Nitenpyram_CONF18_octanol

Title:	Nitenpyram_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352671
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_CONF18_octanol
Cl	4.773874	-0.955054	-0.898988
O	-1.712452	3.613048	-1.558110
O	-2.543457	3.442911	0.410875
N	-1.752081	-0.651507	0.193862
N	-2.422647	1.041619	1.623282
N	2.524961	-2.173283	-0.438597
N	-2.000225	2.930863	-0.576953
C	-0.819527	-1.349450	1.081483
C	-1.814489	-1.156685	-1.175323
C	-1.969971	0.685205	0.424515
C	0.606853	-1.205165	0.621579
C	-2.282432	-2.599031	-1.236438
C	1.300036	-0.004091	0.756215
C	1.276758	-2.254974	0.012398
C	-1.694539	1.593871	-0.602107
C	2.596598	0.097882	0.289242
C	-3.047433	0.178490	2.597839
C	3.147533	-1.031079	-0.299445
H	-1.094146	-2.403088	1.130052
H	-0.913495	-0.965710	2.095178
H	-2.528922	-0.542580	-1.721383
H	-0.851429	-1.057632	-1.689393
H	-3.234427	-2.727801	-0.720326
H	-2.427555	-2.878826	-2.280310
H	-1.565340	-3.302857	-0.814488
H	-2.508748	2.038411	1.767134
H	0.839619	0.850971	1.235910
H	0.787705	-3.214980	-0.114711
H	-1.180468	1.271657	-1.491292
H	3.157209	1.016992	0.382912
H	-2.381015	-0.059662	3.428358
H	-3.378310	-0.750603	2.139863
H	-3.919102	0.688535	3.004191

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	1.734998
O2	N7	1.229170
O3	N7	1.238183
N4	C9	1.460742
N4	C10	1.373854
N4	C8	1.464463
N5	C17	1.443991
N5	C10	1.330033
N5	H26	1.010792
N6	C18	1.308277
N6	C14	1.329692
N7	C15	1.371723
C8	C11	1.505619
C8	H19	1.089921
C8	H20	1.087963
C9	C12	1.517586
C9	H21	1.088908
C9	H22	1.096159
C10	C15	1.398388
C11	C14	1.386352
C11	C13	1.393273
C12	H23	1.090526
C12	H24	1.090419
C12	H25	1.089786
C13	H27	1.083154
C13	C16	1.381859
C14	H28	1.084869
C15	H29	1.076448
C16	C18	1.387312
C16	H30	1.080658
C17	H33	1.088611
C17	H31	1.091142
C17	H32	1.087398

Solvation input


CPCM Dielectric	-0.04105064Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1257.86103065	Eh
Nuclear Repulsion	1456.83635961	Eh
Electronic Energy	-2714.69739025	Eh
One Electron Energy	-4612.55107450	Eh
Two Electron Energy	1897.85368424	Eh
Potential Energy	-2511.73467388	Eh
Kinetic Energy	1253.87364323	Eh
Virial Ratio	2.00318006
Dispersion correction	-0.016317854	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.20031	24.95590	-1.24441
y	-9.82268	6.73314	-3.08955
z	7.29140	-4.85089	2.44050
μ [Debye]			10.49548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.86103065	Eh
Final Single Point Energy	-1257.8773485
CPCM Dielectric	-0.04105064	Eh
Nuclear Repulsion	1456.83635961	Eh
Dispersion correction	-0.016317854	Eh

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