Imiprothrin_RR_CONF168_water

Title:	Imiprothrin_RR_CONF168_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460649
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_RR_CONF168_water
O	0.364616	1.344337	0.310991
O	-0.644221	0.760023	2.229412
O	3.644829	2.571559	-0.916162
O	1.983594	-1.204994	1.013334
N	2.629410	0.887659	0.278702
N	3.773397	-0.873876	-0.405787
C	-2.312741	-0.979660	0.183882
C	-3.139241	0.164506	0.689033
C	-1.756135	0.436745	0.133839
C	-2.625716	-1.604155	-1.153833
C	-1.786096	-1.977589	1.185575
C	-4.322679	0.666612	-0.037563
C	-0.659743	0.846909	1.025032
C	-5.524476	0.932333	0.486047
C	-6.648270	1.415489	-0.381722
C	-5.885909	0.775330	1.931513
C	1.599529	1.614949	0.954258
C	3.529875	1.408478	-0.613457
C	2.724267	-0.505444	0.355050
C	4.336490	0.244857	-1.121166
C	4.057998	-2.243434	-0.760434
C	3.606669	-2.565711	-2.111996
C	3.260549	-2.798334	-3.238551
H	-3.196479	0.213409	1.771132
H	-1.709510	0.865347	-0.861219
H	-3.434993	-2.330502	-1.057264
H	-2.920395	-0.873863	-1.905869
H	-1.751275	-2.133759	-1.536118
H	-0.822826	-2.382849	0.869657
H	-1.669580	-1.564606	2.185016
H	-2.483896	-2.813538	1.261373
H	-4.195652	0.821267	-1.105153
H	-6.351989	1.515186	-1.425636
H	-7.497915	0.729181	-0.336328
H	-7.019203	2.385517	-0.040744
H	-6.280776	1.712431	2.331467
H	-6.681696	0.034801	2.045922
H	-5.056922	0.467391	2.565172
H	1.814371	2.677910	0.872406
H	1.578052	1.338776	2.005685
H	4.214843	0.151511	-2.204092
H	5.397702	0.383521	-0.904466
H	3.578965	-2.901010	-0.035412
H	5.131740	-2.421714	-0.679546
H	2.952289	-3.029417	-4.234012

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	1.344098
O1	C17	1.418462
O2	C13	1.207610
O3	C18	1.207312
O4	C19	1.212973
N5	C18	1.370415
N5	C17	1.430378
N5	C19	1.398414
N6	C20	1.442361
N6	C19	1.347327
N6	C21	1.443074
C7	C8	1.499132
C7	C11	1.508843
C7	C10	1.509115
C7	C9	1.522668
C8	H24	1.084715
C8	C9	1.515037
C8	C12	1.476678
C9	H25	1.084442
C9	C13	1.471236
C10	H28	1.091453
C10	H27	1.088908
C10	H26	1.091712
C11	H30	1.087664
C11	H31	1.091550
C11	H29	1.091755
C12	C14	1.337569
C12	H32	1.086187
C14	C16	1.498218
C14	C15	1.499792
C15	H35	1.093074
C15	H33	1.089715
C15	H34	1.093150
C16	H38	1.087920
C16	H36	1.092722
C16	H37	1.093046
C17	H39	1.087540
C17	H40	1.087305
C18	C20	1.504131
C20	H42	1.091951
C20	H41	1.093728
C21	H44	1.091443
C21	C22	1.460918
C21	H43	1.089741
C22	C23	1.201265
C23	H45	1.067411

Solvation input


CPCM Dielectric	-0.05014392Eh
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	-1071.54039370	Eh
Nuclear Repulsion	1928.83610414	Eh
Electronic Energy	-3000.37649784	Eh
One Electron Energy	-5290.51512146	Eh
Two Electron Energy	2290.13862362	Eh
Potential Energy	-2138.38906007	Eh
Kinetic Energy	1066.84866637	Eh
Virial Ratio	2.00439774
Dispersion correction	-0.020671631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.03286	34.96954	0.93668
y	-6.56035	5.55753	-1.00282
z	-1.02232	-0.59877	-1.62110
μ [Debye]			5.39854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.5403937	Eh
Final Single Point Energy	-1071.56106533
CPCM Dielectric	-0.05014392	Eh
Nuclear Repulsion	1928.83610414	Eh
Dispersion correction	-0.020671631	Eh

Report data

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