Nitenpyram_CONF44_water

Title:	Nitenpyram_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352614
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_CONF44_water
Cl	4.735631	-0.556349	0.152165
O	-1.246296	3.299645	2.070476
O	-2.341046	3.369251	0.226316
N	-1.843756	-0.774103	-0.021516
N	-2.561522	1.101136	-1.185524
N	2.406134	0.117141	-0.789557
N	-1.712406	2.725347	1.082319
C	-1.020665	-1.410092	-1.057988
C	-1.745723	-1.381126	1.306625
C	-1.985191	0.592128	-0.105414
C	0.449874	-1.270547	-0.767311
C	-2.215781	-2.823452	1.324583
C	1.183095	-2.281184	-0.155038
C	1.122417	-0.092546	-1.064004
C	-1.516802	1.380959	0.956316
C	2.521114	-2.081971	0.136080
C	-3.282837	0.384178	-2.210414
C	3.064185	-0.854715	-0.204273
H	-1.243041	-0.977033	-2.030449
H	-1.294983	-2.461458	-1.126790
H	-0.727518	-1.321352	1.706854
H	-2.382684	-0.807578	1.978105
H	-1.572293	-3.492761	0.754572
H	-2.212170	-3.177101	2.355583
H	-3.232582	-2.917672	0.943943
H	-2.597793	2.111487	-1.212112
H	0.714282	-3.225830	0.092328
H	0.608369	0.723492	-1.558940
H	-0.928981	0.940595	1.742878
H	3.114964	-2.850390	0.609446
H	-3.637204	-0.575345	-1.844234
H	-2.674034	0.217450	-3.099608
H	-4.144443	0.980082	-2.502781

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	1.734878
O2	N7	1.234314
O3	N7	1.241991
N4	C9	1.463573
N4	C10	1.376092
N4	C8	1.468412
N5	C10	1.325852
N5	C17	1.443857
N5	H26	1.011351
N6	C18	1.311523
N6	C14	1.329368
N7	C15	1.364374
C8	H19	1.087507
C8	C11	1.505474
C8	H20	1.088740
C9	C12	1.517096
C9	H22	1.088835
C9	H21	1.095672
C10	C15	1.403180
C11	C13	1.390640
C11	C14	1.388534
C12	H24	1.089973
C12	H25	1.089793
C12	H23	1.089479
C13	H27	1.083204
C13	C16	1.383738
C14	H28	1.084032
C15	H29	1.076166
C16	H30	1.080371
C16	C18	1.384530
C17	H32	1.090461
C17	H33	1.087633
C17	H31	1.086438

Solvation input


CPCM Dielectric	-0.05536573Eh
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	-1257.85886758	Eh
Nuclear Repulsion	1465.06105508	Eh
Electronic Energy	-2722.91992266	Eh
One Electron Energy	-4629.21058032	Eh
Two Electron Energy	1906.29065766	Eh
Potential Energy	-2511.73111142	Eh
Kinetic Energy	1253.87224384	Eh
Virial Ratio	2.00317945
Dispersion correction	-0.016405063	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.02918	25.21477	-1.81440
y	-14.75190	9.44209	-5.30981
z	-3.35844	1.28714	-2.07131
μ [Debye]			15.20336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.85886758	Eh
Final Single Point Energy	-1257.87527265
CPCM Dielectric	-0.05536573	Eh
Nuclear Repulsion	1465.06105508	Eh
Dispersion correction	-0.016405063	Eh

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