Nitenpyram_CONF9_water

Title:	Nitenpyram_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352605
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_CONF9_water
Cl	4.978504	-1.182424	0.104866
O	-1.925084	4.086985	0.944326
O	-3.027861	3.328283	-0.733450
N	-1.645665	-0.468157	0.321389
N	-2.776889	0.721182	-1.320566
N	2.654759	-2.351737	0.096886
N	-2.265991	3.138088	0.230046
C	-0.925667	-1.394444	-0.551653
C	-1.325586	-0.565648	1.745716
C	-2.082386	0.721289	-0.187866
C	0.567713	-1.279877	-0.395584
C	-1.491088	-1.973316	2.286420
C	1.240535	-0.077111	-0.597203
C	1.331577	-2.381253	-0.047498
C	-1.775635	1.900217	0.516194
C	2.612412	-0.026607	-0.445112
C	-3.459777	-0.403384	-1.919993
C	3.255531	-1.205050	-0.096495
H	-1.181301	-1.198823	-1.590074
H	-1.242425	-2.417699	-0.348615
H	-0.310540	-0.209525	1.951682
H	-2.008973	0.089252	2.283441
H	-1.339789	-1.947408	3.365296
H	-2.492883	-2.359738	2.099805
H	-0.767619	-2.678688	1.879191
H	-3.029822	1.640861	-1.655701
H	0.704192	0.821849	-0.876244
H	0.857838	-3.342375	0.117956
H	-1.074780	1.877834	1.331987
H	3.161286	0.891959	-0.593944
H	-3.607999	-1.204656	-1.200904
H	-2.923859	-0.800859	-2.782008
H	-4.436912	-0.067249	-2.259800

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	1.734847
O2	N7	1.235645
O3	N7	1.242958
N4	C9	1.463100
N4	C10	1.365594
N4	C8	1.462398
N5	C10	1.328662
N5	H26	1.010990
N5	C17	1.445786
N6	C14	1.331363
N6	C18	1.308898
N7	C15	1.361857
C8	H19	1.087168
C8	C11	1.505877
C8	H20	1.090234
C9	H21	1.095246
C9	H22	1.088605
C9	C12	1.516997
C10	C15	1.407007
C11	C14	1.384804
C11	C13	1.392834
C12	H23	1.089741
C12	H24	1.089835
C12	H25	1.089400
C13	C16	1.381206
C13	H27	1.083354
C14	H28	1.084232
C15	H29	1.075740
C16	H30	1.080360
C16	C18	1.387034
C17	H32	1.090075
C17	H33	1.087772
C17	H31	1.086782

Solvation input


CPCM Dielectric	-0.05294580Eh
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	-1257.86015551	Eh
Nuclear Repulsion	1448.65480588	Eh
Electronic Energy	-2706.51496139	Eh
One Electron Energy	-4595.82434515	Eh
Two Electron Energy	1889.30938376	Eh
Potential Energy	-2511.73537201	Eh
Kinetic Energy	1253.87521651	Eh
Virial Ratio	2.00317810
Dispersion correction	-0.016121334	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.07700	23.96674	-1.11025
y	-8.52798	4.76825	-3.75974
z	1.32800	-2.41011	-1.08211
μ [Debye]			10.33711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.86015551	Eh
Final Single Point Energy	-1257.87627684
CPCM Dielectric	-0.0529458	Eh
Nuclear Repulsion	1448.65480588	Eh
Dispersion correction	-0.016121334	Eh

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