Imiprothrin_RR_CONF273_water

Title:	Imiprothrin_RR_CONF273_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418512
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_CONF273_water
O	0.101113	1.112989	1.159721
O	-0.352359	3.037787	0.102633
O	2.612041	-1.038961	2.276421
O	2.195037	1.700075	-1.332304
N	2.330542	0.623214	0.711452
N	3.407144	-0.236176	-1.021800
C	-2.056734	0.143632	-0.928221
C	-2.463140	-0.031290	0.506255
C	-1.962499	1.316278	0.034081
C	-3.108967	0.259927	-2.003383
C	-0.804984	-0.552712	-1.406734
C	-3.875064	-0.152239	0.923497
C	-0.673844	1.916853	0.419621
C	-4.378151	-1.047570	1.780235
C	-5.836706	-1.039501	2.128649
C	-3.584028	-2.116393	2.466194
C	1.443191	1.484304	1.431365
C	2.776181	-0.592414	1.167348
C	2.603633	0.785047	-0.651197
C	3.499715	-1.234568	0.017261
C	3.632164	-0.567447	-2.410734
C	2.591009	-1.437404	-2.953224
C	1.725023	-2.156274	-3.373864
H	-1.753332	-0.602674	1.092384
H	-2.719840	2.076351	-0.126892
H	-2.698851	0.759248	-2.883036
H	-3.447368	-0.730643	-2.313752
H	-3.982939	0.825383	-1.683373
H	-0.295826	0.038181	-2.170247
H	-0.093622	-0.766425	-0.610151
H	-1.072507	-1.508888	-1.861050
H	-4.561217	0.571137	0.491800
H	-5.981007	-0.905331	3.204145
H	-6.380490	-0.246602	1.614550
H	-6.306780	-1.992661	1.872173
H	-4.013242	-3.100487	2.260412
H	-2.536556	-2.146709	2.171405
H	-3.621492	-1.986053	3.551449
H	1.644302	2.520124	1.170615
H	1.613124	1.350918	2.496378
H	4.532834	-1.465079	0.282995
H	2.997521	-2.167357	-0.257356
H	4.602951	-1.056597	-2.498637
H	3.697267	0.352511	-2.990975
H	0.966666	-2.806810	-3.750040

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	1.339591
O1	C17	1.418745
O2	C13	1.208440
O3	C18	1.206809
O4	C19	1.211666
N5	C17	1.430784
N5	C19	1.399136
N5	C18	1.372657
N6	C19	1.351249
N6	C21	1.445514
N6	C20	1.443954
C7	C11	1.510214
C7	C9	1.519870
C7	C10	1.508871
C7	C8	1.501161
C8	C9	1.513119
C8	C12	1.477244
C8	H24	1.083446
C9	C13	1.473079
C9	H25	1.084983
C10	H28	1.089024
C10	H26	1.091470
C10	H27	1.091821
C11	H31	1.091899
C11	H30	1.089153
C11	H29	1.091489
C12	H32	1.086481
C12	C14	1.337428
C14	C15	1.499613
C14	C16	1.497850
C15	H33	1.093397
C15	H35	1.093281
C15	H34	1.090270
C16	H38	1.093696
C16	H37	1.088585
C16	H36	1.093166
C17	H40	1.086702
C17	H39	1.086904
C18	C20	1.502852
C20	H42	1.094399
C20	H41	1.091368
C21	C22	1.461206
C21	H43	1.090606
C21	H44	1.089606
C22	C23	1.201517
C23	H45	1.067619

Solvation input


CPCM Dielectric	-0.05520080Eh
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	-1071.54020645	Eh
Nuclear Repulsion	2001.76681760	Eh
Electronic Energy	-3073.30702406	Eh
One Electron Energy	-5435.86767446	Eh
Two Electron Energy	2362.56065041	Eh
Potential Energy	-2138.39583232	Eh
Kinetic Energy	1066.85562587	Eh
Virial Ratio	2.00439102
Dispersion correction	-0.023795234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.35118	28.05077	0.69959
y	-12.69748	10.20759	-2.48989
z	-0.57148	0.07832	-0.49316
μ [Debye]			6.69231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54020645	Eh
Final Single Point Energy	-1071.56400169
CPCM Dielectric	-0.0552008	Eh
Nuclear Repulsion	2001.7668176	Eh
Dispersion correction	-0.023795234	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License