Nitenpyram_CONF22_water

Title:	Nitenpyram_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352629
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_CONF22_water
Cl	4.556504	-0.433736	0.700795
O	-0.583297	3.451136	-1.227827
O	-1.471789	3.138975	0.701164
N	-1.951121	-0.854313	-0.384462
N	-2.544597	0.729584	1.205146
N	2.072409	-1.188182	0.877804
N	-1.138931	2.702538	-0.415457
C	-0.953384	-1.281869	-1.352400
C	-3.124030	-1.726048	-0.273864
C	-1.971402	0.433865	0.041407
C	0.452484	-1.038504	-0.880403
C	-2.861148	-3.038657	0.437591
C	1.420148	-0.499917	-1.718336
C	0.841025	-1.367415	0.410544
C	-1.376579	1.413610	-0.778342
C	2.708470	-0.311926	-1.250249
C	-2.750452	-0.185801	2.306852
C	2.961918	-0.676338	0.060897
H	-1.109742	-0.833023	-2.338571
H	-1.093520	-2.353672	-1.496615
H	-3.931955	-1.181797	0.209021
H	-3.473018	-1.927296	-1.291125
H	-2.074046	-3.616229	-0.048186
H	-2.580351	-2.895139	1.479767
H	-3.766670	-3.645269	0.413660
H	-2.529114	1.715180	1.429093
H	1.169130	-0.218429	-2.733527
H	0.128184	-1.791699	1.108640
H	-1.091268	1.182380	-1.789277
H	3.478763	0.111700	-1.878322
H	-1.982719	-0.957691	2.322423
H	-3.730123	-0.661898	2.287394
H	-2.675373	0.384038	3.229263

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	1.735232
O2	N7	1.236557
O3	N7	1.244232
N4	C10	1.356900
N4	C9	1.465561
N4	C8	1.454368
N5	H26	1.010837
N5	C10	1.330523
N5	C17	1.447087
N6	C18	1.311696
N6	C14	1.329196
N7	C15	1.359962
C8	C11	1.502822
C8	H19	1.094735
C8	H20	1.090503
C9	H21	1.087258
C9	H22	1.094127
C9	C12	1.515987
C10	C15	1.409150
C11	C13	1.388734
C11	C14	1.387693
C12	H25	1.090193
C12	H24	1.088841
C12	H23	1.090458
C13	C16	1.383553
C13	H27	1.082986
C14	H28	1.084203
C15	H29	1.075574
C16	H30	1.080410
C16	C18	1.384246
C17	H33	1.086828
C17	H32	1.089405
C17	H31	1.088793

Solvation input


CPCM Dielectric	-0.05797643Eh
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	-1257.85956713	Eh
Nuclear Repulsion	1478.60073451	Eh
Electronic Energy	-2736.46030164	Eh
One Electron Energy	-4656.68918049	Eh
Two Electron Energy	1920.22887885	Eh
Potential Energy	-2511.74172508	Eh
Kinetic Energy	1253.88215796	Eh
Virial Ratio	2.00317208
Dispersion correction	-0.016763573	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.74381	26.84323	-2.90058
y	-14.65162	10.07794	-4.57368
z	-0.06112	-0.68534	-0.74647
μ [Debye]			13.89624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.85956713	Eh
Final Single Point Energy	-1257.8763307
CPCM Dielectric	-0.05797643	Eh
Nuclear Repulsion	1478.60073451	Eh
Dispersion correction	-0.016763573	Eh

Report data

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