Nitenpyram_CONF30_octanol

Title:	Nitenpyram_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352659
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_CONF30_octanol
Cl	4.931558	-0.603039	0.331459
O	-1.780531	3.281232	1.969256
O	-2.685954	3.220556	0.026406
N	-1.640206	-0.819626	-0.138368
N	-2.544669	0.928982	-1.356573
N	2.588732	0.165536	-0.494027
N	-2.067967	2.664094	0.945584
C	-0.769991	-1.389521	-1.167448
C	-1.522043	-1.459941	1.168858
C	-1.969795	0.509448	-0.232645
C	0.688198	-1.257010	-0.810343
C	-2.815752	-1.446325	1.961077
C	1.449785	-2.348129	-0.409025
C	1.320109	-0.019357	-0.837486
C	-1.679249	1.354334	0.843365
C	2.776283	-2.172884	-0.054585
C	-3.192409	0.109196	-2.352794
C	3.277578	-0.883195	-0.114848
H	-0.953904	-0.907238	-2.125148
H	-1.026307	-2.442697	-1.292277
H	-1.255692	-2.498523	0.968433
H	-0.697020	-1.050266	1.761347
H	-3.623608	-1.910448	1.394671
H	-2.679577	-2.016970	2.880065
H	-3.130184	-0.442541	2.243442
H	-2.710653	1.925275	-1.400459
H	1.011676	-3.338406	-0.375411
H	0.785528	0.868084	-1.159298
H	-1.105537	0.994898	1.679676
H	3.391025	-3.004837	0.258065
H	-3.406905	-0.883571	-1.963137
H	-2.592391	0.007596	-3.259139
H	-4.136103	0.578919	-2.627482

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	1.735894
O2	N7	1.229383
O3	N7	1.239535
N4	C9	1.460413
N4	C10	1.372572
N4	C8	1.463236
N5	C10	1.330302
N5	H26	1.010978
N5	C17	1.443632
N6	C18	1.310772
N6	C14	1.327235
N7	C15	1.370044
C8	C11	1.507116
C8	H20	1.091082
C8	H19	1.087938
C9	H22	1.095235
C9	H21	1.090764
C9	C12	1.517063
C10	C15	1.398587
C11	C13	1.389824
C11	C14	1.389904
C12	H23	1.090347
C12	H24	1.090284
C12	H25	1.089119
C13	H27	1.083383
C13	C16	1.384173
C14	H28	1.084846
C15	H29	1.075991
C16	H30	1.080650
C16	C18	1.385000
C17	H32	1.091698
C17	H31	1.087855
C17	H33	1.089335

Solvation input


CPCM Dielectric	-0.04337094Eh
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	-1257.86029118	Eh
Nuclear Repulsion	1456.77043206	Eh
Electronic Energy	-2714.63072324	Eh
One Electron Energy	-4612.76163918	Eh
Two Electron Energy	1898.13091594	Eh
Potential Energy	-2511.73153621	Eh
Kinetic Energy	1253.87124502	Eh
Virial Ratio	2.00318138
Dispersion correction	-0.016221491	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.48936	26.37385	-1.11551
y	-12.39377	7.32713	-5.06663
z	-3.34248	1.20505	-2.13743
μ [Debye]			14.26213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.86029118	Eh
Final Single Point Energy	-1257.87651267
CPCM Dielectric	-0.04337094	Eh
Nuclear Repulsion	1456.77043206	Eh
Dispersion correction	-0.016221491	Eh

Report data

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