Nitenpyram_CONF71_gas

Title:	Nitenpyram_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352683
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_CONF71_gas
Cl	4.843059	-2.846761	0.822056
O	-4.971770	2.519539	-1.062162
O	-4.027609	2.962648	0.810294
N	-0.917118	0.422259	-0.354203
N	-1.615695	1.919867	1.273616
N	3.756249	-0.838116	-0.420778
N	-4.044307	2.411996	-0.288967
C	0.441943	0.922443	-0.505447
C	-1.287787	-0.567301	-1.359185
C	-1.860797	1.339485	0.083815
C	1.495932	-0.089759	-0.140584
C	-2.341755	-1.547684	-0.877887
C	1.283636	-1.110589	0.779854
C	2.758523	-0.016812	-0.713537
C	-2.957745	1.623692	-0.694050
C	2.312502	-1.978569	1.091515
C	-0.873911	1.293334	2.342524
C	3.531970	-1.783431	0.456331
H	0.562194	1.816764	0.107402
H	0.606400	1.254722	-1.539835
H	-1.588974	-0.097409	-2.303941
H	-0.378849	-1.125310	-1.587725
H	-2.002098	-2.067524	0.017887
H	-3.290568	-1.065372	-0.650941
H	-2.526887	-2.295675	-1.648112
H	-2.336136	2.580357	1.535814
H	0.312241	-1.233361	1.240901
H	2.980177	0.745205	-1.454843
H	-3.057578	1.240106	-1.693644
H	2.177435	-2.783412	1.799360
H	0.206188	1.330963	2.196077
H	-1.162217	0.250845	2.490097
H	-1.091608	1.834189	3.259972

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	1.727246
O2	N7	1.212264
O3	N7	1.229582
N4	C8	1.456058
N4	C10	1.386973
N4	C9	1.458291
N5	C10	1.346308
N5	H26	1.011944
N5	C17	1.444075
N6	C18	1.308909
N6	C14	1.325030
N7	C15	1.402188
C8	C11	1.506178
C8	H19	1.090804
C8	H20	1.098824
C9	C12	1.517777
C9	H21	1.097304
C9	H22	1.090767
C10	C15	1.374461
C11	C14	1.388428
C11	C13	1.390816
C12	H23	1.089959
C12	H24	1.088290
C12	H25	1.089500
C13	H27	1.082241
C13	C16	1.381697
C14	H28	1.085972
C15	H29	1.075311
C16	H30	1.080305
C16	C18	1.388755
C17	H31	1.090631
C17	H32	1.091642
C17	H33	1.087027

Total SCF energy

	Value	Units
Total Energy	-1257.83308649	Eh
Nuclear Repulsion	1430.72646169	Eh
Electronic Energy	-2688.55954818	Eh
One Electron Energy	-4560.47289635	Eh
Two Electron Energy	1871.91334817	Eh
Potential Energy	-2511.73814105	Eh
Kinetic Energy	1253.90505456	Eh
Virial Ratio	2.00313264
Dispersion correction	-0.016126354	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.94296	17.93792	0.99497
y	3.38686	-4.34803	-0.96117
z	-1.11819	1.58950	0.47131
μ [Debye]			3.71480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.83308649	Eh
Final Single Point Energy	-1257.84921284
Nuclear Repulsion	1430.72646169	Eh
Dispersion correction	-0.016126354	Eh

Report data

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