Imidacloprid_CONF2_water

Title:	Imidacloprid_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352728
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H10ClN5O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

27
Imidacloprid_CONF2_water
Cl	4.809823	-0.645176	-0.830941
O	-3.430225	-2.744532	0.402631
O	-4.018955	-1.276718	-1.031374
N	-1.359127	1.180570	0.643323
N	-2.642840	0.968241	-1.121284
N	-2.418361	-0.848269	0.482999
N	2.282363	-0.997374	-0.324652
N	-3.320634	-1.631423	-0.085518
C	-1.066839	2.356810	-0.166205
C	-2.219296	2.357967	-1.160947
C	-0.411787	0.741695	1.646978
C	-2.195505	0.365156	-0.023890
C	0.939403	0.418572	1.065804
C	2.047170	1.221688	1.306767
C	1.121316	-0.682727	0.240290
C	3.265919	0.905789	0.731820
C	3.307134	-0.216000	-0.077830
H	-0.100999	2.247871	-0.666688
H	-1.037143	3.254851	0.447587
H	-3.032465	3.014161	-0.847290
H	-1.907591	2.645167	-2.161919
H	-0.828833	-0.120790	2.161783
H	-0.310935	1.537397	2.385800
H	-3.445794	0.621474	-1.619845
H	1.961733	2.093971	1.942870
H	0.296311	-1.351053	0.022737
H	4.143250	1.512226	0.903912

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.734774
O2	N8	1.220373
O3	N8	1.228052
N4	C9	1.457501
N4	C12	1.345214
N4	C11	1.448236
N5	C10	1.453376
N5	C12	1.329697
N5	H24	1.006750
N6	C12	1.333792
N6	N8	1.323117
N7	C17	1.312106
N7	C15	1.328982
C9	H19	1.088164
C9	C10	1.522390
C9	H18	1.093251
C10	H21	1.087009
C10	H20	1.090970
C11	H22	1.087581
C11	H23	1.090491
C11	C13	1.505950
C13	C15	1.388317
C13	C14	1.389319
C14	H25	1.082961
C14	C16	1.384090
C15	H26	1.083800
C16	H27	1.080320
C16	C17	1.384067

Solvation input


CPCM Dielectric	-0.05080606Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1233.39448771	Eh
Nuclear Repulsion	1300.61757034	Eh
Electronic Energy	-2534.01205806	Eh
One Electron Energy	-4269.78011413	Eh
Two Electron Energy	1735.76805608	Eh
Potential Energy	-2463.09504177	Eh
Kinetic Energy	1229.70055406	Eh
Virial Ratio	2.00300393
Dispersion correction	-0.011970945	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.60840	11.59207	0.98367
y	15.31560	-9.68191	5.63369
z	3.50791	-2.94880	0.55911
μ [Debye]			14.60565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1233.39448771	Eh
Final Single Point Energy	-1233.40645866
CPCM Dielectric	-0.05080606	Eh
Nuclear Repulsion	1300.61757034	Eh
Dispersion correction	-0.011970945	Eh

Report data

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