Nitenpyram_CONF34_gas

Title:	Nitenpyram_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352698
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_CONF34_gas
Cl	4.982556	-1.093922	0.202243
O	-2.027639	3.579136	2.042419
O	-2.850265	3.467382	0.066917
N	-1.633539	-0.521341	-0.025911
N	-2.570471	1.185741	-1.283629
N	2.638855	-0.005250	-0.077527
N	-2.243683	2.971653	1.015876
C	-0.822153	-1.093557	-1.091791
C	-1.490560	-1.130246	1.288195
C	-2.000419	0.804255	-0.125623
C	0.649450	-1.147270	-0.764898
C	-1.737736	-2.628941	1.257752
C	1.375723	-2.327691	-0.859564
C	1.346555	-0.010626	-0.368254
C	-1.762843	1.658655	0.929819
C	2.727345	-2.335129	-0.568771
C	-3.367838	0.325733	-2.127028
C	3.298157	-1.132622	-0.176936
H	-0.960871	-0.499182	-1.993809
H	-1.178436	-2.098220	-1.331951
H	-0.504519	-0.931182	1.725473
H	-2.226745	-0.665881	1.943088
H	-0.956180	-3.177153	0.732193
H	-1.759794	-3.010086	2.277965
H	-2.696093	-2.860543	0.792508
H	-2.783246	2.175394	-1.299264
H	0.887573	-3.246462	-1.163868
H	0.840190	0.944702	-0.271959
H	-1.171537	1.357339	1.776678
H	3.317488	-3.237293	-0.636029
H	-2.872200	0.089025	-3.070995
H	-4.307288	0.824547	-2.362563
H	-3.601321	-0.608895	-1.620143

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	1.726984
O2	N7	1.212230
O3	N7	1.230533
N4	C9	1.455363
N4	C10	1.379039
N4	C8	1.456667
N5	C10	1.345908
N5	H26	1.012389
N5	C17	1.444552
N6	C14	1.324610
N6	C18	1.309782
N7	C15	1.400920
C8	H19	1.089110
C8	C11	1.508429
C8	H20	1.092686
C9	H21	1.096866
C9	C12	1.519246
C9	H22	1.089260
C10	C15	1.378550
C11	C13	1.389182
C11	C14	1.391130
C12	H25	1.090202
C12	H24	1.089308
C12	H23	1.089761
C13	H27	1.083989
C13	C16	1.382569
C14	H28	1.085509
C15	H29	1.075920
C16	H30	1.080135
C16	C18	1.387582
C17	H31	1.092136
C17	H33	1.088566
C17	H32	1.089430

Total SCF energy

	Value	Units
Total Energy	-1257.83268870	Eh
Nuclear Repulsion	1448.40583498	Eh
Electronic Energy	-2706.23852368	Eh
One Electron Energy	-4596.15125966	Eh
Two Electron Energy	1889.91273597	Eh
Potential Energy	-2511.74277727	Eh
Kinetic Energy	1253.91008857	Eh
Virial Ratio	2.00312829
Dispersion correction	-0.016129328	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.69316	24.95604	-0.73711
y	-12.49548	9.30168	-3.19380
z	-4.46026	3.06812	-1.39214
μ [Debye]			9.05171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.8326887	Eh
Final Single Point Energy	-1257.84881803
Nuclear Repulsion	1448.40583498	Eh
Dispersion correction	-0.016129328	Eh

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