Nitenpyram_CONF39_water

Title:	Nitenpyram_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352617
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_CONF39_water
Cl	4.640137	-0.572614	0.898162
O	-2.963802	2.964440	1.881458
O	-1.873389	3.340703	0.071724
N	-1.888508	-0.785344	-0.552589
N	-1.014415	1.226992	-1.322864
N	2.048442	-0.689125	1.102176
N	-2.382760	2.537641	0.876010
C	-0.848200	-1.624621	-1.136816
C	-2.940058	-1.504380	0.166952
C	-1.730456	0.551625	-0.425160
C	0.545651	-1.340604	-0.645807
C	-2.509429	-2.111164	1.490458
C	1.633248	-1.541363	-1.489096
C	0.819479	-0.916885	0.647032
C	-2.315614	1.193405	0.689591
C	2.917486	-1.318715	-1.028516
C	-0.809783	0.874298	-2.712057
C	3.049717	-0.886329	0.280115
H	-0.865338	-1.598070	-2.226885
H	-1.101948	-2.653031	-0.876285
H	-3.789800	-0.837541	0.300876
H	-3.286827	-2.296130	-0.499000
H	-3.345432	-2.662893	1.920816
H	-1.684663	-2.814050	1.364184
H	-2.200120	-1.357791	2.214867
H	-0.925670	2.209797	-1.099719
H	1.478354	-1.869267	-2.509863
H	0.023366	-0.741589	1.360559
H	-2.739692	0.622487	1.495337
H	3.776893	-1.466566	-1.666191
H	-0.709010	1.800540	-3.271482
H	-1.658998	0.328982	-3.118875
H	0.098613	0.294282	-2.874472

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	1.734888
O2	N7	1.237212
O3	N7	1.245489
N4	C10	1.352296
N4	C9	1.463048
N4	C8	1.458749
N5	H26	1.011719
N5	C17	1.447800
N5	C10	1.332182
N6	C18	1.310429
N6	C14	1.330181
N7	C15	1.358761
C8	C11	1.504851
C8	H19	1.090527
C8	H20	1.090822
C9	H21	1.088426
C9	H22	1.091150
C9	C12	1.518320
C10	C15	1.413139
C11	C14	1.387787
C11	C13	1.390794
C12	H24	1.090978
C12	H25	1.089959
C12	H23	1.090190
C13	H27	1.083272
C13	C16	1.382380
C14	H28	1.083349
C15	H29	1.074717
C16	C18	1.384542
C16	H30	1.080310
C17	H31	1.086755
C17	H33	1.089945
C17	H32	1.088134

Solvation input


CPCM Dielectric	-0.06014676Eh
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	-1257.85998547	Eh
Nuclear Repulsion	1476.10936555	Eh
Electronic Energy	-2733.96935102	Eh
One Electron Energy	-4651.23195203	Eh
Two Electron Energy	1917.26260101	Eh
Potential Energy	-2511.73497551	Eh
Kinetic Energy	1253.87499004	Eh
Virial Ratio	2.00317814
Dispersion correction	-0.016868682	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.12672	22.05294	-0.07378
y	-11.16738	6.28706	-4.88032
z	-10.31006	6.27909	-4.03097
μ [Debye]			16.09014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.85998547	Eh
Final Single Point Energy	-1257.87685415
CPCM Dielectric	-0.06014676	Eh
Nuclear Repulsion	1476.10936555	Eh
Dispersion correction	-0.016868682	Eh

Report data

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