Nitenpyram_CONF2_gas

Title:	Nitenpyram_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352706
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_CONF2_gas
Cl	4.958997	-1.035949	-0.883295
O	-2.102874	3.431506	-1.623743
O	-2.756094	3.281587	0.412193
N	-1.589804	-0.725245	0.317582
N	-2.399933	0.966114	1.678263
N	2.806484	-2.238543	-0.064503
N	-2.244092	2.799739	-0.598206
C	-0.589695	-1.268059	1.231995
C	-1.598120	-1.335635	-1.005268
C	-1.938165	0.603270	0.469625
C	0.816745	-1.148771	0.707860
C	-2.976648	-1.352262	-1.641601
C	1.416749	0.088943	0.480227
C	1.568275	-2.274323	0.410173
C	-1.787164	1.477537	-0.585732
C	2.702286	0.142753	-0.018467
C	-3.033209	0.078650	2.623358
C	3.345703	-1.064978	-0.268430
H	-0.821461	-2.319566	1.421301
H	-0.663098	-0.757741	2.191316
H	-0.860783	-0.885151	-1.679497
H	-1.267896	-2.366671	-0.864940
H	-3.691442	-1.865790	-0.999055
H	-3.354789	-0.351093	-1.839706
H	-2.935425	-1.882823	-2.592507
H	-2.619562	1.952754	1.733772
H	0.885018	1.008682	0.691499
H	1.151873	-3.265489	0.563891
H	-1.304191	1.176898	-1.498711
H	3.196311	1.084972	-0.205842
H	-2.383623	-0.174373	3.464507
H	-3.342207	-0.846818	2.140631
H	-3.920245	0.564436	3.026890

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	1.726737
O2	N7	1.212765
O3	N7	1.230947
N4	C8	1.459800
N4	C9	1.456907
N4	C10	1.381819
N5	C10	1.343760
N5	H26	1.012313
N5	C17	1.442857
N6	C18	1.307516
N6	C14	1.326559
N7	C15	1.398984
C8	C11	1.505663
C8	H19	1.093261
C8	H20	1.089086
C9	C12	1.518399
C9	H22	1.091685
C9	H21	1.095987
C10	C15	1.378739
C11	C14	1.385742
C11	C13	1.394187
C12	H23	1.089728
C12	H25	1.089686
C12	H24	1.088382
C13	C16	1.379926
C13	H27	1.083187
C14	H28	1.086016
C15	H29	1.075722
C16	H30	1.080253
C16	C18	1.391072
C17	H33	1.088880
C17	H31	1.092481
C17	H32	1.088575

Total SCF energy

	Value	Units
Total Energy	-1257.83377078	Eh
Nuclear Repulsion	1451.88608408	Eh
Electronic Energy	-2709.71985486	Eh
One Electron Energy	-4603.07540763	Eh
Two Electron Energy	1893.35555276	Eh
Potential Energy	-2511.74915817	Eh
Kinetic Energy	1253.91538739	Eh
Virial Ratio	2.00312492
Dispersion correction	-0.016240699	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.46671	26.77856	-0.68816
y	-6.89156	5.09012	-1.80144
z	6.26983	-4.92609	1.34374
μ [Debye]			5.97424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.83377078	Eh
Final Single Point Energy	-1257.85001148
Nuclear Repulsion	1451.88608408	Eh
Dispersion correction	-0.016240699	Eh

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