Nitenpyram_CONF45_water

Title:	Nitenpyram_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352613
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_CONF45_water
Cl	4.767911	-0.233973	0.074842
O	-2.102975	3.601250	-1.434835
O	-1.700012	3.207430	0.636942
N	-1.910067	-0.853562	-0.294124
N	-1.321278	0.646288	1.368494
N	2.669233	-1.459171	1.004560
N	-1.902991	2.794781	-0.518936
C	-0.938548	-1.889671	0.053446
C	-2.799397	-1.164130	-1.412623
C	-1.716349	0.426149	0.119752
C	0.488315	-1.418250	0.009546
C	-3.700578	-2.348931	-1.113331
C	0.980347	-0.621350	-1.021453
C	1.384341	-1.805970	0.992041
C	-1.901813	1.466649	-0.812726
C	2.308450	-0.241448	-1.016605
C	-1.483690	-0.250950	2.490144
C	3.096395	-0.697233	0.029348
H	-1.055892	-2.683032	-0.686043
H	-1.149103	-2.354472	1.018307
H	-3.431511	-0.300684	-1.604167
H	-2.216889	-1.349615	-2.319928
H	-4.354172	-2.522810	-1.968302
H	-3.147046	-3.271288	-0.937229
H	-4.328871	-2.154525	-0.244378
H	-1.133717	1.616429	1.581128
H	0.338449	-0.294253	-1.830227
H	1.053315	-2.430561	1.814323
H	-2.022713	1.242554	-1.858094
H	2.716257	0.381888	-1.799187
H	-1.637338	0.354080	3.379975
H	-0.606130	-0.874701	2.661612
H	-2.354142	-0.890834	2.362915

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	1.735121
O2	N7	1.236631
O3	N7	1.243999
N4	C9	1.462327
N4	C10	1.358853
N4	C8	1.462250
N5	C17	1.445515
N5	H26	1.010725
N5	C10	1.328119
N6	C18	1.309219
N6	C14	1.330930
N7	C15	1.360238
C8	C11	1.503364
C8	H19	1.090887
C8	H20	1.091481
C9	H21	1.087105
C9	H22	1.094040
C9	C12	1.518373
C10	C15	1.409451
C11	C14	1.385094
C11	C13	1.392876
C12	H24	1.090024
C12	H23	1.090135
C12	H25	1.089782
C13	C16	1.381379
C13	H27	1.083116
C14	H28	1.084361
C15	H29	1.075932
C16	C18	1.386584
C16	H30	1.080411
C17	H32	1.090219
C17	H31	1.086954
C17	H33	1.087808

Solvation input


CPCM Dielectric	-0.05640751Eh
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	-1257.85803882	Eh
Nuclear Repulsion	1471.92292879	Eh
Electronic Energy	-2729.78096761	Eh
One Electron Energy	-4642.64505206	Eh
Two Electron Energy	1912.86408446	Eh
Potential Energy	-2511.73394270	Eh
Kinetic Energy	1253.87590389	Eh
Virial Ratio	2.00317586
Dispersion correction	-0.016566977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.29565	26.83278	-1.46287
y	-14.06329	9.30220	-4.76109
z	-0.08611	0.19213	0.10602
μ [Debye]			12.66295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.85803882	Eh
Final Single Point Energy	-1257.87460579
CPCM Dielectric	-0.05640751	Eh
Nuclear Repulsion	1471.92292879	Eh
Dispersion correction	-0.016566977	Eh

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