Nitenpyram_CONF46_octanol

Title:	Nitenpyram_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352654
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_CONF46_octanol
Cl	4.568253	-2.509762	-1.269367
O	-2.567798	4.468444	1.000643
O	-3.419476	3.374426	-0.634648
N	-1.224026	0.062240	0.646879
N	-2.886877	0.752582	-0.799867
N	2.370912	-1.117800	-1.273090
N	-2.696576	3.420181	0.371071
C	0.044658	0.405934	1.262114
C	-1.830201	-1.194810	1.105472
C	-2.062458	1.051110	0.197431
C	1.198297	-0.363979	0.673195
C	-1.155583	-2.469394	0.632993
C	2.162824	-0.960300	1.474840
C	1.360693	-0.473796	-0.701159
C	-2.030732	2.308594	0.815004
C	3.223899	-1.633202	0.894167
C	-2.775562	-0.373919	-1.695130
C	3.261607	-1.674726	-0.489259
H	0.010620	0.247432	2.345406
H	0.243888	1.465979	1.107076
H	-1.841431	-1.178081	2.201417
H	-2.874518	-1.205464	0.799273
H	-1.056464	-2.506803	-0.451857
H	-0.169055	-2.613005	1.070094
H	-1.768041	-3.318571	0.940544
H	-3.537996	1.485647	-1.046665
H	2.085571	-0.910952	2.554349
H	0.641137	-0.027163	-1.378323
H	-1.488236	2.453927	1.733184
H	3.984406	-2.110516	1.495620
H	-3.409183	-1.210964	-1.396588
H	-1.745938	-0.720660	-1.756531
H	-3.088297	-0.052672	-2.687050

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	1.735851
O2	N7	1.229553
O3	N7	1.239415
N4	C8	1.451275
N4	C9	1.468990
N4	C10	1.372165
N5	C10	1.327927
N5	H26	1.011064
N5	C17	1.443223
N6	C18	1.310685
N6	C14	1.327550
N7	C15	1.369690
C8	H20	1.089690
C8	H19	1.095355
C8	C11	1.506809
C9	H22	1.088333
C9	H21	1.096130
C9	C12	1.517534
C10	C15	1.401310
C11	C13	1.388721
C11	C14	1.388266
C12	H24	1.088540
C12	H23	1.090011
C12	H25	1.091235
C13	H27	1.083394
C13	C16	1.384145
C14	H28	1.084340
C15	H29	1.076326
C16	H30	1.080715
C16	C18	1.384563
C17	H32	1.088175
C17	H33	1.088535
C17	H31	1.091443

Solvation input


CPCM Dielectric	-0.04256767Eh
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	-1257.85848822	Eh
Nuclear Repulsion	1438.66512377	Eh
Electronic Energy	-2696.52361199	Eh
One Electron Energy	-4576.12478291	Eh
Two Electron Energy	1879.60117092	Eh
Potential Energy	-2511.73422590	Eh
Kinetic Energy	1253.87573769	Eh
Virial Ratio	2.00317635
Dispersion correction	-0.016496352	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.70727	19.87025	0.16298
y	-6.31856	2.56005	-3.75851
z	6.80969	-5.37071	1.43898
μ [Debye]			10.23800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.85848822	Eh
Final Single Point Energy	-1257.87498457
CPCM Dielectric	-0.04256767	Eh
Nuclear Repulsion	1438.66512377	Eh
Dispersion correction	-0.016496352	Eh

Report data

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