Nitenpyram_CONF48_octanol

Title:	Nitenpyram_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352652
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_CONF48_octanol
Cl	4.701617	-2.415466	-0.962102
O	-2.522689	4.431433	1.068620
O	-3.235666	3.483148	-0.716930
N	-1.333115	-0.003613	0.578020
N	-2.803450	0.844044	-0.987320
N	3.047955	-1.784518	0.944781
N	-2.629556	3.430211	0.362526
C	-0.110548	0.227752	1.325255
C	-2.004791	-1.281713	0.839151
C	-2.079878	1.045158	0.109034
C	1.083202	-0.438762	0.691954
C	-1.290481	-2.518808	0.327878
C	1.367365	-0.292876	-0.662418
C	1.964049	-1.197830	1.445219
C	-2.069983	2.260807	0.806681
C	2.487633	-0.898354	-1.197913
C	-2.608979	-0.204229	-1.960668
C	3.286423	-1.631504	-0.332231
H	-0.221827	-0.112009	2.360004
H	0.094724	1.296365	1.369418
H	-2.141026	-1.369235	1.923005
H	-3.006769	-1.238164	0.417444
H	-1.939940	-3.382788	0.476772
H	-1.060006	-2.455442	-0.735364
H	-0.364583	-2.720590	0.864151
H	-3.405793	1.612937	-1.247917
H	0.717997	0.290199	-1.303841
H	1.787677	-1.348351	2.505247
H	-1.635688	2.324383	1.789548
H	2.731889	-0.803585	-2.246410
H	-1.589219	-0.580300	-1.928427
H	-2.785546	0.211614	-2.950523
H	-3.294166	-1.041077	-1.820200

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	1.736119
O2	N7	1.229811
O3	N7	1.239111
N4	C8	1.451399
N4	C9	1.467269
N4	C10	1.370228
N5	C10	1.328908
N5	H26	1.010903
N5	C17	1.443642
N6	C14	1.330223
N6	C18	1.308067
N7	C15	1.370365
C8	C11	1.506768
C8	H20	1.089046
C8	H19	1.094772
C9	H22	1.087977
C9	H21	1.095883
C9	C12	1.517248
C10	C15	1.401646
C11	C13	1.391530
C11	C14	1.385454
C12	H25	1.088849
C12	H24	1.089779
C12	H23	1.091067
C13	C16	1.381434
C13	H27	1.083088
C14	H28	1.085091
C15	H29	1.076421
C16	H30	1.080735
C16	C18	1.387436
C17	H31	1.087373
C17	H32	1.088078
C17	H33	1.090654

Solvation input


CPCM Dielectric	-0.04286953Eh
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	-1257.85881599	Eh
Nuclear Repulsion	1439.46372622	Eh
Electronic Energy	-2697.32254221	Eh
One Electron Energy	-4577.49927473	Eh
Two Electron Energy	1880.17673252	Eh
Potential Energy	-2511.73171161	Eh
Kinetic Energy	1253.87289562	Eh
Virial Ratio	2.00317889
Dispersion correction	-0.016575752	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.84044	21.21087	-0.62957
y	-5.70742	2.41659	-3.29084
z	0.79362	-1.47141	-0.67779
μ [Debye]			8.68885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.85881599	Eh
Final Single Point Energy	-1257.87539174
CPCM Dielectric	-0.04286953	Eh
Nuclear Repulsion	1439.46372622	Eh
Dispersion correction	-0.016575752	Eh

Report data

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