Nitenpyram_CONF13_octanol

Title:	Nitenpyram_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352675
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_CONF13_octanol
Cl	4.969915	-1.126173	0.170503
O	-1.835005	4.040622	0.988949
O	-2.917540	3.343626	-0.725651
N	-1.661983	-0.507284	0.288629
N	-2.757901	0.729167	-1.335267
N	2.653346	-2.306784	0.164816
N	-2.185251	3.123319	0.248847
C	-0.921724	-1.406319	-0.594573
C	-1.397358	-0.661033	1.716983
C	-2.067518	0.706821	-0.197467
C	0.569085	-1.279661	-0.418565
C	-1.657478	-2.074449	2.204350
C	1.238660	-0.081924	-0.661328
C	1.335136	-2.357742	-0.005218
C	-1.732265	1.859682	0.523332
C	2.606680	-0.011616	-0.484908
C	-3.480480	-0.374663	-1.923635
C	3.251745	-1.167763	-0.068777
H	-1.171341	-1.190139	-1.631042
H	-1.230437	-2.436942	-0.415951
H	-0.372986	-0.365225	1.970286
H	-2.064172	0.013393	2.251779
H	-2.667527	-2.401635	1.955070
H	-0.951479	-2.803555	1.807455
H	-1.559211	-2.094496	3.289889
H	-2.972478	1.655060	-1.679298
H	0.702545	0.798357	-0.994933
H	0.866924	-3.315558	0.196155
H	-1.045390	1.805080	1.350018
H	3.150830	0.904204	-0.666818
H	-3.644364	-1.167107	-1.196530
H	-2.965500	-0.794891	-2.788959
H	-4.451862	-0.012615	-2.256356

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	1.735250
O2	N7	1.229580
O3	N7	1.238721
N4	C9	1.460774
N4	C10	1.369233
N4	C8	1.461606
N5	C10	1.331059
N5	H26	1.010781
N5	C17	1.444555
N6	C18	1.307676
N6	C14	1.330107
N7	C15	1.370152
C8	C11	1.506497
C8	H19	1.087801
C8	H20	1.090593
C9	H21	1.095903
C9	H22	1.088806
C9	C12	1.517542
C10	C15	1.400369
C11	C14	1.385622
C11	C13	1.393499
C12	H25	1.090162
C12	H23	1.090592
C12	H24	1.089750
C13	C16	1.381139
C13	H27	1.083331
C14	H28	1.084982
C15	H29	1.076192
C16	C18	1.387786
C16	H30	1.080702
C17	H32	1.091138
C17	H33	1.088745
C17	H31	1.087891

Solvation input


CPCM Dielectric	-0.04113639Eh
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	-1257.86164522	Eh
Nuclear Repulsion	1449.29297013	Eh
Electronic Energy	-2707.15461535	Eh
One Electron Energy	-4597.30017418	Eh
Two Electron Energy	1890.14555883	Eh
Potential Energy	-2511.73533850	Eh
Kinetic Energy	1253.87369328	Eh
Virial Ratio	2.00318051
Dispersion correction	-0.016174605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.74622	24.52543	-1.22080
y	-9.02734	5.62272	-3.40462
z	0.71520	-1.83983	-1.12463
μ [Debye]			9.62754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.86164522	Eh
Final Single Point Energy	-1257.87781982
CPCM Dielectric	-0.04113639	Eh
Nuclear Repulsion	1449.29297013	Eh
Dispersion correction	-0.016174605	Eh

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