Nitenpyram_CONF55_octanol

Title:	Nitenpyram_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352646
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_CONF55_octanol
Cl	4.738475	-1.587986	-0.769848
O	-2.483133	3.973384	1.267213
O	-2.277091	3.476226	-0.809059
N	-1.615505	-0.449893	0.430956
N	-1.999123	0.864708	-1.449114
N	2.539197	-2.244829	0.450315
N	-2.321247	3.133298	0.381467
C	-0.648568	-0.544296	1.516184
C	-2.085076	-1.712837	-0.128240
C	-1.930308	0.755214	-0.124822
C	0.740528	-0.753037	0.974334
C	-3.020987	-2.449005	0.817291
C	1.456300	0.296650	0.401959
C	1.339605	-2.002639	0.973157
C	-2.199027	1.820758	0.747679
C	2.704338	0.062244	-0.141080
C	-1.279839	0.060030	-2.413309
C	3.181993	-1.239889	-0.085984
H	-0.923096	-1.369667	2.172724
H	-0.674377	0.355306	2.127652
H	-2.624449	-1.518427	-1.051663
H	-1.234210	-2.348883	-0.390302
H	-2.542877	-2.729287	1.756231
H	-3.899944	-1.846363	1.047835
H	-3.361138	-3.370233	0.341721
H	-2.344770	1.755926	-1.778845
H	1.043617	1.298547	0.382601
H	0.833281	-2.853207	1.417328
H	-2.332154	1.633971	1.799949
H	3.282675	0.858032	-0.588423
H	-0.495394	-0.522389	-1.935616
H	-0.808594	0.726674	-3.134184
H	-1.936889	-0.617767	-2.959773

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	1.735361
O2	N7	1.231462
O3	N7	1.239718
N4	C10	1.363918
N4	C9	1.458844
N4	C8	1.456571
N5	C17	1.447255
N5	C10	1.330592
N5	H26	1.011170
N6	C14	1.330805
N6	C18	1.307940
N7	C15	1.368141
C8	H20	1.088045
C8	C11	1.505577
C8	H19	1.089792
C9	H21	1.086935
C9	C12	1.520494
C9	H22	1.094168
C10	C15	1.403158
C11	C14	1.385785
C11	C13	1.393480
C12	H23	1.090301
C12	H24	1.090364
C12	H25	1.091114
C13	C16	1.381100
C13	H27	1.083734
C14	H28	1.084951
C15	H29	1.076979
C16	H30	1.080679
C16	C18	1.388071
C17	H31	1.087546
C17	H32	1.089104
C17	H33	1.090755

Solvation input


CPCM Dielectric	-0.04262012Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1257.85864773	Eh
Nuclear Repulsion	1454.08337345	Eh
Electronic Energy	-2711.94202118	Eh
One Electron Energy	-4606.76627165	Eh
Two Electron Energy	1894.82425046	Eh
Potential Energy	-2511.72448926	Eh
Kinetic Energy	1253.86584152	Eh
Virial Ratio	2.00318440
Dispersion correction	-0.016502065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.59820	23.22032	-0.37788
y	-7.73973	4.53382	-3.20592
z	-0.03997	-0.62266	-0.66264
μ [Debye]			8.37629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.85864773	Eh
Final Single Point Energy	-1257.8751498
CPCM Dielectric	-0.04262012	Eh
Nuclear Repulsion	1454.08337345	Eh
Dispersion correction	-0.016502065	Eh

Report data

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