Imiprothrin_RR_CONF226_water

Title:	Imiprothrin_RR_CONF226_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411702
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_CONF226_water
O	0.451337	1.071627	0.796933
O	-0.567214	2.261969	-0.813285
O	1.682151	0.387612	-2.169296
O	3.691477	-0.004538	1.895317
N	2.556622	0.529247	-0.052993
N	4.109243	-1.042514	-0.118417
C	-3.072336	1.533037	0.966541
C	-3.077683	0.734898	-0.301071
C	-1.829156	0.757090	0.551723
C	-3.798756	0.996782	2.175162
C	-3.108528	3.037629	0.870598
C	-3.835123	-0.531509	-0.433544
C	-0.621933	1.450552	0.078568
C	-4.912389	-0.716152	-1.202729
C	-5.596370	-2.048038	-1.269337
C	-5.538862	0.352614	-2.044677
C	1.732226	1.579242	0.461642
C	2.448387	0.009776	-1.316070
C	3.489595	-0.177991	0.713514
C	3.452172	-1.105556	-1.402813
C	4.940205	-2.117888	0.369800
C	4.167918	-3.276440	0.813059
C	3.528152	-4.227963	1.171054
H	-3.012967	1.339639	-1.200313
H	-1.634468	-0.130165	1.144316
H	-3.716315	-0.085288	2.270491
H	-3.401215	1.441519	3.089044
H	-4.860415	1.246124	2.121333
H	-2.579257	3.498582	1.706793
H	-2.682070	3.421001	-0.053547
H	-4.145437	3.376071	0.912871
H	-3.478587	-1.371993	0.155247
H	-6.640938	-1.967611	-0.957749
H	-5.609841	-2.429970	-2.293441
H	-5.112151	-2.792781	-0.638018
H	-5.566507	0.053453	-3.095465
H	-6.578011	0.509640	-1.744278
H	-5.030861	1.313016	-1.982333
H	1.671796	2.384634	-0.266461
H	2.184369	1.962638	1.372299
H	2.936813	-2.057786	-1.559927
H	4.143939	-0.946601	-2.231574
H	5.563231	-1.748075	1.184245
H	5.622600	-2.412258	-0.428295
H	2.958914	-5.069214	1.498952

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	1.345935
O1	C17	1.418016
O2	C13	1.206977
O3	C18	1.207424
O4	C19	1.211404
N5	C18	1.370010
N5	C17	1.430723
N5	C19	1.399342
N6	C21	1.444051
N6	C20	1.444088
N6	C19	1.350360
C7	C9	1.523044
C7	C8	1.497963
C7	C10	1.508648
C7	C11	1.508082
C8	C9	1.512141
C8	H24	1.085604
C8	C12	1.481570
C9	H25	1.084570
C9	C13	1.470426
C10	H27	1.091334
C10	H28	1.091874
C10	H26	1.089385
C11	H30	1.087605
C11	H31	1.091563
C11	H29	1.091709
C12	C14	1.336503
C12	H32	1.086373
C14	C15	1.498728
C14	C16	1.497867
C15	H34	1.093089
C15	H33	1.093013
C15	H35	1.089805
C16	H36	1.092894
C16	H37	1.093036
C16	H38	1.088266
C17	H40	1.086610
C17	H39	1.087402
C18	C20	1.503022
C20	H41	1.094085
C20	H42	1.091171
C21	H43	1.090066
C21	C22	1.461215
C21	H44	1.090538
C22	C23	1.201190
C23	H45	1.067358

Solvation input


CPCM Dielectric	-0.05393178Eh
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	-1071.54028119	Eh
Nuclear Repulsion	1908.95511657	Eh
Electronic Energy	-2980.49539775	Eh
One Electron Energy	-5250.78134019	Eh
Two Electron Energy	2270.28594244	Eh
Potential Energy	-2138.40006710	Eh
Kinetic Energy	1066.85978592	Eh
Virial Ratio	2.00438717
Dispersion correction	-0.020264888	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.34563	36.82951	0.48388
y	-0.82453	-0.76084	-1.58537
z	-0.57322	0.58347	0.01025
μ [Debye]			4.21328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54028119	Eh
Final Single Point Energy	-1071.56054607
CPCM Dielectric	-0.05393178	Eh
Nuclear Repulsion	1908.95511657	Eh
Dispersion correction	-0.020264888	Eh

Report data

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