Nitenpyram_CONF16_gas

Title:	Nitenpyram_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352708
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_CONF16_gas
Cl	4.907533	-0.968148	0.219765
O	-1.638338	3.931892	1.024568
O	-2.653449	3.330899	-0.765599
N	-1.729601	-0.613555	0.243879
N	-2.667046	0.736110	-1.390537
N	2.631113	-2.221041	0.247242
N	-1.998850	3.076670	0.244771
C	-0.950730	-1.475088	-0.643648
C	-1.502885	-0.811896	1.668800
C	-2.018341	0.657773	-0.215081
C	0.534340	-1.304082	-0.465445
C	-1.834389	-2.225339	2.115304
C	1.176861	-0.108048	-0.783617
C	1.323629	-2.321978	0.045481
C	-1.627531	1.755155	0.521320
C	2.535610	0.013512	-0.577352
C	-3.548521	-0.281477	-1.912250
C	3.206353	-1.086447	-0.053583
H	-1.219825	-1.258509	-1.676076
H	-1.229679	-2.515984	-0.471082
H	-0.473050	-0.567391	1.957514
H	-2.153123	-0.118376	2.199944
H	-2.839166	-2.509844	1.803246
H	-1.133203	-2.968902	1.737861
H	-1.792991	-2.278124	3.202545
H	-2.829050	1.691851	-1.681570
H	0.621720	0.726109	-1.194306
H	0.880995	-3.278813	0.305928
H	-0.983589	1.656110	1.377501
H	3.063318	0.925893	-0.813561
H	-3.801050	-1.008478	-1.142853
H	-3.114830	-0.816656	-2.759887
H	-4.470542	0.185898	-2.254538

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	1.727057
O2	N7	1.212212
O3	N7	1.230439
N4	C9	1.456413
N4	C10	1.382132
N4	C8	1.461706
N5	C10	1.344861
N5	H26	1.012120
N5	C17	1.443837
N6	C18	1.307173
N6	C14	1.326805
N7	C15	1.400271
C8	C11	1.505467
C8	H19	1.088681
C8	H20	1.091355
C9	H21	1.097132
C9	C12	1.518908
C9	H22	1.088987
C10	C15	1.378139
C11	C14	1.385689
C11	C13	1.394476
C12	H23	1.089908
C12	H25	1.089309
C12	H24	1.089500
C13	C16	1.379681
C13	H27	1.082897
C14	H28	1.085952
C15	H29	1.075880
C16	C18	1.390734
C16	H30	1.080143
C17	H33	1.088909
C17	H32	1.092242
C17	H31	1.088243

Total SCF energy

	Value	Units
Total Energy	-1257.83425882	Eh
Nuclear Repulsion	1455.67275558	Eh
Electronic Energy	-2713.50701440	Eh
One Electron Energy	-4610.61037336	Eh
Two Electron Energy	1897.10335896	Eh
Potential Energy	-2511.75720778	Eh
Kinetic Energy	1253.92294896	Eh
Virial Ratio	2.00311926
Dispersion correction	-0.016325060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.74450	25.70931	-1.03518
y	-9.83149	7.75367	-2.07781
z	0.27092	-0.93130	-0.66039
μ [Debye]			6.13466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.83425882	Eh
Final Single Point Energy	-1257.85058388
Nuclear Repulsion	1455.67275558	Eh
Dispersion correction	-0.016325060	Eh

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