Nitenpyram_CONF2_water

Title:	Nitenpyram_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352632
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_CONF2_water
Cl	4.914058	-0.995347	-0.872864
O	-2.110128	3.400930	-1.696183
O	-2.846644	3.260848	0.314495
N	-1.605932	-0.727566	0.299854
N	-2.424924	0.975872	1.644250
N	2.752758	-2.231399	-0.120557
N	-2.281526	2.742992	-0.664719
C	-0.635481	-1.308309	1.229840
C	-1.585588	-1.326726	-1.034501
C	-1.968459	0.581692	0.461544
C	0.774898	-1.171076	0.722506
C	-2.943736	-1.342553	-1.709578
C	1.385846	0.072174	0.575934
C	1.509826	-2.285236	0.353854
C	-1.837816	1.456571	-0.631253
C	2.672604	0.147605	0.079216
C	-2.894695	0.132548	2.718951
C	3.296510	-1.047298	-0.248093
H	-0.876721	-2.362400	1.373330
H	-0.712903	-0.834782	2.205273
H	-0.832973	-0.866433	-1.682360
H	-1.261534	-2.358085	-0.892760
H	-3.674822	-1.881989	-1.107871
H	-3.332158	-0.343699	-1.903963
H	-2.858127	-1.852453	-2.669120
H	-2.638426	1.962612	1.704057
H	0.868064	0.981940	0.854847
H	1.079151	-3.275920	0.445844
H	-1.335177	1.137268	-1.527199
H	3.173125	1.096977	-0.045324
H	-2.161654	0.038756	3.520536
H	-3.147517	-0.861070	2.358812
H	-3.792031	0.582053	3.138204

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	1.734791
O2	N7	1.235386
O3	N7	1.243541
N4	C9	1.462843
N4	C10	1.368110
N4	C8	1.464210
N5	C10	1.327604
N5	H26	1.011344
N5	C17	1.444598
N6	C18	1.309208
N6	C14	1.331482
N7	C15	1.361204
C8	C11	1.505121
C8	H19	1.090823
C8	H20	1.087056
C9	H22	1.090322
C9	H21	1.094541
C9	C12	1.516755
C10	C15	1.405947
C11	C14	1.384693
C11	C13	1.392986
C12	H25	1.089976
C12	H24	1.089205
C12	H23	1.089738
C13	C16	1.381363
C13	H27	1.083312
C14	H28	1.084158
C15	H29	1.075788
C16	H30	1.080434
C16	C18	1.387149
C17	H31	1.090268
C17	H32	1.086690
C17	H33	1.087676

Solvation input


CPCM Dielectric	-0.05320908Eh
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	-1257.85971353	Eh
Nuclear Repulsion	1452.97366845	Eh
Electronic Energy	-2710.83338198	Eh
One Electron Energy	-4604.65781218	Eh
Two Electron Energy	1893.82443020	Eh
Potential Energy	-2511.73846971	Eh
Kinetic Energy	1253.87875618	Eh
Virial Ratio	2.00317491
Dispersion correction	-0.016177388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.70430	25.93003	-0.77427
y	-6.84633	3.57512	-3.27121
z	6.60847	-3.91254	2.69593
μ [Debye]			10.95286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.85971353	Eh
Final Single Point Energy	-1257.87589092
CPCM Dielectric	-0.05320908	Eh
Nuclear Repulsion	1452.97366845	Eh
Dispersion correction	-0.016177388	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License