Nitenpyram_CONF21_octanol

Title:	Nitenpyram_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352667
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_CONF21_octanol
Cl	5.225254	-1.811402	0.028215
O	-4.467341	3.106987	-1.170454
O	-3.350330	3.389194	0.636727
N	-1.312541	-0.124519	-0.334286
N	-1.593001	1.519646	1.306686
N	2.838287	-2.384261	0.890059
N	-3.622225	2.708855	-0.367877
C	-0.657969	-1.087084	0.530165
C	-1.528740	-0.605150	-1.698929
C	-1.947548	0.972317	0.141867
C	0.833235	-1.196808	0.331078
C	-2.697226	-1.565825	-1.853256
C	1.575224	-0.341517	-0.473655
C	1.526788	-2.208623	0.983474
C	-3.003927	1.517869	-0.620095
C	2.944045	-0.516934	-0.586492
C	-0.300549	1.500969	1.959065
C	3.511669	-1.558527	0.126397
H	-1.102343	-2.069111	0.342748
H	-0.884787	-0.880058	1.574353
H	-1.630990	0.248756	-2.367116
H	-0.612004	-1.110318	-2.007761
H	-3.649071	-1.122213	-1.563095
H	-2.777043	-1.870488	-2.897129
H	-2.558046	-2.471859	-1.262449
H	-2.190914	2.300385	1.553537
H	1.100883	0.466937	-1.016127
H	0.997156	-2.912385	1.617848
H	-3.389208	1.015101	-1.487379
H	3.541530	0.136564	-1.206301
H	-0.239744	0.764857	2.760241
H	-0.140505	2.481823	2.401272
H	0.511328	1.327569	1.258208

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	1.734923
O2	N7	1.231609
O3	N7	1.243389
N4	C10	1.353885
N4	C9	1.462873
N4	C8	1.449921
N5	C10	1.334944
N5	H26	1.013898
N5	C17	1.447888
N6	C14	1.326501
N6	C18	1.310900
N7	C15	1.365413
C8	H20	1.088409
C8	C11	1.508431
C8	H19	1.094061
C9	H21	1.089075
C9	C12	1.520550
C9	H22	1.091319
C10	C15	1.412144
C11	C14	1.389390
C11	C13	1.389124
C12	H23	1.089493
C12	H24	1.090349
C12	H25	1.090560
C13	C16	1.384621
C13	H27	1.082993
C14	H28	1.085459
C15	H29	1.073964
C16	H30	1.080838
C16	C18	1.383952
C17	H33	1.086468
C17	H31	1.089698
C17	H32	1.087766

Solvation input


CPCM Dielectric	-0.04479631Eh
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	-1257.86202766	Eh
Nuclear Repulsion	1433.21872568	Eh
Electronic Energy	-2691.08075334	Eh
One Electron Energy	-4564.68574073	Eh
Two Electron Energy	1873.60498739	Eh
Potential Energy	-2511.72452254	Eh
Kinetic Energy	1253.86249488	Eh
Virial Ratio	2.00318977
Dispersion correction	-0.015762838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.29387	20.89623	1.60236
y	-0.87960	-1.54584	-2.42544
z	-2.05955	2.22118	0.16163
μ [Debye]			7.40028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.86202766	Eh
Final Single Point Energy	-1257.8777905
CPCM Dielectric	-0.04479631	Eh
Nuclear Repulsion	1433.21872568	Eh
Dispersion correction	-0.015762838	Eh

Report data

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