Nitenpyram_CONF11_octanol

Title:	Nitenpyram_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352677
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_CONF11_octanol
Cl	4.887292	-1.281851	-0.847952
O	-2.128325	3.723750	-1.582072
O	-2.874868	3.478016	0.412737
N	-1.651879	-0.503273	0.177871
N	-2.460118	1.113671	1.626674
N	2.645443	-2.349625	-0.073275
N	-2.306812	3.021231	-0.588844
C	-0.733468	-1.171316	1.096858
C	-1.676872	-1.018828	-1.188381
C	-2.001205	0.797767	0.417709
C	0.689761	-1.142195	0.603070
C	-1.993484	-2.502038	-1.240604
C	1.362652	0.056054	0.372397
C	1.387817	-2.313883	0.358400
C	-1.852111	1.729420	-0.617688
C	2.667204	0.035756	-0.080278
C	-3.023376	0.202645	2.596698
C	3.248726	-1.208040	-0.281079
H	-1.050546	-2.203004	1.254431
H	-0.774281	-0.688463	2.070829
H	-2.454705	-0.482979	-1.729973
H	-0.733122	-0.824346	-1.710336
H	-1.200560	-3.126015	-0.828877
H	-2.920830	-2.729693	-0.713705
H	-2.121600	-2.795938	-2.282695
H	-2.640371	2.098539	1.763937
H	0.878834	1.009186	0.548259
H	0.913885	-3.276216	0.521522
H	-1.322853	1.465308	-1.516943
H	3.212624	0.950171	-0.265408
H	-3.300091	-0.741310	2.132036
H	-3.923543	0.653589	3.011143
H	-2.340374	-0.001925	3.422482

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	1.735423
O2	N7	1.229590
O3	N7	1.238751
N4	C8	1.460923
N4	C9	1.460502
N4	C10	1.368304
N5	C10	1.331162
N5	H26	1.010593
N5	C17	1.445052
N6	C14	1.330129
N6	C18	1.307803
N7	C15	1.369803
C8	C11	1.506737
C8	H19	1.090756
C8	H20	1.087857
C9	C12	1.517525
C9	H21	1.088798
C9	H22	1.095867
C10	C15	1.400805
C11	C13	1.393482
C11	C14	1.385640
C12	H24	1.090605
C12	H25	1.090296
C12	H23	1.089768
C13	C16	1.381008
C13	H27	1.083267
C14	H28	1.085037
C15	H29	1.076350
C16	H30	1.080699
C16	C18	1.387630
C17	H32	1.088768
C17	H33	1.090990
C17	H31	1.087903

Solvation input


CPCM Dielectric	-0.04136328Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1257.86167097	Eh
Nuclear Repulsion	1447.96656242	Eh
Electronic Energy	-2705.82823339	Eh
One Electron Energy	-4594.62738658	Eh
Two Electron Energy	1888.79915319	Eh
Potential Energy	-2511.73315264	Eh
Kinetic Energy	1253.87148167	Eh
Virial Ratio	2.00318230
Dispersion correction	-0.016162400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.08283	24.25062	-0.83221
y	-8.12552	5.15186	-2.97366
z	6.57464	-4.43722	2.13741
μ [Debye]			9.54572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.86167097	Eh
Final Single Point Energy	-1257.87783337
CPCM Dielectric	-0.04136328	Eh
Nuclear Repulsion	1447.96656242	Eh
Dispersion correction	-0.016162400	Eh

Report data

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