Nitenpyram_CONF13_water

Title:	Nitenpyram_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352638
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_CONF13_water
Cl	4.938124	-1.093721	0.159389
O	-1.806298	4.025542	1.010646
O	-2.907477	3.345422	-0.701626
N	-1.689445	-0.524214	0.295932
N	-2.745006	0.740876	-1.338956
N	2.633247	-2.300204	0.175572
N	-2.172322	3.106216	0.271061
C	-0.950161	-1.432539	-0.582051
C	-1.396958	-0.658247	1.723320
C	-2.072604	0.693368	-0.194346
C	0.539737	-1.292595	-0.416183
C	-1.614976	-2.069452	2.235226
C	1.198410	-0.092627	-0.675134
C	1.313848	-2.360028	0.006624
C	-1.737087	1.843830	0.541126
C	2.565991	-0.010833	-0.500437
C	-3.441044	-0.350385	-1.982760
C	3.219699	-1.156070	-0.070194
H	-1.206427	-1.236899	-1.620097
H	-1.253277	-2.460564	-0.384232
H	-0.375318	-0.336544	1.952851
H	-2.069691	0.006669	2.262122
H	-2.624901	-2.420735	2.024337
H	-0.907350	-2.790298	1.827538
H	-1.482461	-2.068028	3.316874
H	-2.957134	1.674359	-1.663685
H	0.654847	0.778661	-1.020018
H	0.851653	-3.317506	0.219033
H	-1.055414	1.778207	1.370748
H	3.103851	0.905866	-0.694472
H	-3.621636	-1.166951	-1.288918
H	-2.896003	-0.736421	-2.844377
H	-4.402806	0.017614	-2.333183

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	1.734814
O2	N7	1.235362
O3	N7	1.242494
N4	C9	1.463199
N4	C10	1.367366
N4	C8	1.463711
N5	C10	1.328350
N5	H26	1.010860
N5	C17	1.445615
N6	C18	1.308957
N6	C14	1.331516
N7	C15	1.362345
C8	C11	1.505620
C8	H19	1.086962
C8	H20	1.089884
C9	H21	1.095411
C9	C12	1.516931
C9	H22	1.088573
C10	C15	1.406077
C11	C14	1.384712
C11	C13	1.393136
C12	H23	1.089873
C12	H25	1.089736
C12	H24	1.089295
C13	C16	1.381118
C13	H27	1.083304
C14	H28	1.084208
C15	H29	1.075759
C16	C18	1.387087
C16	H30	1.080407
C17	H33	1.087753
C17	H32	1.090173
C17	H31	1.086651

Solvation input


CPCM Dielectric	-0.05268036Eh
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	-1257.86003400	Eh
Nuclear Repulsion	1451.49955993	Eh
Electronic Energy	-2709.35959393	Eh
One Electron Energy	-4601.56191737	Eh
Two Electron Energy	1892.20232344	Eh
Potential Energy	-2511.73720030	Eh
Kinetic Energy	1253.87716630	Eh
Virial Ratio	2.00317644
Dispersion correction	-0.016181074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.47728	24.21578	-1.26150
y	-9.05429	5.28364	-3.77064
z	0.63470	-1.90713	-1.27243
μ [Debye]			10.61127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.860034	Eh
Final Single Point Energy	-1257.87621507
CPCM Dielectric	-0.05268036	Eh
Nuclear Repulsion	1451.49955993	Eh
Dispersion correction	-0.016181074	Eh

Report data

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