Imidacloprid_CONF1_water

Title:	Imidacloprid_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352729
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_CONF1_water
Cl	4.685221	-0.813915	-0.816214
O	-3.085915	-2.738060	0.537682
O	-3.768890	-1.410537	-0.989623
N	-1.395289	1.370105	0.614121
N	-2.631995	0.959304	-1.151991
N	-2.280385	-0.743768	0.549689
N	3.080102	0.951609	0.219252
N	-3.076026	-1.644967	-0.004023
C	-1.167861	2.504455	-0.273730
C	-2.323892	2.376585	-1.253717
C	-0.407101	1.034166	1.623380
C	-2.152769	0.453952	-0.019078
C	0.869768	0.501471	1.033506
C	1.027665	-0.842136	0.702833
C	1.935706	1.348118	0.770468
C	2.209934	-1.271391	0.129930
C	3.191286	-0.317276	-0.087834
H	-0.202265	2.411552	-0.778814
H	-1.180796	3.441555	0.278114
H	-3.184011	2.976789	-0.952585
H	-2.047579	2.647897	-2.268961
H	-0.841101	0.317501	2.316650
H	-0.206807	1.943509	2.189757
H	-3.400744	0.526766	-1.637150
H	0.236018	-1.553060	0.897263
H	1.871462	2.400224	1.024722
H	2.362822	-2.308023	-0.133447

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	1.734655
O2	N8	1.219998
O3	N8	1.227365
N4	C9	1.458339
N4	C12	1.346868
N4	C11	1.451886
N5	C10	1.453947
N5	H24	1.006699
N5	C12	1.329861
N6	N8	1.323556
N6	C12	1.332034
N7	C15	1.330677
N7	C17	1.310242
C9	H19	1.087592
C9	C10	1.520899
C9	H18	1.093671
C10	H21	1.086591
C10	H20	1.091206
C11	H22	1.087469
C11	C13	1.504031
C11	H23	1.089865
C13	C15	1.386443
C13	C14	1.392679
C14	C16	1.382113
C14	H25	1.081629
C15	H26	1.084297
C16	C17	1.385932
C16	H27	1.080439

Solvation input


CPCM Dielectric	-0.04618664Eh
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	-1233.39489401	Eh
Nuclear Repulsion	1308.96383238	Eh
Electronic Energy	-2542.35872640	Eh
One Electron Energy	-4286.44321598	Eh
Two Electron Energy	1744.08448958	Eh
Potential Energy	-2463.10434630	Eh
Kinetic Energy	1229.70945228	Eh
Virial Ratio	2.00299700
Dispersion correction	-0.012105982	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.60125	12.36631	-0.23494
y	13.05873	-9.09625	3.96248
z	1.98385	-2.16944	-0.18559
μ [Debye]			10.10053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1233.39489401	Eh
Final Single Point Energy	-1233.407
CPCM Dielectric	-0.04618664	Eh
Nuclear Repulsion	1308.96383238	Eh
Dispersion correction	-0.012105982	Eh

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