Nitenpyram_CONF34_water

Title:	Nitenpyram_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352621
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15ClN4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Nitenpyram_CONF34_water
Cl	4.944566	-1.097784	0.158798
O	-2.003822	3.570183	2.095728
O	-2.949121	3.448890	0.172895
N	-1.648187	-0.512947	-0.006737
N	-2.628803	1.192957	-1.239366
N	2.598699	-0.009677	-0.126569
N	-2.273231	2.925899	1.076230
C	-0.871606	-1.122751	-1.083766
C	-1.462454	-1.101974	1.319498
C	-2.042213	0.788399	-0.117807
C	0.603398	-1.168450	-0.774298
C	-1.670052	-2.604867	1.321688
C	1.327089	-2.351004	-0.858356
C	1.299040	-0.025576	-0.402380
C	-1.807724	1.650626	0.970230
C	2.683471	-2.351617	-0.582319
C	-3.256797	0.360553	-2.241457
C	3.252155	-1.143491	-0.219624
H	-1.013397	-0.561671	-2.004105
H	-1.236392	-2.130629	-1.282864
H	-0.473453	-0.865491	1.726146
H	-2.196608	-0.653886	1.986669
H	-0.903869	-3.146285	0.767699
H	-1.628395	-2.956818	2.352119
H	-2.644751	-2.875462	0.915855
H	-2.851495	2.178789	-1.260493
H	0.834832	-3.273867	-1.139965
H	0.793320	0.930497	-0.324179
H	-1.188324	1.334281	1.791027
H	3.269172	-3.257657	-0.639754
H	-2.648056	0.265092	-3.140527
H	-4.200961	0.821113	-2.524170
H	-3.467546	-0.633263	-1.855407

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	C18	1.734805
O2	N7	1.235742
O3	N7	1.243528
N4	C9	1.462993
N4	C10	1.364219
N4	C8	1.461140
N5	C10	1.328777
N5	H26	1.010892
N5	C17	1.446188
N6	C14	1.328698
N6	C18	1.311944
N7	C15	1.361710
C8	H19	1.087170
C8	C11	1.507812
C8	H20	1.090196
C9	H21	1.095176
C9	C12	1.517165
C9	H22	1.088523
C10	C15	1.407922
C11	C13	1.388967
C11	C14	1.388669
C12	H25	1.089936
C12	H24	1.089676
C12	H23	1.089529
C13	H27	1.083188
C13	C16	1.384185
C14	H28	1.084409
C15	H29	1.075843
C16	H30	1.080395
C16	C18	1.383661
C17	H31	1.089957
C17	H33	1.086793
C17	H32	1.087882

Solvation input


CPCM Dielectric	-0.05579982Eh
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	-1257.85952160	Eh
Nuclear Repulsion	1449.05079514	Eh
Electronic Energy	-2706.91031674	Eh
One Electron Energy	-4596.90327769	Eh
Two Electron Energy	1889.99296095	Eh
Potential Energy	-2511.73103631	Eh
Kinetic Energy	1253.87151471	Eh
Virial Ratio	2.00318055
Dispersion correction	-0.016066614	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.96649	23.97354	-0.99295
y	-12.30528	6.93875	-5.36654
z	-4.57647	1.84475	-2.73172
μ [Debye]			15.51288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.8595216	Eh
Final Single Point Energy	-1257.87558822
CPCM Dielectric	-0.05579982	Eh
Nuclear Repulsion	1449.05079514	Eh
Dispersion correction	-0.016066614	Eh

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