Nitenpyram_CONF25_octanol

Title:	Nitenpyram_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352663
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_CONF25_octanol
Cl	4.959142	-2.543344	0.480046
O	-3.328721	3.599951	-1.929979
O	-3.661389	3.381887	0.175725
N	-1.102102	0.089278	0.070788
N	-2.584229	1.259400	1.407127
N	2.832921	-2.157503	-0.964012
N	-3.143122	2.990329	-0.879351
C	-0.109582	0.185726	-0.990822
C	-1.504336	-1.276261	0.423451
C	-2.031927	1.088284	0.210082
C	1.176003	-0.472916	-0.577008
C	-2.349838	-1.949412	-0.645020
C	1.892608	-0.034005	0.533946
C	1.697533	-1.542584	-1.285231
C	-2.358568	1.865555	-0.907080
C	3.072798	-0.661572	0.880714
C	-2.064565	0.792978	2.670421
C	3.483495	-1.721200	0.083030
H	0.086927	1.240426	-1.185054
H	-0.458194	-0.249918	-1.933293
H	-0.598483	-1.854392	0.609020
H	-2.048378	-1.270859	1.364668
H	-3.270628	-1.396963	-0.836784
H	-1.816521	-2.059733	-1.589663
H	-2.628266	-2.949762	-0.311217
H	-3.307055	1.965997	1.439470
H	1.533553	0.798294	1.127107
H	1.175863	-1.928872	-2.154451
H	-2.015310	1.588395	-1.889205
H	3.651558	-0.339562	1.734764
H	-2.144711	1.600384	3.396249
H	-1.016664	0.515754	2.583127
H	-2.621603	-0.061998	3.056632

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	1.735245
O2	N7	1.228782
O3	N7	1.238993
N4	C9	1.466581
N4	C8	1.456507
N4	C10	1.371857
N5	H26	1.011337
N5	C10	1.329374
N5	C17	1.443438
N6	C18	1.307633
N6	C14	1.330569
N7	C15	1.371645
C8	H19	1.090291
C8	H20	1.095248
C8	C11	1.502591
C9	H21	1.090523
C9	H22	1.087152
C9	C12	1.519749
C10	C15	1.399605
C11	C14	1.384833
C11	C13	1.392977
C12	H24	1.090389
C12	H23	1.090792
C12	H25	1.090709
C13	H27	1.083274
C13	C16	1.380919
C14	H28	1.084851
C15	H29	1.076668
C16	H30	1.080766
C16	C18	1.388446
C17	H33	1.091070
C17	H31	1.088648
C17	H32	1.087460

Solvation input


CPCM Dielectric	-0.04091624Eh
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	-1257.86158939	Eh
Nuclear Repulsion	1427.80345357	Eh
Electronic Energy	-2685.66504296	Eh
One Electron Energy	-4554.24516337	Eh
Two Electron Energy	1868.58012041	Eh
Potential Energy	-2511.73945571	Eh
Kinetic Energy	1253.87786632	Eh
Virial Ratio	2.00317712
Dispersion correction	-0.015778865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.45623	22.11696	0.66074
y	-0.73884	-1.39128	-2.13012
z	4.68544	-2.44421	2.24122
μ [Debye]			8.03669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.86158939	Eh
Final Single Point Energy	-1257.87736825
CPCM Dielectric	-0.04091624	Eh
Nuclear Repulsion	1427.80345357	Eh
Dispersion correction	-0.015778865	Eh

Report data

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