Nitenpyram_CONF16_octanol

Title:	Nitenpyram_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352672
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_CONF16_octanol
Cl	4.901678	-0.964263	0.197304
O	-1.600619	3.939694	1.072067
O	-2.740506	3.347913	-0.645001
N	-1.719204	-0.596458	0.260612
N	-2.721109	0.753016	-1.332696
N	2.612635	-2.194898	0.294802
N	-2.014707	3.061900	0.317548
C	-0.965059	-1.475822	-0.634161
C	-1.492797	-0.805906	1.688287
C	-2.044903	0.656936	-0.191190
C	0.522035	-1.306391	-0.467639
C	-1.852987	-2.212488	2.128812
C	1.171597	-0.134823	-0.852540
C	1.301095	-2.301910	0.100506
C	-1.643238	1.765902	0.562627
C	2.532885	-0.007450	-0.655585
C	-3.475974	-0.296272	-1.976344
C	3.190918	-1.080552	-0.072077
H	-1.234482	-1.270273	-1.667749
H	-1.249019	-2.511545	-0.447200
H	-0.457432	-0.583470	1.970982
H	-2.126678	-0.105398	2.229647
H	-2.875261	-2.466510	1.845847
H	-1.185696	-2.973992	1.725890
H	-1.783289	-2.269924	3.215284
H	-2.878782	1.699828	-1.650462
H	0.625554	0.677339	-1.316636
H	0.849107	-3.236670	0.415183
H	-0.965658	1.647066	1.390463
H	3.061687	0.888633	-0.947660
H	-3.687169	-1.106761	-1.282154
H	-2.959484	-0.705698	-2.846120
H	-4.423410	0.118959	-2.315812

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	1.735739
O2	N7	1.229345
O3	N7	1.238987
N4	C9	1.460611
N4	C10	1.371569
N4	C8	1.463774
N5	C10	1.330234
N5	H26	1.011083
N5	C17	1.443991
N6	C18	1.307967
N6	C14	1.330165
N7	C15	1.370279
C8	C11	1.505950
C8	H19	1.087724
C8	H20	1.090096
C9	H21	1.096072
C9	C12	1.517324
C9	H22	1.088847
C10	C15	1.399779
C11	C14	1.385923
C11	C13	1.393790
C12	H23	1.090706
C12	H25	1.090219
C12	H24	1.089730
C13	C16	1.381347
C13	H27	1.083123
C14	H28	1.084938
C15	H29	1.076359
C16	C18	1.387457
C16	H30	1.080696
C17	H33	1.088710
C17	H32	1.091284
C17	H31	1.087840

Solvation input


CPCM Dielectric	-0.04113777Eh
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	-1257.86133844	Eh
Nuclear Repulsion	1454.24847099	Eh
Electronic Energy	-2712.10980943	Eh
One Electron Energy	-4607.29409771	Eh
Two Electron Energy	1895.18428828	Eh
Potential Energy	-2511.73529500	Eh
Kinetic Energy	1253.87395656	Eh
Virial Ratio	2.00318005
Dispersion correction	-0.016272399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.44641	24.98154	-1.46487
y	-9.94147	6.49049	-3.45098
z	-0.11589	-1.28119	-1.39708
μ [Debye]			10.16940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.86133844	Eh
Final Single Point Energy	-1257.87761084
CPCM Dielectric	-0.04113777	Eh
Nuclear Repulsion	1454.24847099	Eh
Dispersion correction	-0.016272399	Eh

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