Nitenpyram_CONF24_octanol

Title:	Nitenpyram_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352664
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_CONF24_octanol
Cl	4.745336	0.028071	-0.694026
O	-0.649174	2.843479	2.014032
O	-1.633244	3.075690	0.123970
N	-1.836912	-1.083067	-0.085473
N	-2.536974	0.873713	-1.103742
N	2.827310	-0.682231	0.913329
N	-1.212575	2.352700	1.038241
C	-0.768927	-1.730976	0.657282
C	-3.059706	-1.879307	-0.218520
C	-1.929780	0.284886	-0.076984
C	0.597548	-1.253843	0.251383
C	-3.748031	-2.142208	1.111116
C	0.942332	-1.025904	-1.077653
C	1.586659	-1.060076	1.203404
C	-1.367140	0.991949	0.990902
C	2.224735	-0.619240	-1.393301
C	-2.792997	0.292238	-2.400352
C	3.119652	-0.470175	-0.344290
H	-0.845569	-2.797633	0.431549
H	-0.884180	-1.649994	1.743804
H	-3.755654	-1.376627	-0.885243
H	-2.794107	-2.820666	-0.703180
H	-4.666865	-2.705527	0.942196
H	-3.127603	-2.726947	1.791005
H	-4.016533	-1.209965	1.610442
H	-2.612366	1.878721	-1.024456
H	0.214511	-1.157074	-1.868770
H	1.369928	-1.214491	2.255358
H	-1.015932	0.476193	1.867341
H	2.518761	-0.428024	-2.415612
H	-3.836449	-0.001614	-2.525994
H	-2.163742	-0.579163	-2.570086
H	-2.561445	1.034923	-3.161826

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	1.735918
O2	N7	1.229005
O3	N7	1.239181
N4	C9	1.465239
N4	C10	1.371128
N4	C8	1.453294
N5	C10	1.330276
N5	H26	1.010946
N5	C17	1.443904
N6	C18	1.308448
N6	C14	1.328956
N7	C15	1.370319
C8	H20	1.095615
C8	C11	1.503218
C8	H19	1.092971
C9	H22	1.091602
C9	H21	1.086991
C9	C12	1.520145
C10	C15	1.398886
C11	C13	1.391822
C11	C14	1.386445
C12	H23	1.090925
C12	H24	1.090458
C12	H25	1.091099
C13	H27	1.082957
C13	C16	1.381871
C14	H28	1.085091
C15	H29	1.075870
C16	C18	1.386911
C16	H30	1.080803
C17	H32	1.088169
C17	H33	1.088595
C17	H31	1.091296

Solvation input


CPCM Dielectric	-0.04496346Eh
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	-1257.86097558	Eh
Nuclear Repulsion	1472.98520928	Eh
Electronic Energy	-2730.84618487	Eh
One Electron Energy	-4645.51197801	Eh
Two Electron Energy	1914.66579314	Eh
Potential Energy	-2511.73631985	Eh
Kinetic Energy	1253.87534426	Eh
Virial Ratio	2.00317865
Dispersion correction	-0.016373485	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.96034	29.84746	-3.11289
y	-14.14868	9.94964	-4.19904
z	-3.27422	0.78491	-2.48931
μ [Debye]			14.71582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.86097558	Eh
Final Single Point Energy	-1257.87734907
CPCM Dielectric	-0.04496346	Eh
Nuclear Repulsion	1472.98520928	Eh
Dispersion correction	-0.016373485	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License