Nitenpyram_CONF23_water

Title:	Nitenpyram_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352628
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_CONF23_water
Cl	4.796576	-0.512102	-0.131646
O	-2.745584	3.463523	-1.397555
O	-1.892025	3.285652	0.564033
N	-1.947287	-0.847660	-0.008952
N	-1.222120	0.842377	1.412492
N	2.727332	-1.598378	1.012355
N	-2.293423	2.755220	-0.489223
C	-0.968959	-1.836710	0.429820
C	-2.898018	-1.313048	-1.018257
C	-1.797348	0.467042	0.271668
C	0.465662	-1.430409	0.230385
C	-2.309608	-1.539884	-2.399421
C	0.901375	-0.662922	-0.845735
C	1.429661	-1.866625	1.126557
C	-2.237669	1.411730	-0.682648
C	2.245080	-0.364010	-0.972137
C	-1.189162	0.099537	2.654623
C	3.102671	-0.864332	-0.005745
H	-1.155903	-2.734576	-0.160895
H	-1.127567	-2.141054	1.465495
H	-3.314605	-2.249378	-0.643755
H	-3.731292	-0.613933	-1.060778
H	-3.084336	-1.932034	-3.058605
H	-1.926319	-0.622824	-2.846509
H	-1.498827	-2.269425	-2.379745
H	-1.116141	1.845688	1.491461
H	0.206997	-0.289148	-1.587670
H	1.143194	-2.464699	1.984628
H	-2.545297	1.100061	-1.664387
H	2.610042	0.235127	-1.793874
H	-2.060601	-0.542497	2.764159
H	-1.203815	0.821851	3.466600
H	-0.285686	-0.500197	2.766612

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	1.734714
O2	N7	1.237421
O3	N7	1.245723
N4	C9	1.462591
N4	C10	1.352653
N4	C8	1.458721
N5	C10	1.331632
N5	H26	1.011979
N5	C17	1.447683
N6	C14	1.330018
N6	C18	1.310050
N7	C15	1.358487
C8	C11	1.504325
C8	H19	1.090897
C8	H20	1.091057
C9	H22	1.088538
C9	H21	1.091105
C9	C12	1.518320
C10	C15	1.413166
C11	C13	1.391731
C11	C14	1.386616
C12	H24	1.089861
C12	H23	1.090187
C12	H25	1.090863
C13	C16	1.382342
C13	H27	1.082744
C14	H28	1.084455
C15	H29	1.074981
C16	H30	1.080469
C16	C18	1.385532
C17	H32	1.086857
C17	H33	1.090179
C17	H31	1.087939

Solvation input


CPCM Dielectric	-0.05705060Eh
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	-1257.86031626	Eh
Nuclear Repulsion	1474.82838503	Eh
Electronic Energy	-2732.68870129	Eh
One Electron Energy	-4648.32344019	Eh
Two Electron Energy	1915.63473890	Eh
Potential Energy	-2511.73299065	Eh
Kinetic Energy	1253.87267439	Eh
Virial Ratio	2.00318026
Dispersion correction	-0.016922162	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.39312	23.35328	-1.03984
y	-10.73423	6.07324	-4.66099
z	-0.68221	1.23146	0.54925
μ [Debye]			12.21857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.86031626	Eh
Final Single Point Energy	-1257.87723842
CPCM Dielectric	-0.0570506	Eh
Nuclear Repulsion	1474.82838503	Eh
Dispersion correction	-0.016922162	Eh

Report data

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