Nitenpyram_CONF57_water

Title:	Nitenpyram_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352608
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_CONF57_water
Cl	4.774315	-0.039326	0.543245
O	-2.417934	3.494848	0.809628
O	-1.678923	2.951118	-1.131081
N	-1.851571	-1.023718	0.137272
N	-1.163213	0.368321	-1.589975
N	2.872945	-1.413724	-0.579115
N	-2.040811	2.626021	0.014586
C	-0.795161	-2.019954	-0.047321
C	-2.797045	-1.244856	1.235598
C	-1.679243	0.225460	-0.373571
C	0.591111	-1.473947	0.153196
C	-4.232795	-0.921099	0.870622
C	0.909206	-0.611672	1.199620
C	1.617587	-1.838544	-0.702123
C	-2.023758	1.331497	0.428359
C	2.205842	-0.154623	1.337195
C	-1.161061	-0.614804	-2.649509
C	3.136652	-0.595594	0.408478
H	-0.861648	-2.516864	-1.016323
H	-0.972819	-2.801206	0.690873
H	-2.738438	-2.303033	1.480002
H	-2.492616	-0.714855	2.143198
H	-4.563413	-1.519433	0.021779
H	-4.878410	-1.156194	1.716883
H	-4.383064	0.129604	0.626097
H	-1.021090	1.333012	-1.860640
H	0.154298	-0.292989	1.908077
H	1.423789	-2.510451	-1.530654
H	-2.307405	1.196814	1.456579
H	2.482298	0.518132	2.136096
H	-0.242724	-1.201797	-2.678891
H	-1.240623	-0.081740	-3.593442
H	-2.011300	-1.288842	-2.570794

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	1.734802
O2	N7	1.236598
O3	N7	1.244670
N4	C9	1.465996
N4	C10	1.360553
N4	C8	1.463750
N5	C17	1.445390
N5	H26	1.011972
N5	C10	1.329035
N6	C14	1.330987
N6	C18	1.309281
N7	C15	1.359151
C8	C11	1.503357
C8	H20	1.089425
C8	H19	1.091011
C9	H21	1.087615
C9	H22	1.094219
C9	C12	1.516379
C10	C15	1.408936
C11	C14	1.384975
C11	C13	1.392733
C12	H23	1.089884
C12	H24	1.090067
C12	H25	1.089197
C13	C16	1.381697
C13	H27	1.083216
C14	H28	1.084196
C15	H29	1.075096
C16	H30	1.080403
C16	C18	1.386859
C17	H31	1.090306
C17	H32	1.086967
C17	H33	1.087856

Solvation input


CPCM Dielectric	-0.05660596Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1257.85775636	Eh
Nuclear Repulsion	1476.42934210	Eh
Electronic Energy	-2734.28709846	Eh
One Electron Energy	-4651.80131577	Eh
Two Electron Energy	1917.51421731	Eh
Potential Energy	-2511.74053691	Eh
Kinetic Energy	1253.88278055	Eh
Virial Ratio	2.00317013
Dispersion correction	-0.016739113	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.60136	27.34005	-1.26131
y	-12.29463	7.43501	-4.85961
z	-2.08653	2.27995	0.19342
μ [Debye]			12.77090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.85775636	Eh
Final Single Point Energy	-1257.87449547
CPCM Dielectric	-0.05660596	Eh
Nuclear Repulsion	1476.4293421	Eh
Dispersion correction	-0.016739113	Eh

Report data

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