Nitenpyram_CONF7_octanol

Title:	Nitenpyram_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352644
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_CONF7_octanol
Cl	4.882353	-1.194878	-0.759784
O	-2.657857	3.437565	-1.691452
O	-2.826180	3.408341	0.444652
N	-1.723646	-0.613503	0.266347
N	-2.106401	1.155810	1.723528
N	2.695512	-2.351046	0.045809
N	-2.550804	2.839955	-0.621921
C	-0.770309	-1.334905	1.095700
C	-2.127258	-1.276715	-0.970134
C	-1.986234	0.706166	0.472143
C	0.656748	-1.228391	0.617300
C	-1.069915	-1.411116	-2.056981
C	1.262627	-0.006447	0.338421
C	1.430572	-2.367295	0.453986
C	-2.108716	1.543428	-0.646987
C	2.575294	0.026450	-0.092606
C	-2.554642	0.394761	2.869259
C	3.233045	-1.187722	-0.219137
H	-1.069802	-2.384297	1.117387
H	-0.812961	-0.994512	2.127371
H	-2.474202	-2.274243	-0.689455
H	-2.999735	-0.754075	-1.359561
H	-0.282409	-2.112132	-1.784967
H	-1.544789	-1.793946	-2.961571
H	-0.599583	-0.459877	-2.308396
H	-2.229887	2.156754	1.785109
H	0.724972	0.926629	0.452426
H	1.008936	-3.346844	0.654723
H	-1.833295	1.193713	-1.626060
H	3.068233	0.961101	-0.319603
H	-3.026532	-0.538344	2.567509
H	-3.295803	0.986620	3.403725
H	-1.744636	0.171674	3.565591

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	1.735675
O2	N7	1.229835
O3	N7	1.239545
N4	C10	1.361187
N4	C9	1.460013
N4	C8	1.455025
N5	H26	1.010411
N5	C10	1.335135
N5	C17	1.446657
N6	C14	1.329265
N6	C18	1.308610
N7	C15	1.370056
C8	C11	1.508875
C8	H19	1.091508
C8	H20	1.087213
C9	H22	1.089046
C9	H21	1.092801
C9	C12	1.522260
C10	C15	1.403019
C11	C14	1.386570
C11	C13	1.392124
C12	H24	1.091030
C12	H23	1.088844
C12	H25	1.090540
C13	C16	1.382013
C13	H27	1.082913
C14	H28	1.085168
C15	H29	1.075519
C16	H30	1.080782
C16	C18	1.386672
C17	H32	1.088701
C17	H33	1.091218
C17	H31	1.088310

Solvation input


CPCM Dielectric	-0.04219305Eh
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	-1257.85918229	Eh
Nuclear Repulsion	1456.16917619	Eh
Electronic Energy	-2714.02835848	Eh
One Electron Energy	-4611.08869658	Eh
Two Electron Energy	1897.06033810	Eh
Potential Energy	-2511.72914500	Eh
Kinetic Energy	1253.86996271	Eh
Virial Ratio	2.00318153
Dispersion correction	-0.016647386	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.65924	22.01283	-0.64641
y	-6.01731	2.99627	-3.02104
z	5.35070	-3.15352	2.19718
μ [Debye]			9.63611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.85918229	Eh
Final Single Point Energy	-1257.87582968
CPCM Dielectric	-0.04219305	Eh
Nuclear Repulsion	1456.16917619	Eh
Dispersion correction	-0.016647386	Eh

Report data

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