Nitenpyram_CONF19_octanol

Title:	Nitenpyram_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352670
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_CONF19_octanol
Cl	4.739116	-0.865208	-0.911999
O	-1.608572	3.577148	-1.552155
O	-2.452544	3.430431	0.413030
N	-1.778208	-0.687329	0.195556
N	-2.408083	1.022182	1.623596
N	2.494402	-2.112838	-0.518861
N	-1.919117	2.904754	-0.571751
C	-0.840679	-1.394555	1.071576
C	-1.852462	-1.186519	-1.175437
C	-1.959639	0.656804	0.425691
C	0.585330	-1.221185	0.621703
C	-2.352262	-2.618572	-1.241044
C	1.280698	-0.033251	0.836297
C	1.250079	-2.226094	-0.064766
C	-1.653400	1.558223	-0.596915
C	2.573854	0.101230	0.367535
C	-3.045064	0.169979	2.599269
C	3.119095	-0.983000	-0.304523
H	-1.103883	-2.451736	1.090063
H	-0.945788	-1.040054	2.094857
H	-2.553778	-0.555319	-1.718763
H	-0.888200	-1.106940	-1.690953
H	-2.500130	-2.893176	-2.285709
H	-1.652174	-3.339053	-0.818478
H	-3.308277	-2.727319	-0.727602
H	-2.466258	2.019737	1.773250
H	0.823698	0.785647	1.378674
H	0.759989	-3.175425	-0.254666
H	-1.147191	1.221716	-1.485259
H	3.136563	1.010988	0.521855
H	-3.904642	0.696146	3.011167
H	-2.378833	-0.082546	3.426055
H	-3.395901	-0.751733	2.140793

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	1.734177
O2	N7	1.228716
O3	N7	1.237204
N4	C9	1.460933
N4	C10	1.375708
N4	C8	1.465108
N5	C17	1.443583
N5	C10	1.330255
N5	H26	1.010394
N6	C18	1.308708
N6	C14	1.329424
N7	C15	1.372729
C8	C11	1.505305
C8	H20	1.088036
C8	H19	1.089610
C9	C12	1.518183
C9	H21	1.088789
C9	H22	1.096308
C10	C15	1.397162
C11	C14	1.386713
C11	C13	1.393117
C12	H24	1.089852
C12	H25	1.090602
C12	H23	1.090228
C13	C16	1.382055
C13	H27	1.083335
C14	H28	1.085117
C15	H29	1.076401
C16	C18	1.387265
C16	H30	1.080794
C17	H31	1.088754
C17	H32	1.091425
C17	H33	1.087584

Solvation input


CPCM Dielectric	-0.04087105Eh
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	-1257.86080229	Eh
Nuclear Repulsion	1459.56219023	Eh
Electronic Energy	-2717.42299251	Eh
One Electron Energy	-4618.05240850	Eh
Two Electron Energy	1900.62941599	Eh
Potential Energy	-2511.73500159	Eh
Kinetic Energy	1253.87419931	Eh
Virial Ratio	2.00317943
Dispersion correction	-0.016369175	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.44605	25.09958	-1.34647
y	-10.28270	7.16764	-3.11506
z	7.42542	-4.92687	2.49855
μ [Debye]			10.71160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.86080229	Eh
Final Single Point Energy	-1257.87717146
CPCM Dielectric	-0.04087105	Eh
Nuclear Repulsion	1459.56219023	Eh
Dispersion correction	-0.016369175	Eh

Report data

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