05184529Eh
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	-1071.53990964	Eh
Nuclear Repulsion	1924.61705505	Eh
Electronic Energy	-2996.15696470	Eh
One Electron Energy	-5281.99419768	Eh
Two Electron Energy	2285.83723298	Eh
Potential Energy	-2138.40708580	Eh
Kinetic Energy	1066.86717616	Eh
Virial Ratio	2.00437986
Dispersion correction	-0.021020669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.72870	36.16860	0.43990
y	-2.43693	2.65522	0.21829
z	-2.93005	0.69765	-2.23240
μ [Debye]			5.80997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53990964	Eh
Final Single Point Energy	-1071.56093031
CPCM Dielectric	-0.05184529	Eh
Nuclear Repulsion	1924.61705505	Eh
Dispersion correction	-0.021020669	Eh

Report data

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