Nitenpyram_CONF25_water

Title:	Nitenpyram_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352626
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_CONF25_water
Cl	4.999112	-2.632835	0.236476
O	-3.241450	3.582428	-2.002280
O	-3.737348	3.343141	0.071193
N	-1.064517	0.132407	0.155456
N	-2.707301	1.238347	1.366277
N	2.779410	-2.205553	-1.051146
N	-3.119565	2.966944	-0.939149
C	-0.070841	0.238664	-0.909438
C	-1.438751	-1.243873	0.508492
C	-2.040707	1.090696	0.227156
C	1.204167	-0.468949	-0.552081
C	-2.293033	-1.919259	-0.550322
C	2.007072	-0.052723	0.506422
C	1.642574	-1.555122	-1.290750
C	-2.303646	1.874354	-0.909667
C	3.187683	-0.718138	0.772484
C	-2.302374	0.782267	2.676105
C	3.513309	-1.785366	-0.051524
H	0.155101	1.294002	-1.061905
H	-0.443192	-0.150785	-1.862733
H	-0.519215	-1.805022	0.671161
H	-1.960391	-1.258182	1.461165
H	-3.229017	-1.381989	-0.710150
H	-1.777807	-2.000487	-1.507652
H	-2.541845	-2.929668	-0.224955
H	-3.433537	1.941045	1.332073
H	1.721056	0.792679	1.119397
H	1.051895	-1.921040	-2.123058
H	-1.872739	1.622062	-1.862486
H	3.834150	-0.414590	1.583180
H	-2.517856	1.572239	3.392070
H	-1.236325	0.573389	2.710029
H	-2.846096	-0.109434	2.988653

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	1.734577
O2	N7	1.234473
O3	N7	1.242566
N4	C9	1.469296
N4	C8	1.460370
N4	C10	1.369820
N5	H26	1.011125
N5	C10	1.328061
N5	C17	1.444861
N6	C18	1.309354
N6	C14	1.331490
N7	C15	1.363945
C8	H19	1.089970
C8	H20	1.095028
C8	C11	1.501355
C9	H21	1.089448
C9	H22	1.086232
C9	C12	1.518891
C10	C15	1.405569
C11	C14	1.384776
C11	C13	1.392239
C12	H24	1.090200
C12	H23	1.090995
C12	H25	1.090274
C13	H27	1.082704
C13	C16	1.381090
C14	H28	1.084221
C15	H29	1.075731
C16	H30	1.080411
C16	C18	1.387082
C17	H33	1.090161
C17	H31	1.087701
C17	H32	1.086849

Solvation input


CPCM Dielectric	-0.05189459Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1257.85963348	Eh
Nuclear Repulsion	1425.51136264	Eh
Electronic Energy	-2683.37099611	Eh
One Electron Energy	-4549.53967704	Eh
Two Electron Energy	1866.16868093	Eh
Potential Energy	-2511.73803968	Eh
Kinetic Energy	1253.87840621	Eh
Virial Ratio	2.00317513
Dispersion correction	-0.015622126	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.74673	22.55968	0.81295
y	-0.17452	-2.13702	-2.31154
z	6.04085	-3.42909	2.61177
μ [Debye]			9.10284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.85963348	Eh
Final Single Point Energy	-1257.8752556
CPCM Dielectric	-0.05189459	Eh
Nuclear Repulsion	1425.51136264	Eh
Dispersion correction	-0.015622126	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License