Nitenpyram_CONF65_gas

Title:	Nitenpyram_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352686
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_CONF65_gas
Cl	4.650632	-0.632890	-0.689502
O	-2.249369	3.604226	0.709145
O	-1.571991	2.819307	-1.170404
N	-1.792492	-0.999468	0.552152
N	-1.262434	0.172081	-1.399161
N	2.429607	-1.872869	-0.159950
N	-1.939435	2.674727	-0.005587
C	-0.796970	-1.143340	1.609888
C	-3.143933	-1.329684	0.992124
C	-1.682698	0.233170	-0.141048
C	0.596603	-0.961993	1.084135
C	-4.142988	-1.332646	-0.148549
C	1.307089	0.220313	1.252363
C	1.219966	-1.975441	0.369177
C	-2.004688	1.385227	0.534397
C	2.573242	0.342644	0.710451
C	-0.905281	-1.008889	-2.141767
C	3.075482	-0.745401	0.010324
H	-0.907658	-2.151592	2.016932
H	-0.970630	-0.448886	2.444368
H	-3.092910	-2.330175	1.428582
H	-3.494944	-0.661087	1.791451
H	-4.270756	-0.341667	-0.583661
H	-3.836647	-2.019024	-0.937835
H	-5.117798	-1.654464	0.216258
H	-1.173971	1.075923	-1.847873
H	0.870595	1.047532	1.798142
H	0.712628	-2.922216	0.211188
H	-2.346958	1.348227	1.555433
H	3.150650	1.248803	0.820447
H	-1.419687	-1.009282	-3.102809
H	-1.191905	-1.897440	-1.590298
H	0.169371	-1.046117	-2.327482

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	1.727285
O2	N7	1.212794
O3	N7	1.229926
N4	C9	1.459113
N4	C10	1.418442
N4	C8	1.459647
N5	C10	1.327856
N5	H26	1.012965
N5	C17	1.440039
N6	C18	1.310470
N6	C14	1.324284
N7	C15	1.399518
C8	C11	1.500449
C8	H19	1.092936
C8	H20	1.099446
C9	H21	1.092740
C9	H22	1.099616
C9	C12	1.516329
C10	C15	1.373732
C11	C14	1.388101
C11	C13	1.389582
C12	H23	1.089810
C12	H24	1.089923
C12	H25	1.089452
C13	H27	1.082910
C13	C16	1.382670
C14	H28	1.085696
C15	H29	1.077512
C16	C18	1.387899
C16	H30	1.080103
C17	H32	1.084340
C17	H33	1.091216
C17	H31	1.090053

Total SCF energy

	Value	Units
Total Energy	-1257.82994465	Eh
Nuclear Repulsion	1486.40732437	Eh
Electronic Energy	-2744.23726903	Eh
One Electron Energy	-4672.31906440	Eh
Two Electron Energy	1928.08179537	Eh
Potential Energy	-2511.75813261	Eh
Kinetic Energy	1253.92818795	Eh
Virial Ratio	2.00311163
Dispersion correction	-0.017704467	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.71338	26.96500	-0.74838
y	-9.72442	7.83776	-1.88667
z	2.42806	-1.91541	0.51265
μ [Debye]			5.32105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.82994465	Eh
Final Single Point Energy	-1257.84764912
Nuclear Repulsion	1486.40732437	Eh
Dispersion correction	-0.017704467	Eh

Report data

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