Nitenpyram_CONF19_water

Title:	Nitenpyram_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352633
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_CONF19_water
Cl	4.716020	-0.892087	-0.918430
O	-1.603881	3.574476	-1.554807
O	-2.478013	3.431085	0.399716
N	-1.799657	-0.688200	0.202906
N	-2.437968	1.035056	1.618296
N	2.464506	-2.132650	-0.526029
N	-1.930085	2.894830	-0.576990
C	-0.860146	-1.396567	1.079440
C	-1.844123	-1.172305	-1.176952
C	-1.978645	0.654836	0.433324
C	0.564518	-1.227301	0.624092
C	-2.289216	-2.619791	-1.271518
C	1.267375	-0.043805	0.836741
C	1.219852	-2.235007	-0.065931
C	-1.668943	1.556341	-0.596894
C	2.560275	0.081107	0.364355
C	-3.024416	0.191531	2.633429
C	3.095388	-1.005475	-0.310120
H	-1.125859	-2.452553	1.099602
H	-0.960851	-1.041032	2.102162
H	-2.563185	-0.559032	-1.717383
H	-0.878644	-1.051348	-1.681174
H	-2.403253	-2.880102	-2.323714
H	-1.571227	-3.319476	-0.845189
H	-3.251291	-2.774995	-0.783397
H	-2.509121	2.035204	1.747299
H	0.818642	0.778693	1.379740
H	0.722470	-3.180154	-0.252342
H	-1.157943	1.214662	-1.480078
H	3.130098	0.986098	0.518426
H	-3.867772	0.720112	3.071818
H	-2.320395	-0.038750	3.433761
H	-3.386776	-0.740275	2.207987

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	1.734747
O2	N7	1.234688
O3	N7	1.241672
N4	C9	1.462991
N4	C10	1.374363
N4	C8	1.467234
N5	C17	1.444282
N5	C10	1.326538
N5	H26	1.010940
N6	C14	1.330913
N6	C18	1.309638
N7	C15	1.363871
C8	H20	1.087431
C8	C11	1.505211
C8	H19	1.089090
C9	C12	1.517322
C9	H21	1.088678
C9	H22	1.095911
C10	C15	1.403558
C11	C14	1.386025
C11	C13	1.392799
C12	H25	1.089926
C12	H23	1.089900
C12	H24	1.089414
C13	C16	1.382151
C13	H27	1.082918
C14	H28	1.084177
C15	H29	1.076048
C16	H30	1.080484
C16	C18	1.386334
C17	H31	1.087581
C17	H32	1.090507
C17	H33	1.086540

Solvation input


CPCM Dielectric	-0.05255510Eh
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	-1257.85929898	Eh
Nuclear Repulsion	1460.31572024	Eh
Electronic Energy	-2718.17501922	Eh
One Electron Energy	-4619.41518847	Eh
Two Electron Energy	1901.24016925	Eh
Potential Energy	-2511.73322622	Eh
Kinetic Energy	1253.87392724	Eh
Virial Ratio	2.00317845
Dispersion correction	-0.016366953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.08660	24.71947	-1.36713
y	-10.08942	6.65941	-3.43001
z	7.47724	-4.72832	2.74891
μ [Debye]			11.70070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.85929898	Eh
Final Single Point Energy	-1257.87566593
CPCM Dielectric	-0.0525551	Eh
Nuclear Repulsion	1460.31572024	Eh
Dispersion correction	-0.016366953	Eh

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